H. Ågren

发表

A self-consistent reaction field approach to liquid photoionization

H. Ågren, C. M. Llanos, K. Mikkelsen, 1987 .

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.

H. Ågren, N. A. Murugan, J. Kongsted, 2010, The journal of physical chemistry. B.

Achieving high-efficiency emission depletion nanoscopy by employing cross relaxation in upconversion nanoparticles

Sailing He, Hans Ågren, Qiusheng Wu, 2017, Nature Communications.

Cosensitizers for simultaneous filling up of both absorption valleys of porphyrins: a novel approach for developing efficient panchromatic dye-sensitized solar cells.

H. Ågren, H. Tian, Weihong Zhu, 2014, Chemical communications.

Wave-Function Engineering of CdSe/CdS Core/Shell Quantum Dots for Enhanced Electron Transfer to a TiO2 Substrate

H. Ågren, Licheng Sun, H. Tian, 2010 .

Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1

Yaoquan Tu, Hans Ågren, Xianqiang Sun, 2015, Scientific Reports.

Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene.

H. Ågren, B. Jansik, A. Rizzo, 2004, The Journal of chemical physics.

The hypermagnetizability of molecular oxygen

H. Ågren, O. Vahtras, A. Rizzo, 1997 .

The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models

H. Ågren, Yi Luo, D. Jonsson, 1997 .

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

Light upconverting core-shell nanostructures: nanophotonic control for emerging applications.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2015, Chemical Society reviews.

Angular anisotropy of the delay time of short pulses in impurity band based photonic crystals

H. Ågren, V. Kimberg, F. Gel’mukhanov, 2005 .

Solar cell sensitized with “green” InP-ZnS quantum dots: Effect of ZnS shell deposition

H. Ågren, A. J. Zavaraki, Q. Liu, 2020 .

Luminescent Color Conversion on Cyanostilbene‐Functionalized Quantum Dots via In‐situ Photo‐Tuning

H. Ågren, Yanli Zhao, S. Y. Tan, 2012, Advanced materials.

Spin uncoupling in ethylene activation by palladium and platinum atoms

H. Ågren, B. Minaev, 1999 .

Spin uncoupling in chemical reactions

H. Ågren, B. Minaev, 2001 .

Spin uncoupling in molecular hydrogen activation by platinum clusters

H. Ågren, B. Minaev, 1999 .

Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study

H. Ågren, A. Zakrzewska, R. Zaleśny, 2013 .

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Intense visible and near-infrared upconversion photoluminescence in colloidal LiYF₄:Er³+ nanocrystals under excitation at 1490 nm.

Paras N. Prasad, Guanying Chen, Hans Ågren, 2011, ACS nano.

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

Metaphotonics : An emerging field with opportunities and challenges

Paras N. Prasad, Alexander Baev, Martin Wegener, 2015 .

Ultrasmall monodisperse NaYF(4):Yb(3+)/Tm(3+) nanocrystals with enhanced near-infrared to near-infrared upconversion photoluminescence.

Guanying Chen, Tymish Y. Ohulchanskyy, Rajiv Kumar, 2010, ACS nano.

Recent research progress for upconversion assisted dye-sensitized solar cells

H. Ågren, Xugeng Guo, Li Wang, 2020 .

Magnetism from carbon nanocoil mixtures

H. Ågren, K. Webb, A. Ludwig, 2015 .

Host-Guest Interaction-Mediated Construction of Hydrogels and Nanovesicles for Drug Delivery.

H. Ågren, Yanli Zhao, Hongzhong Chen, 2015, Small.

Twisted π-system chromophores for all-optical switching.

Alexander Baev, Tobin J Marks, Paras N Prasad, 2011, Journal of the American Chemical Society.

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

Jacob Kongsted, Zilvinas Rinkevicius, N Arul Murugan, 2010, Proceedings of the National Academy of Sciences.

Einstein-Bohr recoiling double-slit gedanken experiment performed at the molecular level

H. Ågren, K. Ueda, O. Travnikova, 2015 .

Spin-spin and spin-orbit interactions in nanographene fragments: a quantum chemistry approach.

H. Ågren, B. Minaev, S. Perumal, 2012, The Journal of chemical physics.

Two-dimensional MXenes: From morphological to optical, electric, and magnetic properties and applications

Paras N. Prasad, Alexander Baev, Hans Ågren, 2020, Physics Reports.

Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory

Olav Vahtras, Boris F. Minaev, Hans Ågren, 1996 .

Theory and Calculation of the Phosphorescence Phenomenon.

H. Ågren, G. Baryshnikov, B. Minaev, 2017, Chemical reviews.

Dioxygen spectra and bioactivation

H. Ågren, N. A. Murugan, B. Minaev, 2013 .

Collision-induced electronic transitions in complexes between benzene and molecular oxygen

H. Ågren, K. Mikkelsen, B. Minaev, 1997 .

Collision-inducedb1Σg+–a1Δg,b1Σg+–X3Σg- anda1Δg–X3Σg- transition probabilities in molecularoxygen

H. Ågren, B. Minaev, 1997 .

Frequency‐dependent polarizabilities and first hyperpolarizabilities of H2O

Yi Luo, Olav Vahtras, Hans Ågren, 1993 .

Characterization of the binding mode of the PET tracer [18F]ASEM to a chimera structure of the α7 nicotinic acetylcholine receptor

H. Ågren, B. Långström, C. Halldin, 2017 .

Role of electronic localization and charge-vibrational coupling in resonant photoelectron spectra of polymers : Application to poly(para-phenylenevinylene)

W. R. Salaneck, H. Ågren, A. Baev, 2004 .

Properties and Spectroscopies

H. Ågren, K. Mikkelsen, V. Barone, 2007 .

Unimolecular Photopolymerization of High-Emissive Materials on Cylindrical Self-Assemblies

H. Ågren, Xin Li, Liangliang Zhu, 2015 .

Engineering topochemical polymerizations using block copolymer templates.

Kato L. Killops, H. Ågren, F. Beyer, 2014, Journal of the American Chemical Society.

Hierarchical chiral expression from the nano- to mesoscale in synthetic supramolecular helical fibers of a nonamphiphilic C3-symmetrical π-functional molecule.

H. Ågren, D. Amabilino, D. Beljonne, 2011, Journal of the American Chemical Society.

Effects of Graphene Nanopore Geometry on DNA Sequencing.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, The journal of physical chemistry letters.

One- and two-photon absorptions in asymmetrically substituted free-base porphyrins: a density functional theory study.

H. Ågren, B. Minaev, Prakash Chandra Jha, 2008, The Journal of chemical physics.

A quantum mechanical - Electrodynamical approach to nonlinear properties : Application to optical power limiting with platinum-organic compounds

H. Ågren, A. Baev, P. Norman, 2007 .

Light-matter interaction of strong laser pulses in the micro-, nano-, and picosecond regimes

H. Ågren, A. Baev, P. Norman, 2007 .

Decomposition of molecular properties.

H. Ågren, O. Vahtras, I. Harczuk, 2019, Physical chemistry chemical physics : PCCP.

Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).

P. Jørgensen, H. Ågren, K. Ruud, 2009, Physical chemistry chemical physics : PCCP.

Cubic response functions in the random phase approximation

H. Ågren, O. Vahtras, D. Jonsson, 1995 .

Response Theory and Calculations of Molecular Hyperpolarizabilities

P. Jørgensen, H. Ågren, K. Mikkelsen, 1995 .

Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism

H. Ågren, Yaoquan Tu, Li Gao, 2013 .

Thermal degradation of optical resonances in plasmonic nanoparticles.

S. V. Karpov, H. Ågren, S. Monti, 2021, Nanoscale.

Thermal effects in systems of colloidal plasmonic nanoparticles in high-intensity pulsed laser fields [Invited]

H. Ågren, S. Karpov, I. Rasskazov, 2017 .

Relativistic contributions to single and double core electron ionization energies of noble gases.

H. Ågren, P. Norman, H. Aksela, 2011, The Journal of chemical physics.

Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections.

H. Ågren, K. Ruud, Ž. Rinkevičius, 2005, The Journal of chemical physics.

Collective lattice resonances in disordered and quasi-random all-dielectric metasurfaces

H. Ågren, S. Karpov, I. Rasskazov, 2019, Journal of the Optical Society of America B.

Improved performance of colloidal CdSe quantum dot-sensitized solar cells by hybrid passivation.

H. Ågren, Licheng Sun, Junliang Sun, 2014, ACS applied materials & interfaces.

Time-dependent density-functional theory calculations of triplet-triplet absorption.

H. Ågren, Yi Luo, Ž. Rinkevičius, 2005, The Journal of chemical physics.

A facile route to grain morphology controllable perovskite thin films towards highly efficient perovskite solar cells

J. M. Gardner, H. Ågren, Y. Hao, 2018, Nano Energy.

Nonlinear propagation of strong multi-mode fields

H. Ågren, A. Baev, F. Gel’mukhanov, 2003 .

The Hartree–Fock magnetizability of C60

H. Ågren, H. Koch, K. Ruud, 1998 .

Nanostructured Solar Cells

Guanying Chen, Hans Ågren, Zhijun Ning, 2016, Nanomaterials.

Few-states models for three-photon absorption.

H. Ågren, Yi Luo, P. Norman, 2004, The Journal of chemical physics.

Theoretical calculations of excited state absorption

H. Ågren, O. Christiansen, P. Norman, 2000 .

Electric and magnetic properties of fullerenes

H. Ågren, K. Ruud, T. Helgaker, 1998 .

X-ray emission spectroscopy measurements of fluorine substituted methanes

H. Ågren, Yi Luo, J. Nordgren, 1994 .

MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone

H. Ågren, Hans Jørgen Aagaard Jensen, D. Nordfors, 1991 .

Conformational effects induced by guest encapsulation in an enantiopure water-soluble cryptophane.

H. Ågren, D. Cavagnat, T. Buffeteau, 2011, The Journal of organic chemistry.

Enantioselective complexation of chiral propylene oxide by an enantiopure water-soluble cryptophane.

H. Ågren, D. Cavagnat, T. Buffeteau, 2011, The Journal of organic chemistry.

The lowest states of the O3+ ion

H. Ågren, B. Roos, Per-Åke Malquist, 1983 .

The interpretation of the Wulf absorption band of ozone

H. Ågren, B. Minaev, 1994 .

Multiple excitations and charge transfer in the ESCA N1s (NO2) spectrum of paranitroaniline. A theoretical and experimental study

H. Ågren, B. Roos, P. Bagus, 1982 .

Core ionization energies of carbon–nitrogen molecules and solids

H. Ågren, A. Snis, S. Matar, 1999 .

Theory of solvent effects on electronic spectra

H. Ågren, K. Mikkelsen, 1991 .

X-ray excited photoelectron spectra of free molecules containing oxygen

H. Ågren, S. Svensson, S. Svensson, 1991 .

A theoretical study of x‐ray photoelectron spectra of model molecules for polymethylmethacrylate

H. Ågren, S. Svensson, A. N. D. Brito, 1991 .

Lanthanide‐Doped Fluoride Core/Multishell Nanoparticles for Broadband Upconversion of Infrared Light

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2015 .

MCSCF and DFT calculations of EPR parameters of sulfur centered radicals

H. Ågren, Maria Engström, O. Vahtras, 2000 .

Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals

H. Ågren, Maria Engström, O. Vahtras, 1999 .

Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state

H. Ågren, B. Minaev, Maria Engström, 1998 .

Surface polaritons in two-dimensional left-handed photonic crystals

Wei Lu, Yong Zeng, Ying Fu, 2006, physics/0603067.

The molecular structure of the surface of water-ethanol mixtures.

H. Ågren, O. Björneholm, A. N. D. Brito, 2021, Physical chemistry chemical physics : PCCP.

When are Antiaromatic Molecules Paramagnetic?

H. Ågren, D. Sundholm, G. Baryshnikov, 2020 .

Highly Controllable Synthesis and DFT Calculations of Double/Triple-Halide CsPbX3 (X = Cl, Br, I) Perovskite Quantum Dots: Application to Light-Emitting Diodes

H. Ågren, Guanying Chen, Xi-Yue Li, 2019, Nanomaterials.

The carbon and oxygen K-edge NEXAFS spectra of CO.

H. Ågren, B. von Issendorff, J. Söderström, 2020, Physical chemistry chemical physics : PCCP.

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory

H. Ågren, K. Ruud, B. Schimmelpfennig, 2002 .

Spin uncoupling in surface chemisorption of unsaturated hydrocarbons

H. Ågren, L. Pettersson, B. Minaev, 1998 .

Near-edge core photoabsorption in polyacenes: model molecules for graphite

H. Ågren, O. Vahtras, V. Carravetta, 1995 .

Core excitations of naphthalene: vibrational structure versus chemical shifts.

W. R. Salaneck, H. Ågren, R. Murdey, 2004, The Journal of chemical physics.

Core excitations of biphenyl.

W. R. Salaneck, H. Ågren, R. Friedlein, 2005, The journal of physical chemistry. A.

Nitrogen bonding structure in carbon nitride thin films studied by soft x-ray spectroscopy

H. Ågren, Yi Luo, Jinghua Guo, 2001 .

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments.

H. Ågren, Ž. Rinkevičius, M. Linares, 2016, Journal of chemical theory and computation.

Full color emissions based on intramolecular charge transfer effect modulated by formyl and boron-dipyrromethene moieties

H. Ågren, Yongshu Xie, Xin Li, 2017 .

Theoretical study of triplet state properties of free-base porphin

H. Ågren, B. Minaev, O. Loboda, 2005 .

The hyperpolarizability of the tricyanomethanide molecular ion in solution

H. Ågren, Yi Luo, A. Cesar, 1996 .

Huge upconversion luminescence enhancement by a cascade optical field modulation strategy facilitating selective multispectral narrow-band near-infrared photodetection

H. Ågren, Hongwei Song, N. Ding, 2020, Light, science & applications.

Mechanism for the Extremely Efficient Sensitization of Yb3+Luminescence in CsPbCl3 Nanocrystals.

H. Ågren, Yi Luo, Guanying Chen, 2019, The journal of physical chemistry letters.

Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes

H. Ågren, M. Ferbinteanu, F. Cimpoesu, 2013 .

Solvent effects on the polarizabilities and hyperpolarizabilities of conjugated polymers

H. Ågren, Yi Luo, P. Norman, 1999 .

Cluster approximations of chemically enhanced molecule-surface Raman spectra: The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold

Wei Hu, H. Ågren, Yi Luo, 2013 .

Response theory calculations of singlet-triplet transitions in molecular nitrogen

H. Ågren, B. Minaev, D. Jonsson, 1995 .

A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-peri-hexabenzocoronene

W. R. Salaneck, H. Ågren, Yi Luo, 2001 .

Band theory vs. Exciton theory interpretations of x-ray spectra of oligomers and polymers

H. Ågren, F. Gel’mukhanov, C. Liegener, 1997 .

Theory of X-ray excitons in conjugated molecules and polymers

H. Ågren, F. Gel’mukhanov, 1995 .

Modeling of Non-linear Optic Properties of Guest-Host Systems

Yaoquan Tu, Hans Ågren, H. Ågren, 2006 .

Microsecond Molecular Dynamics Simulations Provide Insight into the Allosteric Mechanism of the Gs Protein Uncoupling from the β2 Adrenergic Receptor.

H. Ågren, Yaoquan Tu, Xianqiang Sun, 2014, Journal of Physical Chemistry B.

Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study

H. Ågren, P. Jha, E. Jansson, 2007 .

Magnetic interactions in dehydrogenated Guanine-Cytosine base pair

H. Ågren, P. Jha, S. Chakrabarti, 2008 .

A High Affinity Red Fluorescence and Colorimetric Probe for Amyloid β Aggregates

H. Ågren, Nagarjun Narayanaswamy, T. Govindaraju, 2016, Scientific Reports.

Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3-1.5 microm fundamental wavelengths.

H. Ågren, Yi Luo, Jing-Dong Guo, 2005, The Journal of chemical physics.

Influence of electron-acceptor strength on the resonant two-photon absorption cross sections of diphenylaminofluorene-based chromophores

Yi Luo, Hans Ågren, H. Ågren, 2003 .

Effects of dipole alignment and channel interference on two-photon absorption cross sections of two-dimensional charge-transfer systems

H. Ågren, Yi Luo, P. Cronstrand, 2002 .

Calculations of two-photon absorption cross sections by means of density-functional theory

H. Ågren, Yi Luo, T. Helgaker, 2003 .

Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory

H. Ågren, K. Mikkelsen, Yi Luo, 1994 .

Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect

H. Ågren, D. Céolin, R. Püttner, 2019, Proceedings of the National Academy of Sciences of the United States of America.

Pulsed response theory prediction of ZnO nanocluster polarizabilities: A benchmark study

H. Ågren, P. Prasad, A. Baev, 2021 .

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex.

H. Ågren, N. A. Murugan, Guangjun Tian, 2016, The journal of physical chemistry. B.

An experimental and theoretical study of core-valence double ionisation of acetaldehyde (ethanal).

H. Ågren, R. Squibb, R. Feifel, 2016, Physical chemistry chemical physics : PCCP.

Frequency-dependent force fields for QMMM calculations.

H. Ågren, O. Vahtras, I. Harczuk, 2015, Physical chemistry chemical physics : PCCP.

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

H. Ågren, M. Samoć, N. A. Murugan, 2015, The journal of physical chemistry. B.

Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.

H. Ågren, N. A. Murugan, Ž. Rinkevičius, 2015, The journal of physical chemistry. A.

Enhancement of Internal Motions of Lysozyme through Interaction with Gold Nanoclusters and its Optical Imaging

H. Ågren, N. A. Murugan, J. Kongsted, 2015 .

Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory.

H. Ågren, Ž. Rinkevičius, Xin Li, 2014, Physical chemistry chemical physics : PCCP.

Simulations of light absorption of carbon particles in nanoaerosol clusters.

H. Ågren, N. A. Murugan, J. Kongsted, 2014, The journal of physical chemistry. A.

Two-Photon Absorption of Metal-Assisted Chromophores.

H. Ågren, Ž. Rinkevičius, Xin Li, 2014, Journal of chemical theory and computation.

Theory of natural circular dichroism in x-ray Raman scattering from molecules

H. Ågren, Yi Luo, O. Vahtras, 1997 .

Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin–orbit Hamiltonian

H. Ågren, K. Ruud, B. Schimmelpfennig, 1999 .

Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques

H. Ågren, T. Helgaker, Poul Jo, 1991 .

Nonlinear optical response of molecules in a nonequilibrium solvation model

Kristian O. Sylvester-Hvid, H. Ågren, K. Mikkelsen, 1998 .

Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory

H. Ågren, T. Helgaker, O. Vahtras, 1992 .

Multiconfigurational quadratic response theory calculations of two-photon electronic transition probabilities of H2O

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

Resonance enhanced Raman scattering from the complex electric-dipole polarizability : A theoretical study on N-2

H. Ågren, P. Norman, Abdelsalam Mohammed, 2009 .

Polarization propagator for x-ray spectra.

H. Ågren, P. Norman, U. Ekström, 2006, Physical review letters.

Geometry optimization of core electron excited molecules

H. Ågren, P. Norman, 1997 .

Erratum: Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent‐field calculations [J. Chem. Phys. 88, 3834 (1988)]

J. Olsen, H. Ågren, Poul Jo, 1988 .

Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde

J. Olsen, H. Ågren, T. Helgaker, 1992 .

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

H. Ågren, Ž. Rinkevičius, O. Vahtras, 2007 .

Ab initio modeling of excited state absorption of polyenes

H. Ågren, O. Christiansen, P. Norman, 2001 .

Evaluation of low-scaling methods for calculation of phosphorescence parameters.

H. Ågren, B. Minaev, P. Norman, 2006, The Journal of chemical physics.

Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations

H. Ågren, F. Himo, B. Minaev, 2000 .

Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses

H. Ågren, K. Ruud, B. Minaev, 2003 .

Excited state polarizabilities in solution obtained by cubic response theory : Calculations on para-, ortho-, and meta-nitroaniline

Kristian O. Sylvester-Hvid, H. Ågren, K. Mikkelsen, 1998 .

Multi-Photon Absorption of Molecules

H. Ågren, Yi Luo, P. Cronstrand, 2005 .

Solvent effects on optically detected magnetic resonance in triplet spin labels

H. Ågren, K. Ruud, B. Minaev, 2003 .

The Cotton–Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study

H. Ågren, K. Ruud, A. Rizzo, 2001 .

Ab initio calculations of three-photon absorption

H. Ågren, Yi Luo, P. Norman, 2003 .

Cubic Optical Response of Molecules in a Nonequilibrium and Equilibrium Solvation Model

Kristian O. Sylvester-Hvid, H. Ågren, K. Mikkelsen, 1999 .

A near-infrared “on–off” fluorescent and colourimetric cyanide chemodosimeter based on phenothiazine with applications in living cell imaging

H. Ågren, Qunjie Xu, Yi Qu, 2014 .

A metal-wire/quantum-dot composite metamaterial with negative ε and compensated optical loss

Ekaterina Ponizovskaya Devine, H. Ågren, Shih-Yuan Wang, 2008 .

A lossless negative dielectric constant from quantum dot exciton polaritons.

H. Ågren, L. Thylén, Y. Fu, 2008, Nano letters.

Acid/base switching of the tautomerism and conformation of a dioxoporphyrin for integrated binary subtraction.

H. Ågren, H. Tian, J. Andréasson, 2014, Chemistry.

Highly excited states of nitric oxide studied by high-resolution resonance-enhanced multiphoton ionization spectroscopy

H. Ågren, Yi Luo, Y. Achiba, 1991 .

Integrating Time-Resolved Imaging Information by Single-Luminophore Dual Thermally Activated Delayed Fluorescence.

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2020, Angewandte Chemie.

Helical Self-Assembly-Induced Singlet-Triplet Emissive Switching in a Mechanically Sensitive System.

H. Ågren, Hongwei Wu, Cheng Hang, 2017, Journal of the American Chemical Society.

Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared Luminescence.

H. Ågren, Xin Li, Lin Yu, 2017, Chemistry.

Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2010 .

A protected excitation-energy reservoir for efficient upconversion luminescence.

H. Ågren, Haichun Liu, Yong Zhang, 2017, Nanoscale.

Highly efficient generation of entangled photon pair by spontaneous parametric downconversion in defective photonic crystals

W. Lu, H. Ågren, Yong Zeng, 2007 .

Extended plane-wave-based transfer-matrix approach to simulating dispersive photonic crystals

H. Ågren, Yong Zeng, Xiaoshuang Chen, 2006 .

Angular properties of band structures in one-dimensional holographic photonic crystals

E. F. Pen, H. Ågren, V. Shelkovnikov, 2004 .

Helicity Inversion of Supramolecular Hydrogels Induced by Achiral Substituents.

H. Ågren, Yanli Zhao, Pei-Zhou Li, 2017, ACS nano.

Modelling the visible absorption spectra of copper(II) acetylacetonate by density functional theory

H. Ågren, Ž. Rinkevičius, O. Vahtras, 2010 .

Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine‐Substituted Phenylpyridine Ligands

H. Ågren, H. Tian, B. Minaev, 2011 .

Modulation of iridium(III) phosphorescence via photochromic ligands: a density functional theory study.

H. Ågren, H. Tian, Yaoquan Tu, 2010, Physical chemistry chemical physics : PCCP.

Ultra-Efficient Singlet Oxygen Generation from Manganese Doped Cesium Lead Chloride Perovskite Quantum Dots.

H. Ågren, Guanying Chen, Haichun Liu, 2020, ACS nano.

Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.

H. Ågren, K. Rissanen, R. Zaleśny, 2017, Physical chemistry chemical physics : PCCP.

A Fluorescence-Phosphorescence-Phosphorescence Triple-Channel Emission Strategy for Full-Color Luminescence.

H. Ågren, Hongwei Wu, G. Baryshnikov, 2020, Small.

Molecular stacking dependent phosphorescence-fluorescence dual emission in a single luminophore for self-recoverable mechanoconversion of multicolor luminescence.

H. Ågren, Hongwei Wu, Cheng Hang, 2016, Chemical communications.

Tuning for Visible Fluorescence and Near-Infrared Phosphorescence on a Unimolecular Mechanically Sensitive Platform via Adjustable CH-π Interaction.

H. Ågren, Hongwei Wu, Liangliang Zhu, 2017, ACS applied materials & interfaces.

Highly sensitive detection of low-level water content in organic solvents and cyanide in aqueous media using novel solvatochromic AIEE fluorophores

H. Ågren, Xin Li, Zhiyun Zhang, 2015 .

Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands

H. Ågren, H. Tian, B. Minaev, 2011 .

Titanium nitride nanoparticles as an alternative platform for plasmonic waveguides in the visible and telecommunication wavelength ranges

H. Ågren, S. Karpov, I. Rasskazov, 2018, Photonics and Nanostructures - Fundamentals and Applications.

Molecular dynamics simulations of a branched tetradecasaccharide substrate in the active site of a xyloglucan endo-transglycosylase

H. Ågren, H. Brumer, M. Czjzek, 2011 .

Contribution of TADF and exciplex emission for efficient “warm-white” OLEDs

H. Ågren, J. Gražulevičius, G. Baryshnikov, 2018 .

Сyclo[18]Carbon: Insight into Electronic Structure, Aromaticity and Surface Coupling.

H. Ågren, D. Sundholm, G. Baryshnikov, 2019, The journal of physical chemistry letters.

Molecular dynamics simulations reveal the assembly mechanism of polysaccharides in marine aerosols.

H. Ågren, Yaoquan Tu, C. Leck, 2014, Physical chemistry chemical physics : PCCP.

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory.

H. Ågren, Ž. Rinkevičius, P. Jha, 2008, Physical chemistry chemical physics : PCCP.

SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O

H. Ågren, S. Svensson, U. Wahlgren, 1975 .

IR, Raman and UV–vis spectra of the Ru(II) cyano complexes studied by DFT

H. Ågren, M. Gîrțu, G. Baryshnikov, 2011 .

Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling.

H. Ågren, A. Nordberg, N. A. Murugan, 2018, ACS chemical neuroscience.

Solar cells sensitized with type-II ZnSe-CdS core/shell colloidal quantum dots.

H. Ågren, Licheng Sun, H. Tian, 2011, Chemical communications.

Synthesis and photovoltaic properties of new [1,2,5]thiadiazolo[3,4-c]pyridine-based organic Broadly absorbing sensitizers for dye-sensitized solar cells

H. Ågren, Xiaoyu Zhang, J. Hua, 2014 .

Insight into Benzothiadiazole Acceptor in D–A−π–A Configuration on Photovoltaic Performances of Dye-Sensitized Solar Cells

H. Ågren, Weihong Zhu, Yongzhen Wu, 2014 .

Branched and linear alkoxy chains-wrapped push-pull porphyrins for developing efficient dye-sensitized solar cells

H. Ågren, Yongshu Xie, Xin Li, 2017 .

Pyrimidine-2-carboxylic Acid as an Electron-Accepting and Anchoring Group for Dye-Sensitized Solar Cells.

H. Ågren, H. Tian, J. Hua, 2015, ACS applied materials & interfaces.

Porphyrins Containing a Triphenylamine Donor and up to Eight Alkoxy Chains for Dye-Sensitized Solar Cells: A High Efficiency of 10.9%.

H. Ågren, Weihong Zhu, Yongshu Xie, 2015, ACS applied materials & interfaces.

Pure organic redox couple for quantum-dot-sensitized solar cells.

H. Ågren, Licheng Sun, H. Tian, 2011, Chemistry.

Quantum rod-sensitized solar cells.

H. Ågren, Licheng Sun, H. Tian, 2011, ChemSusChem.

Enhanced Photocurrent Density by Spin-Coated NiO Photocathodes for N-Annulated Perylene-Based p-Type Dye-Sensitized Solar Cells.

H. Ågren, H. Tian, J. Hua, 2016, ACS Applied Materials and Interfaces.

Direct SCF direct static-exchange calculations of electronic spectra

H. Ågren, L. Pettersson, O. Vahtras, 1997 .

Enhanced upconversion emission in colloidal (NaYF4:Er(3+))/NaYF4 core/shell nanoparticles excited at 1523 nm.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2014, Optics letters.

Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study.

H. Ågren, Ž. Rinkevičius, Elias Rudberg, 2006, Journal of chemical theory and computation.

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.

H. Ågren, A. Laaksonen, J. Kongsted, 2013, Physical chemistry chemical physics : PCCP.

In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization

H. Ågren, G. Kuttuva Rajarao, A. Pavankumar, 2013, Journal of biomolecular structure & dynamics.

Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations

H. Ågren, C. Liegener, 1994 .

Computational study of aromaticity, 1H NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives.

H. Ågren, G. Baryshnikov, Yongshu Xie, 2019, Physical chemistry chemical physics : PCCP.

Modulation of the structures and properties of bidipyrrin zinc complexes by introducing terminal α-methoxy groups

H. Ågren, Weihua Zhu, Yongshu Xie, 2017 .

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

H. Ågren, N. A. Murugan, Guangjun Tian, 2017, Molecules.

Cu2+-Selectivity gated photochromism in Schiff-modified diarylethenes with a star-shaped structure

H. Ågren, Xin Li, Shangshang Wang, 2017 .

Theoretical insight into the enhanced hindrance, thermal stability and optical properties of diarylethene with a benzobis(thiadiazole) bridge and benzothiophene rings

H. Ågren, H. Tian, Weihong Zhu, 2016 .

Synthesis and photochromism of a spirooxazine derivative featuring a carbazole moiety: Fast thermal bleaching and excellent fatigue resistance

H. Ågren, Xin Li, Qi Zou, 2014 .

Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations.

H. Ågren, N. A. Murugan, J. Kongsted, 2012, Journal of chemical theory and computation.

Molecular Phosphorescence in Polymer Matrix with Reversible Sensitivity.

H. Ågren, Hongwei Wu, Yanli Zhao, 2020, ACS applied materials & interfaces.

Photoresponsive Supramolecular Assemblies Based on a C3‐Symmetric Benzene‐1,3,5‐tricarboxamide‐Anchored Diarylethene

H. Ågren, H. Tian, Xin Li, 2016 .

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.

Jógvan Magnus Haugaard Olsen, H. Ågren, J. Kongsted, 2013, The journal of physical chemistry. B.

Type-II colloidal quantum dot sensitized solar cells with a thiourea based organic redox couple

H. Ågren, Licheng Sun, H. Tian, 2012 .

Auger decay of core-excited higher Rydberg states of carbon monoxide

H. Ågren, O. Björneholm, S. Svensson, 1997 .

Manipulating crystals through photoexcitation-induced molecular realignment

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2021 .

Atomistic description of plasmonic generation in alloys and core shell nanoparticles.

H. Ågren, L. Sørensen, V. Zakomirnyi, 2020, Physical chemistry chemical physics : PCCP.

Near-Edge X-ray Absorption Spectra of Carbon-Nitride Molecules and Solids

H. Ågren, A. Snis, S. Matar, 2001 .

Detailed study of pyridine at the C 1s and N 1s ionization thresholds: The influence of the vibrational fine structure

H. Ågren, M. Martins, L. Pettersson, 2001 .

The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase.

H. Ågren, M. Coreno, B. Gao, 2008, The Journal of chemical physics.

On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands

H. Ågren, K. Ruud, V. Carravetta, 2000 .

Vibronic and electronic states of doubly charged H2S studied by Auger and charge transfer spectroscopy and by ab initio calculations

H. Ågren, S. Svensson, L. Karlsson, 1990 .

Calculations of NEXAFS Spectra of Substituted Benzenes

H. Ågren, L. Pettersson, Li Yang, 1997 .

Vibronic structure fingerprints in NEXAFS : a theoretical study of 2-mercaptobenzoxazole

H. Ågren, G. Polzonetti, V. Carravetta, 2000 .

Electronic and vibronic contributions to two-photon absorption of molecules with multi-branched structures

Yi Luo, Patrick Norman, Hans Ågren, 2000 .

Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules

H. Ågren, M. Boujtita, C. Mendonça, 2014, Scientific Reports.

Two-photon absorption in five-membered heteroaromatic oligomers

H. Ågren, Yi Luo, P. Norman, 1999 .

Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

H. Ågren, G. Baryshnikov, V. Minaeva, 2019, The Journal of Physical Chemistry C.

DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect

H. Ågren, N. N. Karaush, G. Baryshnikov, 2015 .

Experimental and theoretical study of IR and Raman spectra of tetraoxa(8)circulenes

H. Ågren, G. Baryshnikov, V. Minaeva, 2012 .

Physical properties and spectra of IO, IO- and HOI studied by ab initio methods.

H. Ågren, B. Minaev, O. Vahtras, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Photoinduced radical emission in a coassembly system.

H. Ågren, Hongwei Wu, Yanli Zhao, 2021, Angewandte Chemie.

Fine and hyperfine structure in three low-lying 3Σ+ states of molecular hydrogen

H. Ågren, Ž. Rinkevičius, B. Minaev, 2003 .

Spin-catalysis phenomena

H. Ågren, B. Minaev, 1996 .

Spin-Orbit Coupling Induced Chemical Reactivity and Spin-Catalysis Phenomena

H. Ågren, B. Minaev, 1995 .

A switchable bis-branched [1]rotaxane featuring dual-mode molecular motions and tunable molecular aggregation.

H. Ågren, D. Qu, H. Tian, 2014, ACS applied materials & interfaces.

X-Ray absorption and photoionization of laser excited molecules

H. Ågren, F. Gel’mukhanov, T. Privalov, 2003 .

RESPONSE TO COMMENT ON : THE HYPERPOLARIZABILITY OF TRANS-BUTADIENE : A CRITICAL TEST CASE FOR QUANTUM CHEMICAL MODELS

H. Ågren, Yi Luo, D. Jonsson, 1998 .

Color modeling of protein optical probes.

Jacob Kongsted, Zilvinas Rinkevicius, Hans Ågren, 2012, Physical chemistry chemical physics : PCCP.

Solvent dependence on bond length alternation and charge distribution in phenol blue: a Car-Parrinello molecular dynamics investigation.

H. Ågren, N. A. Murugan, Ž. Rinkevičius, 2009, The journal of physical chemistry. A.

Core electron chemical shifts in conjugated molecules and polymers

H. Ågren, F. Gel’mukhanov, 1995 .

On the decay time of upconversion luminescence.

H. Ågren, Haichun Liu, J. Widengren, 2019, Nanoscale.

Crystal Multi-Conformational Control Through Deformable Carbon-Sulfur Bond for Singlet-Triplet Emissive Tuning.

H. Ågren, Hongwei Wu, Yanli Zhao, 2019, Angewandte Chemie.

Crystal Multi‐Conformational Control Through Deformable Carbon‐Sulfur Bond for Singlet‐Triplet Emissive Tuning

H. Ågren, Yanli Zhao, G. Baryshnikov, 2019, Angewandte Chemie.

Two switchable star-shaped [1](n)rotaxanes with different multibranched cores.

H. Ågren, D. Qu, Xin Li, 2014, Organic letters.

Multi-channel electroluminescence of CdTe/CdS core-shell quantum dots implemented into a QLED device

H. Ågren, J. Ulański, G. Baryshnikov, 2019, Dyes and Pigments.

Spin Uncoupling in Chemical Reactions

H. Ågren, B. Minaev, 2001 .

Core state vibrational excitations and symmetry breaking in the CK and OK emission spectra of CO2

Kai Siegbahn, Joseph Nordgren, Hans Ågren, 1982 .

Experimental and theoretical investigation of the soft X-ray emission spectrum of molecular oxygen

H. Ågren, J. Nordgren, P. Glans, 1993 .

Calculations of X-ray fluorescence of CO and CO2

H. Ågren, A. Flores-Riveros, 1991 .

X-ray emission spectra of gaseous aminobenzene

H. Ågren, C. Nordling, L. Pettersson, 1984 .

Electronic Structure of Benzene Studied in USX Emission

H. Ågren, C. Nordling, L. Pettersson, 1983 .

Ab initio Hartree-Fock calculations of molecular X-ray intensities. Validity of one-center approximations

H. Ågren, J. Nordgren, 1981 .

Vibrational excitations in soft x‐ray emission and core ESCA spectra of NH3

H. Ågren, J. Nordgren, Jiri Müller, 1980 .

X-ray spectra and core hole energy curves of some diatomic molecules

H. Ågren, C. Nordling, K. Siegbahn, 1979 .

Valence Electron Structure of the SF6 and CS2 Molecules, Studied in High Resolution X-ray Emission

H. Ågren, C. Nordling, K. Siegbahn, 1978 .

Spin–orbit coupling in oxygen containing diradicals

H. Ågren, B. Minaev, 1998 .

Sterically hindered diarylethenes with a benzobis(thiadiazole) bridge : photochemical and kinetic studies

H. Ågren, H. Tian, Weihong Zhu, 2015 .

Electronic structure of carbon nitride thin films studied by X-ray spectroscopy techniques

H. Ågren, Yi Luo, Jinghua Guo, 2005 .

Strong Two-Photon Circular Dichroism in Helicenes: A Theoretical Investigation.

H. Ågren, B. Jansik, B. Champagne, 2008, Journal of chemical theory and computation.

Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene.

H. Ågren, R. Zaleśny, J. Luis, 2013, Journal of chemical theory and computation.

Direct experimental measurement of donation/back-donation in unsaturated hydrocarbon bonding to metals

H. Ågren, Yi Luo, L. Pettersson, 2000 .

Resonant soft-x-ray emission spectroscopy of surface adsorbates: Theory, computations, and measurements of ethylene and benzene on Cu(110)

H. Ågren, Yi Luo, L. Pettersson, 1999 .

Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory

H. Ågren, L. Pettersson, L. Triguero, 1998 .

Theory of band shape formation in Auger and autoionization spectra of molecules. Numerical applications and new high‐resolution spectra for CO

H. Ågren, A. Flores-Riveros, U. Gelius, 1985 .

Two-photon absorption cross-sections of reference dyes: a critical examination.

H. Ågren, Prakash Chandra Jha, Yanhua Wang, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

An AIE and ICT based NIR florescent probe for cysteine and homocysteine

H. Ågren, Yongshu Xie, Xin Li, 2017 .

An ab initio method for computing multi-atom resonant photoemission

H. Ågren, V. Carravetta, Vincenzo Carravetta, 2002 .

Ab initio calculations of molecular resonant photoemission spectra

H. Ågren, O. Vahtras, H. Jensen, 2000 .

Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy

H. Ågren, Yi Luo, S. Kashtanov, 2003 .

Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters.

H. Ågren, N. N. Karaush, G. Baryshnikov, 2016, Physical chemistry chemical physics : PCCP.

Modeling of EPR parameters of copper(II) aqua complexes

H. Ågren, Ž. Rinkevičius, H. Hugosson, 2007 .

Theoretical 13C and 15N NMR spectra for the C48N12 azafullerene

H. Ågren, B. Schimmelpfennig, S. Csillag, 2003 .

X-ray absorption of molecular cations—a new challenge for electronic structure theory

H. Ågren, V. Carravetta, R. C. Couto, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Core-valence double photoionization of the CS(2) molecule.

H. Ågren, R. Feifel, J. Rubensson, 2010, The Journal of chemical physics.

Cubic nonlinear optical properties of platinum-terminated polyynediyl chains.

Gulliver T. Dalton, H. Ågren, M. Samoć, 2008, Inorganic chemistry.

Quadrupolar Dyes Based on Highly Polarized Coumarins

H. Ågren, D. Gryko, K. Kamada, 2021, Organic letters.

Expanded N-Confused Phlorin: A Platform for a Multiply Fused Polycyclic Ring System via Oxidation within the Macrocycle.

H. Ågren, Z. Tong, Yongshu Xie, 2020, Journal of the American Chemical Society.

The nuclear spin—spin coupling in N2 and CO

P. Jørgensen, H. Ågren, T. Helgaker, 1993 .

Saturation of the Optical Band Gap and Properties of Five-Membered Heteroaromatic Oligomers

H. Ågren, Yi Luo, K. Ruud, 1998 .

Structural and Electronic Properties of Poly(9,9-dialkylfluorene)- Based Alternating Copolymers in Solution: An NMR Spectroscopy and Density Functional Theory Study

P. E. Abreu, H. Ågren, U. Scherf, 2013 .

INTERNUCLEAR DISTANCE DEPENDENCE OF THE SPIN-ORBIT COUPLING CONTRIBUTIONS TO PROTON NMR CHEMICAL SHIFTS

H. Ågren, K. Ruud, B. Minaev, 1998 .

The hyperpolarizability of molecular oxygen

P. Jørgensen, H. Ågren, Yi Luo, 1995 .

Character and spectra of triplet states in short polyenes

H. Ågren, B. Minaev, D. Jonsson, 1995 .

Multiconfiguration response calculations on the Cameron bands of the CO molecule

H. Ågren, B. Minaev, O. Plachkevytch, 1995 .

Phosphorescence of aromatic molecules

H. Ågren, B. Minaev, Sören Knuts, 1994 .

Radiative lifetimes of triplet spin sublevels of the azabenzenes

P. Jørgensen, H. Ågren, O. Vahtras, 1994 .

On the interpretation of the external heavy atom effect on singlet-triplet transitions

H. Ågren, B. Minaev, Sören Knuts, 1994 .

Multiconfigurational Quadratic Response Functions for Singlet and Triplet Perturbations: The Phosphorescence Lifetime of Formaldehyde.

H. Ågren, T. Helgaker, O. Vahtras, 1993 .

Spin-orbit coupling in molecular Auger spectra: propensity rules tested for water

H. Ågren, O. Vahtras, 1993 .

Density functional study of triazole and thiadiazole systems as electron transporting materials.

H. Ågren, P. Jha, E. Jansson, 2006 .

Nuclear dynamics in X-ray Raman scattering

H. Ågren, F. Gel’mukhanov, 1997 .

Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore.

H. Ågren, A. Baev, P. Salek, 2006, The journal of physical chemistry. B.

Quantum chemical studies of three-photon absorption of some stilbenoid chromophores.

H. Ågren, P. Prasad, A. Baev, 2005, The journal of physical chemistry. A.

X-ray induced electron yield spectrum of thin films of 1,3-trans-butadiene and 1,3,5-trans-hexatriene

H. Ågren, S. Svensson, A. N. D. Brito, 1992 .

The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model

Antonio Rizzo, Trygve Helgaker, Kurt V. Mikkelsen, 1998 .

Magnetic hyperpolarizabilities in a cubic response formulation

H. Ågren, O. Vahtras, D. Jonsson, 1996 .

A critical investigation of XPS predicted proton affinities

H. Ågren, N. Mårtensson, D. Nordfors, 1991 .

Compressing a non-planar aromatic heterocyclic [7]helicene to a planar hetero[8]circulene.

H. Ågren, O. Hammerich, S. Bondarchuk, 2020, Chemistry.

A theoretical investigation of the radiative properties of the CN red and violet systems

H. Ågren, P. Siegbahn, M. Larsson, 1983 .

On the interpretation of molecular valence Auger spectra

H. Ågren, 1981 .

Efficient Broadband Upconversion of Near‐Infrared Light in Dye‐Sensitized Core/Shell Nanocrystals

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2016 .

A hybrid molecular sensitizer for triplet fusion upconversion

H. Ågren, Guanying Chen, R. Fan, 2021 .

Ab initio calculations of X-ray emission from C60

H. Ågren, Yi Luo, Jinghua Guo, 1994 .

A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations

W. R. Salaneck, H. Ågren, Yi Luo, 2004 .

Change in the emission saturation and kinetics of upconversion nanoparticles under different light irradiations

H. Ågren, M. Ara, Haichun Liu, 2019, Optical Materials.

Microlens array enhanced upconversion luminescence at low excitation irradiance.

H. Ågren, Guanying Chen, Haichun Liu, 2019, Nanoscale.

Ab initio calculations of zero-field splitting parameters in linear polyacenes

H. Ågren, K. Ruud, B. Schimmelpfennig, 2003 .

Hyperpolarizability depolarization ratios of nitroanilines

Kristian O. Sylvester-Hvid, H. Ågren, K. Mikkelsen, 1997 .

Lifetime‐vibrational interference effects in the ultra‐soft x‐ray emission spectrum of CO

H. Ågren, J. Nordgren, A. Flores-Riveros, 1985 .

Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

H. Ågren, Ž. Rinkevičius, M. Linares, 2011, The journal of physical chemistry. B.

A theoretical investigation of the U.V. excited 1 A 1→2 A 1 photoelectron spectra of NH3 and ND3

H. Ågren, R. Arneberg, L. Karlsson, 1982 .

Shortening scattering duration by detuning purifies Raman spectra of complex systems

H. Ågren, Q. Miao, F. Gel’mukhanov, 2011 .

X-ray emission spectra of small molecules

H. Ågren, C. Nordling, L. Werme, 1975 .

Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra

H. Ågren, F. Gel’mukhanov, T. Privalov, 2000 .

Local structures of liquid water studied by x-ray emission spectroscopy

H. Ågren, Yi Luo, H. Siegbahn, 2004 .

Collapse of vibrational structure in spectra of resonant x-ray Raman scattering

H. Ågren, F. Gel’mukhanov, T. Privalov, 1997 .

Bond-Length-Dependent core hole localization observed in simple hydrocarbons

H. Ågren, J. Rubensson, C. Såthe, 1999 .

Intense ultraviolet upconversion emission from water-dispersed colloidal YF3:Yb3+/Tm3+ rhombic nanodisks.

H. Ågren, P. Prasad, Hailong Qiu, 2014, Nanoscale.

Chirality control for in situ preparation of gold nanoparticle superstructures directed by a coordinatable organogelator.

H. Ågren, Yanli Zhao, Xin Li, 2013, Journal of the American Chemical Society.

Aggregation-induced chiral symmetry breaking of a naphthalimide-cyanostilbene dyad.

H. Ågren, Yanli Zhao, S. Duan, 2014, Physical chemistry chemical physics : PCCP.

Optical limiting properties of Zinc- and Platinum-based organometallic compounds

H. Ågren, A. Baev, F. Gel’mukhanov, 2004 .

Ab initio study of the singlet–triplet transitions in hypobromous acid

H. Ågren, B. Minaev, 1999 .

SCF and limited CI calculations on the ls shake-up spectrum of H2O

H. Ågren, S. Svensson, S. Svensson, 1976 .

Frequency dependent hyperpolarizabilities of polyynes

H. Ågren, H. Koch, T. Helgaker, 1993 .

Ab initio investigations of vibrational excitations in the core 1s and 1b1 photoelectron bands of H2O

H. Ågren, Jiri Müller, 1980 .

Impact Ionization and Auger Recombination Rates in Semiconductor Quantum Dots

H. Ågren, F. Boey, H. Su, 2010 .

A critical examination of two-photon absorption cross-sections of some reference dyes

H. Ågren, Yi Luo, Yanhua Wang, 2006, 2006 International Symposium on Biophotonics, Nanophotonics and Metamaterials.

Picturing molecular femtosecond processes through an ultra-fast controllable X-ray shutter

H. Ågren, O. Björneholm, A. Baev, 2003 .

Core-hole effects in x-ray-absorption spectra of fullerenes

H. Ågren, Yi Luo, L. Pettersson, 1999 .

Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra of p-dichlorobenzene

H. Ågren, B. Minaev, O. Loboda, 2005 .

Low-lying excited state energy trap induced by cross-relaxation – the main origin of concentration quenching in lanthanide upconversion nanoparticles

H. Ågren, Haichun Liu, J. Widengren, 2022, Journal of Alloys and Compounds.

Optical limiting and pulse reshaping of picosecond pulse trains by fullerene C60

H. Ågren, F. Gel’mukhanov, Ji-Cai Liu, 2009 .

Relaxation and correlation contributions to molecular double core ionization energies

H. Ågren, H. Jensen, 1993 .

Innershell absorption spectroscopy of amino acids

H. Ågren, C. Jacobsen, A. Hitchcock, 2002 .

THEORETICAL-STUDIES OF IR INTENSITIES IN ZN2+OH2 AND MG2+OH2

H. Ågren, K. Hermansson, J. Lindgren, 1986 .

Methanol: A critical test of intensity models for molecular soft X-ray emission

H. Ågren, A. Flores-Riveros, 1991 .

BaZrO3 perovskite nanoparticles as emissive material for organic/inorganic hybrid light-emitting diodes

H. Ågren, J. Gražulevičius, O. Aksimentyeva, 2017 .

On the vibrational and orientational probing of surface-adsorbates by direct and resonance photoemission

H. Ågren, D. Jonsson, P. Norman, 1994 .

The XPS core spectral functions of free and physisorbed molecular oxygen

H. Ågren, K. Mikkelsen, D. Nordfors, 1992 .

High resolution x‐ray photoelectron spectroscopy study of Cr(CO)6 in the gas phase

H. Ågren, S. Svensson, L. Karlsson, 1992 .

Calculation of vibrational structure in the core and valence esca spectra of CO and N2

H. Ågren, Jiri Müller, 1980 .

Role of screening and angular distributions in resonant x-ray emission of CO

H. Ågren, Yi Luo, J. Guo, 1997 .

The hyperpolarizability dispersion of para-nitroaniline

H. Ågren, Yi Luo, O. Vahtras, 1993 .

Radiative Electron Rearrangement and Hole-Mixing Effects in Molecular X-Ray Emission

H. Ågren, R. Arneberg, 1983 .

Applications of Few-Layer Nb2C MXene: Narrow-Band Photodetectors and Femtosecond Mode-Locked Fiber Lasers.

H. Ågren, Chunyang Ma, Han Zhang, 2021, ACS nano.

Relativistic study of vuv radiation properties from Kr-Xe gas mixtures

H. Ågren, B. Jansik, B. Schimmelpfennig, 2003 .

Properties of a Biophotovoltaic Nanodevice

H. Ågren, B. Nordén, M. Willander, 2008 .

PHOTOIONIZATION CROSS SECTIONS OF CHARGE-INDUCED GAP STATES : A THEORETICAL STUDY OF DOPED DIPHENYLPOLYENES

H. Ågren, O. Vahtras, Li Yang, 1999 .

Frequency-dependent polarizabilities and second hyperpolarizabilities of N2

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

Role of the cavity field in nonlinear optical response in the condensed phase

H. Ågren, Yi Luo, R. Munn, 2001 .

Nonlinear optical processes of spiroconjugated dimers

H. Ågren, Yi Luo, P. Norman, 1999 .

CALCULATIONS OF CIRCULAR INTENSITY DIFFERENCES IN ELECTRIC-FIELD-INDUCED SECOND HARMONIC GENERATION

H. Ågren, Yi Luo, K. Ruud, 1998 .

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

H. Ågren, L. Pettersson, Y. Mochizuki, 1999 .

Anti-aromatic vs. induced paratropicity: synthesis and interrogation of a dihydro-diazatrioxa[9]circulene with a proton placed directly above the central ring.

H. Ågren, G. Baryshnikov, B. Minaev, 2020, Angewandte Chemie.

Model Calculations of Auger Energy Shifts in Liquid Water and Ice

H. Ågren, S. Kunts, 1992 .

The Culprit Is in the Cave: The Core Sites Explain the Binding Profiles of Amyloid-Specific Tracers.

H. Ågren, B. Långström, C. Halldin, 2016, The journal of physical chemistry letters.

Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands

H. Ågren, G. Baryshnikov, B. Minaev, 2016 .

A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

H. Ågren, G. Baryshnikov, B. Minaev, 2017 .

Computational study of the structure and magnetic properties of the weakly-coupled tetranuclear square-planar complex of Cu(II) with a tetraporphyrin sheet

H. Ågren, G. Baryshnikov, B. Minaev, 2019, Inorganica Chimica Acta.

N-Confused Hexapyrrolic Phlorinoid with NIR Absorption: Synthesis, Fusion, Oxidation, and Copper(II) Coordination.

H. Ågren, B. Zhu, Yongshu Xie, 2020, Organic letters.

Neo-fused hexaphyrin: a molecular puzzle containing an N-linked pentaphyrin.

H. Ågren, S. Ng,, Yongshu Xie, 2014, Angewandte Chemie.

Dual-ionic imidazolium salts to promote synthesis of cyclic carbonates at atmospheric pressure

H. Ågren, Li Wang, Jinglai Zhang, 2021 .

Fluorescence and FTIR Spectra Analysis of Trans-A2B2-Substituted Di- and Tetra-Phenyl Porphyrins

H. Ågren, M. Lindgren, V. Minaeva, 2010, Materials.

Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes

H. Ågren, M. Gîrțu, G. Baryshnikov, 2009 .

Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum-classical calculations.

H. Ågren, N. A. Murugan, S. Selvaraj, 2012, Physical chemistry chemical physics : PCCP.

A theoretical study of new representatives of closed- and open-circle benzofuran and benzocyclopentadienone oligomers

H. Ågren, N. N. Karaush, G. Baryshnikov, 2018 .

Principles of phosphorescent organic light emitting devices.

H. Ågren, G. Baryshnikov, B. Minaev, 2014, Physical chemistry chemical physics : PCCP.

π-Stacking effects on the EPR parameters of a prototypical DNA spin label.

H. Ågren, Ž. Rinkevičius, B. Frecuş, 2013, Physical chemistry chemical physics : PCCP.

EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology.

H. Ågren, N. A. Murugan, J. Kongsted, 2013, Physical chemistry chemical physics : PCCP.

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril.

H. Ågren, N. A. Murugan, J. Kongsted, 2012, Journal of chemical theory and computation.

Identification of tautomeric intermediates of a novel thiazolylazonaphthol dye - A density functional theory study.

H. Ågren, N. N. Karaush, G. Baryshnikov, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF–COOH

H. Ågren, H. Tian, Yaoquan Tu, 2008 .

Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes.

Zilvinas Rinkevicius, Olav Vahtras, N Arul Murugan, 2009, Physical chemistry chemical physics : PCCP.

Spin Transition during H2O2 Formation in the Oxidative Half-Reaction of Copper Amine Oxidases

H. Ågren, B. Minaev, P. Siegbahn, 2004 .

Molecular structure of alcohol-water mixtures.

H. Ågren, Yi Luo, D. Shuh, 2003, Physical review letters.

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules.

Kenneth Ruud, Zexing Cao, Zilvinas Rinkevicius, 2011, Physical Chemistry, Chemical Physics - PCCP.

Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic π radicals.

H. Ågren, K. Ruud, Ž. Rinkevičius, 2013, The Journal of chemical physics.

Unimolecular photoconversion of multicolor luminescence on hierarchical self-assemblies.

H. Ågren, Yanli Zhao, Zhong Luo, 2013, Journal of the American Chemical Society.

Quantum chemical calculations of molecular g-tensors ofbiological radicals

H. Ågren, Maria Engström, O. Vahtras, 2003 .

Application of Bader’s atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion

H. Ågren, G. Baryshnikov, V. Minaeva, 2012, Russian Journal of General Chemistry.

Impact of molecular and packing structure on the charge-transport properties of hetero[8]circulenes

H. Ågren, G. Baryshnikov, B. Minaev, 2021 .

Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family.

H. Ågren, G. Baryshnikov, V. Minaeva, 2019, Physical chemistry chemical physics : PCCP.

Strong Topological States and High Charge Carrier Mobility in Tetraoxa[8]circulene Nanosheets

H. Ågren, G. Baryshnikov, B. Minaev, 2018, The Journal of Physical Chemistry C.

Structure and tuneable luminescence in polymeric zinc compounds based on 3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole

A. A. Gusev, H. Ågren, G. Baryshnikov, 2020 .

Anti-Kasha’s Rule Emissive Switching Induced by Intermolecular H-Bonding

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2018, Chemistry of Materials.

Multicolor Photoluminescence Including White-Light Emission by a Single Host-Guest Complex.

H. Ågren, H. Tian, R. Nolte, 2016, Journal of the American Chemical Society.

Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States.

H. Ågren, Xin Li, Qi Zou, 2015, The journal of physical chemistry. A.

A musclelike [2](2)rotaxane: synthesis, performance, and molecular dynamics simulations.

H. Ågren, D. Qu, Ying-Ying Wu, 2014, The Journal of organic chemistry.

Photothermal-responsive [2]rotaxanes

H. Ågren, X. Li, Yanli Zhao, 2013 .

The vibronically induced phosphorescence in benzene

H. Ågren, B. Minaev, O. Vahtras, 1993 .

Red turn-on fluorescent phenazine-cyanine chemodosimeters for cyanide anion in aqueous solution and its application for cell imaging

H. Ågren, J. Hua, Yi Qu, 2014 .

Demystifying the solvatochromic reversal in Brooker's merocyanine dye.

H. Ågren, N. A. Murugan, J. Kongsted, 2011, Physical chemistry chemical physics : PCCP.

Oxidative ring closure and metal triggered ring opening: syntheses of macrocyclic and linear hexapyrroles.

H. Ågren, Yongshu Xie, Xin Li, 2014, Organic letters.

The HeI excited electron spectrum of phosphine

H. Ågren, K. Siegbahn, L. Karlsson, 1983 .

Two-Dimensional Gold Halides: Novel Semiconductors with Giant Spin-Orbit Splitting and Tunable Optoelectronic Properties.

H. Ågren, Han Zhang, Lingfeng Gao, 2020, The journal of physical chemistry letters.

Benzene adsorbed on Cu(110): theoretical X-ray absorption, emission and shake calculations

H. Ågren, Yi Luo, L. Pettersson, 1998 .

Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.

H. Ågren, Weihua Zhu, Sihai Yang, 2016, Organic letters.

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

H. Ågren, Weihua Zhu, J. Sessler, 2020, Nature Communications.

Rational Synthesis of 5,5,5-tricyclic Fused Thia-heptaphyrin (1.1.1.1.1.1.0) From a Helical Oligopyrrin Hybrid.

H. Ågren, Z. Tong, Yongshu Xie, 2020, Chemistry, an Asian journal.

Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane.

Erik Lindahl, Jacob Kongsted, Zilvinas Rinkevicius, 2013, Journal of the American Chemical Society.

N‐Confused Phlorin‐Prodigiosin Chimera: meso ‐Aryl Oxidation and π‐Extension Triggered by Peripheral Coordination

H. Ågren, Yongshu Xie, H. Furuta, 2019, Angewandte Chemie.

N-Confused Phlorin-Prodigiosin Chimera: meso-Aryl Oxidation and π-Extension Triggered by Peripheral Coordination.

H. Ågren, Yongshu Xie, H. Furuta, 2019, Angewandte Chemie.

Stable thiophene-embedded N-confused homoporphyrins: Partial conjugation, fusion and fluoride binding

H. Ågren, Yongshu Xie, Chengjie Li, 2021 .

Direct restricted-step MCSCF calculations on the structure and spectrum of cyclobutadiene

H. Ågren, H. Jensen, A. Flores-Riveros, 2009 .

Furans and Their Benzo Derivatives: Structure

H. Ågren, G. Baryshnikov, B. Minaev, 2020, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering.

Phase angle encoded upconversion luminescent nanocrystals for multiplexing applications.

H. Ågren, Z. Wang, Yong Zhang, 2017, Nanoscale.

A Fully Conjugated Planar Heterocyclic [9]Circulene.

H. Ågren, O. Hammerich, B. Minaev, 2020, Journal of the American Chemical Society.

Lighting up solid states using a rubber

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2021, Nature Communications.

Synthesis of a Neo-Confused Octaphyrin and the Formation of Its Mononuclear Complexes.

H. Ågren, Yongshu Xie, Xin Li, 2015, Organic letters.

Confusion Approach Modulated Syntheses of Corrorin Parasitized Hexaphyrins(1.1.1.1.1.0) and the Oxidative Ring Cleavage Behavior.

H. Ågren, B. Zhu, Yongshu Xie, 2021, Organic letters.

A coupled-cluster study of lanthanum trihalide structures

H. Ågren, B. Jansik, B. Schimmelpfennig, 2002 .

Dianthracenylazatrioxa[8]circulene: synthesis, characterization and application in OLEDs.

H. Ågren, F. S. Kamounah, M. Pittelkow, 2021, Chemistry.

Recent progress in quantum chemistry of hetero[8]circulenes

H. Ågren, N. N. Karaush, G. Baryshnikov, 2017 .

Structure, stability and electronic properties of one-dimensional tetrathia- and tetraselena[8]circulene-based materials: a comparative DFT study

H. Ågren, G. Baryshnikov, B. Minaev, 2020, New Journal of Chemistry.

Two-photon solvatochromism II: experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt's dye.

Jacob Kongsted, Marek Samoc, Hans Ågren, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Benzoselenophenylpyridine platinum complexes: green versus red phosphorescence towards hybrid OLEDs.

H. Ågren, J. Gražulevičius, G. Baryshnikov, 2020, Dalton transactions.

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

Yaoquan Tu, Hans Ågren, Xin Li, 2012, The journal of physical chemistry. B.

Regioselectively Halogenated Expanded Porphyrinoids as Building Blocks for Constructing Porphyrin-Porphyrinoid Heterodyads with Tunable Energy Transfer.

H. Ågren, Weihua Zhu, Tingting Gu, 2019, Journal of the American Chemical Society.

The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy

H. Ågren, Yi Luo, Jinghua Guo, 2004 .

Computational design of two-photon active organic molecules for infrared responsive materials

P. N. Day, H. Ågren, P. Prasad, 2020 .

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations.

H. Ågren, N. A. Murugan, J. Kongsted, 2015, Journal of chemical theory and computation.

A semiclassical approximation model for properties of molecules in solution

H. Ågren, Yi Luo, P. Norman, 1998 .

Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections

H. Ågren, Ž. Rinkevičius, O. Vahtras, 2009 .

Hydrogen-bond induced surface core-level shift in isonicotinic acid

P. A. Brühwiler, H. Ågren, Yi Luo, 2001 .

Core electron chemical shifts of hydrogen-bonded structures

H. Ågren, Yaoquan Tu, O. Vahtras, 2009 .

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations

H. Ågren, S. Monti, L. Sementa, 2018, Nano Research.

Vibronic absorption spectra of the angular fused bisindolo- and biscarbazoloanthracene blue fluorophores for OLED applications

H. Ågren, G. Baryshnikov, B. Minaev, 2018, Chemical Physics.

Energy-Cascaded Upconversion in an Organic Dye-Sensitized Core/Shell Fluoride Nanocrystal.

Yan Wang, Guanying Chen, Paras N Prasad, 2015, Nano letters.

Core/shell NaGdF4:Nd(3+)/NaGdF4 nanocrystals with efficient near-infrared to near-infrared downconversion photoluminescence for bioimaging applications.

Wing-Cheung Law, Guanying Chen, Mark T Swihart, 2012, ACS nano.

Dye-sensitized lanthanide-doped upconversion nanoparticles.

Guanying Chen, Hans Ågren, Tymish Y. Ohulchanskyy, 2017, Chemical Society reviews.

Black Phosphorus/Polymers: Status and Challenges

H. Ågren, Ye Zhang, Chunyang Ma, 2021, Advanced materials.

Vibrational Excitation in ESCA and Soft X-ray Emission Spectra of Small Polyatomic Molecules

H. Ågren, Jiri Müller, 1979 .

Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution.

Jacob Kongsted, Zilvinas Rinkevicius, Hans Ågren, 2011, Journal of chemical theory and computation.

Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule

H. Ågren, V. Minaeva, B. Minaev, 2022, Frontiers in Chemistry.

Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules

H. Ågren, B. Minaev, O. Vahtras, 1996 .

Use of colloidal upconversion nanocrystals for energy relay solar cell light harvesting in the near-infrared region

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2012 .

NIR‐II Responsive Inorganic 2D Nanomaterials for Cancer Photothermal Therapy: Recent Advances and Future Challenges

H. Ågren, Bin Zhang, Ni Xie, 2021, Advanced Functional Materials.

Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110).

H. Ågren, S. Monti, Cui Li, 2013, Langmuir : the ACS journal of surfaces and colloids.

Computational X‐Ray Spectroscopy

H. Ågren, Vincenzo Carravetta, 2011 .

Resonant X-ray Raman scattering

H. Ågren, F. Gel’mukhanov, 1999 .

Ordinary and rotatory intensities for X-ray absorption at the C-1s edge of organic chiral molecules: propylene oxide and trans-1,2-dimethylcyclopropane

H. Ågren, O. Vahtras, O. Plachkevytch, 1997 .

Theoretical study of X-ray circular dichroism of amino acids

H. Ågren, O. Vahtras, O. Plashkevych, 1998 .

Efficient Solar Cells Based on Porphyrin Dyes with Flexible Chains Attached to the Auxiliary Benzothiadiazole Acceptor: Suppression of Dye Aggregation and the Effect of Distortion.

H. Ågren, Yongshu Xie, Xin Li, 2017, ACS applied materials & interfaces.

A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)

H. Ågren, S. Monti, Cui Li, 2014 .

TICT based fluorescence “turn-on” hydrazine probes

Bin Chen, H. Ågren, Yongshu Xie, 2014 .

Making Nitronaphthalene Fluoresce.

H. Ågren, J. Derr, J. Clark, 2021, The journal of physical chemistry letters.

Organometallic Materials for Electroluminescent and Photovoltaic Devices

H. Ågren, H. Tian, B. Minaev, 2011 .

Toward assessment of density functionals for vibronic coupling in two‐photon absorption: A case study of 4‐nitroaniline

Guangjun Tian, Christof Hättig, Hans Ågren, 2015, J. Comput. Chem..

First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids.

H. Ågren, G. Baryshnikov, B. Minaev, 2020, Physical chemistry chemical physics : PCCP.

The adsorption of xyloglucan on cellulose: effects of explicit water and side chain variation.

H. Ågren, H. Brumer, Yaoquan Tu, 2011, Carbohydrate research.

Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model.

H. Ågren, Ž. Rinkevičius, L. Frediani, 2005, The Journal of chemical physics.

Dynamics of cavityless lasing generated by ultrafast multiphoton excitation

H. Ågren, G. He, A. Baev, 2006 .

Raman Scattering at Resonant or Near-Resonant Conditions: A Generalized Short-Time Approximation

H. Ågren, Q. Miao, F. Gel’mukhanov, 2012 .

Theoretical study of phosphorescence in dye doped light emitting diodes.

H. Ågren, S. Schrader, B. Minaev, 2006, The Journal of chemical physics.

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol.

H. Ågren, S. Eckert, M. Odelius, 2019, The Journal of chemical physics.

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character.

H. Ågren, Ž. Rinkevičius, O. Vahtras, 2010, The Journal of chemical physics.

Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin.

H. Ågren, Yi Luo, B. Minaev, 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical DFT study of phosphorescence from porphyrins

Boris F. Minaev, Hans Ågren, H. Ågren, 2005 .

Ground and excited state hyperpolarizabilities of cis trans and diphenyl polyenes

Yi Luo, Patrick Norman, Hans Ågren, 1996 .

Molecular mechanisms for the adhesion of chitin and chitosan to montmorillonite clay

H. Ågren, Yaoquan Tu, J. Wohlert, 2015 .

Theoretical study on passivation of small CdS clusters

H. Ågren, K. Hermansson, I. Irgibaeva, 2014 .

Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study

H. Ågren, S. Bondarchuk, G. Baryshnikov, 2017, Journal of Molecular Modeling.

Dual-Phase Thermally Activated Delayed Fluorescence Luminogens: A Material for Time-Resolved Imaging Independent of Probe Pretreatment and Probe Concentration.

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2020, Angewandte Chemie.

Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine-spiropyran pair.

H. Ågren, N. A. Murugan, S. Chakrabarti, 2011, The journal of physical chemistry. B.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.

H. Ågren, Prakash Chandra Jha, N. Arul Murugan, 2009, Physical chemistry chemical physics : PCCP.

Efficiency enhanced colloidal Mn-doped type II core/shell ZnSe/CdS quantum dot sensitized hybrid solar cells

H. Ågren, Licheng Sun, J. Widengren, 2015 .

Spin-orbit coupling in enzymatic reactions and the role of spin in biochemistry

H. Ågren, V. Minaeva, B. Minaev, 2017 .

Cysteine on TiO2(110): a theoretical study by reactive dynamics and photoemission spectra simulation.

Vincenzo Carravetta, Susanna Monti, H. Ågren, 2014, Langmuir : the ACS journal of surfaces and colloids.

Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.

H. Ågren, Ž. Rinkevičius, S. Monti, 2013, Physical chemistry chemical physics : PCCP.

Spin–orbit coupling in the intersystem crossing of the ring‐opened oxirane biradical

H. Ågren, B. Minaev, O. Vahtras, 1995 .

Spin–orbit coupling constants in a multiconfiguration linear response approach

J. Olsen, H. Ågren, T. Helgaker, 1992 .

Symmetry adapted versus symmetry broken wavefunctions: the 1s core level ions of O + 2

Björn O. Roos, Hans Ågren, Paul S. Bagus, 1981 .

Role of localization in the prediction of core ESCA lineshapes of N2, O2 and NO

Hans Ågren, H. Ågren, O. Goscinski, 1979 .

The core electron shake phenomenon

H. Ågren, Vincenzo Carravetta, 1992 .

The N1s shake-up spectrum of para-aminobenzonitrile. A theoretical and experimental ESCA study

H. Ågren, S. Svensson, P. Malmquist, 1983 .

Core hole induced charge-transfer reactions in disubstituted benzenes

H. Ågren, 1983 .

Accurate photodetachment cross sections for Li

Jeppe Olsen, Poul Jørgensen, Hans Ågren, 1989 .

Doubly ionized states of hexafluorobenzene studied by high-resolution Auger electron and double-charge-transfer spectroscopies

H. Ågren, W. Griffiths, S. Svensson, 1993 .

Accurate photoionization cross sections of diatomic molecules by multi-configuration linear response theory

H. Ågren, Yi Luo, Vincenzo Carravetta, 1993 .

Computational studies of DNA sequencing with solid-state nanopores: key issues and future prospects

Qi Wang, Yaoquan Tu, Hans Ågren, 2014, Front. Chem..

Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations

Jeppe Olsen, Hans Ågren, J. Olsen, 1988 .

A thermochemical study of relations between proton affinities and core electron binding energies

H. Ågren, N. Mårtensson, D. Nordfors, 1990 .

Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance

H. Ågren, Li Wang, Jinglai Zhang, 2020 .

X-Ray Absorption Spectrum of the N_{2}^{+} Molecular Ion.

H. Ågren, B. von Issendorff, J. Rubensson, 2020, Physical review letters.

X-ray emission of the nitrogen molecule following photon or electron impact. A theoretical study using configuration-interaction wavefunctions

Hans Ågren, H. Ågren, R. Manne, 1984 .

Doubly ionized states of carbon tetrafluoride

H. Ågren, W. Griffiths, S. Svensson, 1993 .

X-ray Doppler spectroscopy of ultrafast fragmentation

H. Ågren, V. Kimberg, F. Gel’mukhanov, 2004 .

Doubly charged valence states of formaldehyde, acetaldehyde, acetone, and formamide studied by means of photon excited Auger electron spectroscopy and ab initio calculations

H. Ågren, S. Svensson, L. Karlsson, 1991 .

Many-electron contributions in the auger spectrum of CO

H. Ågren, H. Siegbahn, 1980 .

Comparison of Ab Initio quantum chemistry with experiment for small molecules. The state of the art. Edited by Rodney J. Bartlett, D. Reidel Publishing Company, 1985

H. Ågren, 1987 .

A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering.

H. Ågren, S. Eckert, M. Odelius, 2017, Physical chemistry chemical physics : PCCP.

Gradual collapse of nuclear wave functions regulated by frequency tuned X-ray scattering

H. Ågren, M. Odelius, V. Kimberg, 2017, Scientific Reports.

Selective gating to vibrational modes through resonant X-ray scattering

H. Ågren, S. Eckert, M. Odelius, 2017, Nature Communications.

FEMTOSECOND DISSOCIATION OF CORE-EXCITED HCL MONITORED BY FREQUENCY DETUNING

Hans Ågren, A. Naves de Brito, Svante Svensson, 1997 .

COLLAPSE OF VIBRATIONAL STRUCTURE IN THE AUGER RESONANT RAMAN SPECTRUM OF CO BY FREQUENCY DETUNING

H. Ågren, O. Björneholm, S. Svensson, 1997 .

Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory

H. Ågren, Yi Luo, Jinghua Guo, 2005 .

Breaking inversion symmetry by protonation: experimental and theoretical NEXAFS study of the diazynium ion, N2H.

H. Ågren, B. von Issendorff, J. Söderström, 2021, Physical chemistry chemical physics : PCCP.

Erratum: “The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase” [J. Chem. Phys. 128, 044316 (2008)]

H. Ågren, M. Coreno, B. Gao, 2009 .

Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory

Hans Ågren, H. Ågren, L. Pettersson, 1998 .

Substituted benzenes as building blocks in near-edge X-ray absorption spectra

H. Ågren, O. Vahtras, O. Plashkevych, 1997 .

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters

H. Ågren, L. Pettersson, O. Vahtras, 1994 .

Role of surface ligands in optical properties of colloidal CdSe/CdS quantum dots.

Hans Ågren, Zhijun Ning, Ying Fu, 2011, Physical chemistry chemical physics : PCCP.

Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability.

H. Ågren, P. Norman, Abdelsalam Mohammed, 2009, Physical chemistry chemical physics : PCCP.

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory.

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005, The Journal of chemical physics.

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

H. Ågren, J. Gauss, O. Vahtras, 2005 .

Interacting Dirac materials

G. Aeppli, H. Ågren, Saikat Banerjee, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.

Quasiparticle electronic structure and optical spectra of single-layer and bilayer PdSe2 : Proximity and defect-induced band gap renormalization

H. Ågren, A. Kuklin, 2019, Physical Review B.

Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models.

H. Ågren, Ž. Rinkevičius, P. Carney, 2020, Physical chemistry chemical physics : PCCP.

Computational Insight into the Binding Profile of the Second-Generation PET Tracer PI2620 with Tau Fibrils.

H. Ågren, A. Nordberg, N. A. Murugan, 2020, ACS chemical neuroscience.

Visualizing Material Processing via Photoexcitation-Controlled Organic-Phase Aggregation-Induced Emission

H. Ågren, Liangliang Zhu, Man Zhang, 2021, Research.

Assignment and convergence of IR spectra for a sequence of polypyridine oligomers

H. Ågren, P. Cronstrand, 2001 .

Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing.

Jacob Kongsted, Hans Ågren, Robert Zaleśny, 2014, Journal of chemical theory and computation.

Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations

H. Ågren, S. Monti, Cui Li, 2015 .

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

Yaoquan Tu, Hans Ågren, Xin Li, 2010 .

Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol Green.

H. Ågren, N. A. Murugan, S. Schrader, 2014, Journal of chemical theory and computation.

A molecular dynamics study of the thermal response of crystalline cellulose Iβ

H. Ågren, Yaoquan Tu, V. Bulone, 2011 .

Acylation of dipyrromethanes at the α and β positions and further development of fluorescent Zn2+ probes

H. Ågren, Yubin Ding, Yongshu Xie, 2015 .

Destabilization of amyloid fibrils on interaction with MoS2-based nanomaterials

H. Ågren, N. A. Murugan, S. Mudedla, 2019, RSC advances.

Effect of Familial Mutations on the Interconversion of α-Helix to β-Sheet Structures in an Amyloid-Forming Peptide: Insight from Umbrella Sampling Simulations.

H. Ågren, N. A. Murugan, S. Mudedla, 2018, ACS chemical neuroscience.

Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement.

H. Ågren, N. A. Murugan, S. Mudedla, 2018, The journal of physical chemistry. B.

Dissecting the Binding Profile of PET Tracers to Corticobasal Degeneration Tau Fibrils

H. Ågren, A. Nordberg, Junhao Li, 2021, ACS chemical neuroscience.

Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging

H. Ågren, A. Nordberg, N. A. Murugan, 2019, European Journal of Nuclear Medicine and Molecular Imaging.

Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptor.

H. Ågren, B. Långström, C. Halldin, 2016, Physical chemistry chemical physics : PCCP.

Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes

Boris F. Minaev, Hans Ågren, Filippo De Angelis, 2009 .

Time-dependent density functional calculations of phosphorescence parameters for fac-tris(2-phenylpyridine) iridium

Sigurd Schrader, Boris F. Minaev, Hans Ågren, 2007 .

Deciphering the unusual fluorescence in weakly coupled bis-nitro-pyrrolo[3,2-b]pyrroles

H. Ågren, J. Clark, E. M. Espinoza, 2020, Communications Chemistry.

Can attachment of tert-butyl substituents to methoxycarbazole moiety induce efficient TADF in diphenylsulfone-based blue OLED emitters?

H. Ågren, J. Gražulevičius, G. Baryshnikov, 2020 .

The effect of molecular structure on the properties of quinoxaline-based molecules for OLED applications

H. Ågren, P. Ledwon, G. Baryshnikov, 2020 .

COLLISION-INDUCED B1SIGMA G+-A1DELTA G, B1SIGMA G+-X3SIGMA G- AND A1DELTA G-X3SIGMA G- TRANSITION PROBABILITIES IN MOLECULAR OXYGEN

H. Ågren, B. Minaev, 1997 .

Configuration interaction study of the O2–C2H4 exciplex: collision-induced probabilities of spin-forbidden radiative and non-radiative transitions

H. Ågren, B. Minaev, V. Kukueva, 1994 .

Modeling Rayleigh Scattering of Aerosol Particles.

H. Ågren, O. Vahtras, I. Harczuk, 2016, The journal of physical chemistry. B.

Solvent-induced two-photon absorption of a push-pull molecule

Yi Luo, Patrick Norman, Hans Ågren, 2000 .

Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe.

Jógvan Magnus Haugaard Olsen, H. Ågren, N. A. Murugan, 2013, The journal of physical chemistry letters.

Combined effect of glycine and sea salt on aerosol cloud droplet activation predicted by molecular dynamics simulations.

H. Ågren, Yaoquan Tu, C. Leck, 2013, The journal of physical chemistry. A.

Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Amino acids in atmospheric droplets: perturbation of surface tension and critical supersaturation predicted by computer simulations

H. Ågren, Yaoquan Tu, C. Leck, 2011 .

Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics.

H. Ågren, S. Monti, Vincenzo Carravetta, 2016, The journal of physical chemistry letters.

Dissociative x-ray lasing.

H. Ågren, J. Rubensson, Q. Miao, 2012, Physical review letters.

Response theory calculations of two-photon circular dichroism

H. Ågren, B. Jansik, A. Rizzo, 2005 .

Dynamic analysis of multiple-photon optical processes in semiconductor quantum dots

H. Ågren, Tzong-Ru T. Han, Y. Luo, 2006 .

Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids.

H. Ågren, A. Rizzo, 2013, Physical chemistry chemical physics : PCCP.

Origin invariant approaches to the calculation of two-photon circular dichroism.

H. Ågren, B. Jansik, A. Rizzo, 2006, The Journal of chemical physics.

Theory and first principles calculations of dissociative resonant photoionization: The evolution of atomic peaks and holes

H. Ågren, P. Salek, F. Gel’mukhanov, 2002 .

Static exchange and stieltjes imaging calculations; interpretation of a new high-resolution Cl 2p shake-up/shake-off spectrum of HCl

Hans Ågren, Vincenzo Carravetta, Svante Svensson, 1988 .

Valence photoionization of the LiCl monomer and dimer

H. Ågren, S. Urpelainen, O. Vahtras, 2010 .

Design, synthesis and evaluation of a new Mn - Contrast agent for MR imaging of myocardium based on the DTPA-phenylpentadecanoic acid complex

H. Ågren, E. Stepanova, V. Filimonov, 2016 .

Kramers–Heisenberg and Weisskopf–Wigner descriptions of resonant X-ray Raman scattering

H. Ågren, F. Gel’mukhanov, 2000 .

Theoretical studies on the photoinduced rearrangement mechanism of α-santonin.

H. Ågren, Yi Luo, Ž. Rinkevičius, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

Hans Ågren, H. Ågren, Hans Jørgen Aa. Jensen, 1984 .

Time-dependent density functional theory for nonlinear properties of open-shell systems.

Prakash Chandra Jha, Zilvinas Rinkevicius, Olav Vahtras, 2007, The Journal of chemical physics.

A theoretical study of the near-edge x-ray absorption spectra of some larger amino acids

H. Ågren, O. Plashkevych, Vincenzo Carravetta, 1998 .

Unique determination of the cavity radius in Onsager reaction field theory

Yi Luo, Kurt V. Mikkelsen, Hans Ågren, 1997 .

A diabatic model for photoionization. Application to the inner valence x‐ray photoelectron spectrum of acetylene

Hans Ågren, R. Brammer, H. Ågren, 1986 .

Spin multiplicity dependence of nonlinear optical properties.

Prakash Chandra Jha, Zilvinas Rinkevicius, H. Ågren, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Aromaticity of Even-Number Cyclo[n]carbons (n = 6–100)

H. Ågren, D. Sundholm, T. Kurtén, 2020, The journal of physical chemistry. A.

Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes.

H. Ågren, P. Avramov, A. Kuklin, 2020, Physical chemistry chemical physics : PCCP.

The phosphorescence of benzene obtained byab initio and semi-empirical calculations

H. Ågren, B. Minaev, O. Vahtras, 1994 .

A statistical model for solvation shifts of core electron binding energies of atomic ions

H. Ågren, H. Siegbahn, 1984 .

First Hyperpolarizability of Collagen Using the Point Dipole Approximation.

H. Ågren, O. Vahtras, I. Harczuk, 2016, The journal of physical chemistry letters.

Far-Zone Resonant Energy Transfer in X-ray Photoemission as a Structure Determination Tool.

H. Ågren, J. Rueff, D. Céolin, 2017, The journal of physical chemistry letters.

Two-photon absorption properties of two-dimensional π-conjugated chromophores: combined experimental and theoretical study.

H. Ågren, S. Yamada, M. Haley, 2011, The journal of physical chemistry. A.

SIRIUS: A General Purpose Direct Second Order MCSCF Program

Jeppe Olsen, Hans Ågren, Hans Jørgen Aa. Jensen, 1989 .

Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm

Hans Ågren, H. Ågren, Poul Jo, 1987 .

A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

Hans Ågren, H. Ågren, Hans Jørgen Aa. Jensen, 1986 .

Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane

H. Ågren, B. Minaev, S. Perumal, 2011 .

Triplet energies of π-conjugated polymers

Hans Ågren, Prakash C. Jha, H. Ågren, 2006 .

Quantum-classical calculations of X-ray photoelectron spectra of polymers-Polymethyl methacrylate revisited.

H. Ågren, O. Vahtras, I. Harczuk, 2017, The Journal of chemical physics.

Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface.

X Li, H. Ågren, Ž. Rinkevičius, 2016, The Journal of chemical physics.

A Polarization Propagator for Nonlinear X-ray Spectroscopies.

Patrick Norman, Hans Ågren, H. Ågren, 2016, The journal of physical chemistry letters.

Impact of heteroatoms (S, Se, and Te) on the aromaticity of heterocirculenes

H. Ågren, G. Baryshnikov, B. Minaev, 2019, New Journal of Chemistry.

Density functional theory of nonlinear triplet response properties with applications to phosphorescence

Paweł Sałek, Trygve Helgaker, Zilvinas Rinkevicius, 2003 .

Theoretical and experimental studies of the valence photoelectron spectrum of C2H2

H. Ågren, R. Manne, R. Arneberg, 1982 .

Multiple excitations in the core photoelectron spectrum of acetylene

H. Ågren, R. Arneberg, S. Svensson, 1982 .

Generalized few-state models for two-photon absorption of conjugated molecules

Yi Luo, Hans Ågren, H. Ågren, 2002 .

Structure-to-property relations for two-photon absorption of hydrocarbon oligomers

H. Ågren, Yi Luo, P. Norman, 1998 .

Molecular dynamics simulations of local field factors.

H. Ågren, H. Tian, Yaoquan Tu, 2007, The Journal of chemical physics.

Non-linear electric and magnetic properties obtained from cubic response functions in the random phase approximation

Patrick Norman, Olav Vahtras, Hans Ågren, 1996 .

Large scale random phase calculations for direct self-consistent field wavefunctions

P. Jørgensen, H. Ågren, H. Koch, 1993 .

Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline

H. Ågren, H. Koch, T. Helgaker, 1993 .

Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals

H. Ågren, Ž. Rinkevičius, 2010 .

Modeling near-edge fine structure X-ray spectra of the manganese catalytic site for water oxidation in photosystem II.

H. Ågren, P. Siegbahn, B. Brena, 2012, Journal of the American Chemical Society.

Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory.

H. Ågren, P. Krasnov, M. Visotin, 2019, The Journal of chemical physics.

Enhanced Upconversion Luminescence in Yb3+/Tm3+-Codoped Fluoride Active Core/Active Shell/Inert Shell Nanoparticles through Directed Energy Migration

H. Ågren, P. Prasad, Hailong Qiu, 2014, Nanomaterials.

RESONANT AND NON-RESONANT X-RAY SCATTERING FROM C70

H. Ågren, Yi Luo, Jinghua Guo, 1995 .

Hetero‐MXenes: Theory, Synthesis, and Emerging Applications

H. Ågren, Han Zhang, Lingfeng Gao, 2021, Advanced materials.

Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes.

Ziyu Wu, H. Ågren, Yi Luo, 2009, The Journal of chemical physics.

Achieving high-efficiency emission depletion nanoscopy by employing cross relaxation in upconversion nanoparticles

H. Ågren, Sailing He, Qiuqiang Zhan, 2017, Nature Communications.

Size-Tunable and Monodisperse Tm3+/Gd3+-Doped Hexagonal NaYbF4 Nanoparticles with Engineered Efficient Near Infrared-to-Near Infrared Upconversion for In Vivo Imaging

H. Ågren, Wentao Song, P. Prasad, 2014, ACS applied materials & interfaces.

(α-NaYbF4:Tm(3+))/CaF2 core/shell nanoparticles with efficient near-infrared to near-infrared upconversion for high-contrast deep tissue bioimaging.

Paras N. Prasad, Guanying Chen, Ravindra K. Pandey, 2012, ACS nano.

Optical transmission and waveguiding by excitonic quantum dot lattices

H. Ågren, Ying Fu, L. Thylén, 2006 .

NONLINEAR OPTICAL PROPERTIES OF QUANTUM DOTS: EXCITONS IN NANOSTRUCTURES

H. Ågren, Ying Fu, S. Hellström, 2009 .

AgTFSI as p-type dopant for efficient and stable solid-state dye-sensitized and perovskite solar cells.

H. Ågren, A. Hagfeldt, Licheng Sun, 2014, ChemSusChem.

Ab initio study of the Cu 2p and 3s core-level XPS spectra of copper phthalocyanine

H. Ågren, Yi Luo, S. Carniato, 2002 .

Can substituted benzenes be used as building blocks in core electron shake-up spectra?

H. Ågren, Li Yang, 1997 .

Quadratic response calculations of the electronic spin-orbit contribution to nuclear shielding tensors

Kenneth Ruud, Olav Vahtras, Hans Ågren, 1998 .

Improving the Photocurrent in Quantum-Dot-Sensitized Solar Cells by Employing Alloy PbxCd1−xS Quantum Dots as Photosensitizers

Hans Ågren, Zhijun Ning, H. Ågren, 2016, Nanomaterials.

Activation of triplet dioxygen by glucose oxidase: Spin-orbit coupling in the superoxide ion

H. Ågren, B. Minaev, P. Siegbahn, 2002 .

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: COCu(100)

H. Ågren, L. Pettersson, O. Vahtras, 1996 .

Femtosecond nuclear motion of HCl probed by resonant x-ray Raman scattering in the Cl 1s region

Paweł Sałek, Marc Simon, Stéphane Carniato, 2006 .

Observation of a continuum-continuum interference hole in ultrafast dissociating core-excited molecules.

F Burmeister, H. Ågren, F. Burmeister, 2000, Physical review letters.

Wave-packet dynamics of resonant x-ray Raman scattering : Excitation near the Cl L-II,L-III edge of HCl

H. Ågren, P. Salek, F. Gel’mukhanov, 1999 .

DOPPLER EFFECTS IN RESONANT X-RAY RAMAN SCATTERING

H. Ågren, P. Salek, F. Gel’mukhanov, 1998 .

DURATION OF X-RAY RAMAN SCATTERING

H. Ågren, P. Salek, F. Gel’mukhanov, 1999 .

Elastic peak of K shell excited HCl molecule: Comparison HCl–DCl—Experiment and theory

H. Ågren, W. Stolte, R. Guillemin, 2007 .

Symmetry assignments of occupied and unoccupied molecular orbitals through spectra of polarized resonance inelastic X-ray scattering

H. Ågren, Yi Luo, F. Gel’mukhanov, 1994 .

Auger transition amplitudes from general many-electron wavefunctions

Hans Ågren, H. Ågren, R. Manne, 1985 .

Anomalously strong two-electron one-photon X-ray decay transitions in CO caused by avoided crossing

H. Ågren, J. Lüning, N. Jaouen, 2016, Scientific Reports.

Doppler effect in resonant photoemission from SF6: correlation between Doppler profile and Auger emission anisotropy.

H. Ågren, A. Baev, H. Tanaka, 2003, Physical review letters.

Dynamical properties of X-ray Raman scattering

H. Ågren, A. Baev, P. Salek, 2003 .

Dynamical suppression of atomic peaks in resonant dissociative photoemission

H. Ågren, B. Schimmelpfennig, O. Björneholm, 2001 .

Multiplet structure in the high-resolution x-ray emission spectrum of neon

H. Ågren, C. Nordling, K. Siegbahn, 1978 .

Site-selective photoemission from delocalized valence shells induced by molecular rotation

H. Ågren, J. Bozek, O. Travnikova, 2014, Nature Communications.

Doppler effect for bound nuclear motion and its manifestation in resonant photoemission of oriented systems

H. Ågren, P. Salek, F. Gel’mukhanov, 2000 .

Measurements of core hole localization in x-ray Raman scattering

H. Ågren, F. Gel’mukhanov, 1998 .

Profile of resonant photoelectron spectra versus the spectral function width and photon frequency detuning

H. Ågren, A. Baev, R. Feifel, 2004 .

Bond-distance-dependent decay probability of the N 1s →π* core-excited state in N2

H. Ågren, O. Björneholm, R. Feifel, 2000 .

X-ray Raman scattering under pulsed excitation

H. Ågren, P. Salek, F. Gel’mukhanov, 2000 .

Anisotropic EXAFS measured in the Raman mode: a way to determine bond angles in randomly oriented species

H. Ågren, F. Gel’mukhanov, O. Plashkevych, 2001 .

Screening in resonant X-ray emission of molecules

H. Ågren, Yi Luo, F. Gel’mukhanov, 1996 .

Channel interference in X-ray Raman scattering: parity selection rules, dephasing and localization of core holes

H. Ågren, F. Gel’mukhanov, 1998 .

Role of stray light in the formation of high-resolution resonant photoelectron spectra : an experimental and theoretical study of N-2

H. Ågren, O. Björneholm, A. Baev, 2004 .

Restoration of selection rules in nonadiabatic resonant inelastic x-ray scattering

H. Ågren, F. Gel’mukhanov, T. Privalov, 1997 .

X-ray Raman scattering involving electronic continuum resonances

H. Ågren, F. Gel’mukhanov, 1996 .

A theoretical study of the role of the hydrogen bond on core ionization of the water dimer

H. Ågren, F. Gel’mukhanov, A. Cesar, 2005 .

Non-Linear Pulse Propagation in Many-Photon Active Isotropic Media

H. Ågren, A. Baev, F. Gel’mukhanov, 2006 .

Quantum wave packet revivals in IR + X-ray pump–probe spectroscopy

H. Ågren, F. Gel’mukhanov, A. Cesar, 2005 .

The principles of infrared-x-ray pump-probe spectroscopy. Applications on proton transfer in core-ionized water dimers.

H. Ågren, F. Gel’mukhanov, A. Cesar, 2005, The Journal of chemical physics.

Proton transfer mediated by the vibronic coupling in oxygen core ionized states of glyoxalmonoxime studied by infrared-X-ray pump-probe spectroscopy.

H. Ågren, F. Gel’mukhanov, A. Cesar, 2006, Journal of Physical Chemistry A.

Nonadiabatic effects in resonant inelastic x-ray scattering.

H. Ågren, M. Nagasono, W. Wurth, 2005, Physical review letters.

Core electron spectroscopy of chromium hexacarbonyl. A comparative theoretical and experimental study

H. Ågren, L. Pettersson, A. Föhlisch, 1999 .

Soft and hard x-ray Raman scattering by oriented symmetrical molecules: Selection rules, interference, and dephasing mechanisms

H. Ågren, F. Gel’mukhanov, T. Privalov, 1998 .

Symmetry selective resonant inelastic X-ray scattering

H. Ågren, Yi Luo, Jinghua Guo, 1995 .

X-ray Raman scattering as a means for studies of near-edge and extended X-ray absorption fine structures

H. Ågren, Paris Gel'mukhanov, 1995 .

Polarization features of x-ray absorption spectra measured in the resonance inelastic x-ray scattering mode

H. Ågren, F. Gel’mukhanov, 1994 .

Resonant and nonresonant x-ray scattering spectra of some poly(phenylenevinylene)s

W. R. Salaneck, H. Ågren, Yi Luo, 1998 .

Auger effect in the presence of strong x-ray pulses

H. Ågren, F. Gel’mukhanov, Ji-Cai Liu, 2010 .

The N 1s core electron shake-up and the shake-up Auger satellite spectrum of the N2 molecule

H. Ågren, S. Svensson, L. Karlsson, 1992 .

Interaction between theory and experiment in molecular core electron spectroscopies

H. Ågren, 1991 .

An X-ray Emission Study of Inner Levels in Multiply Excited Argon

H. Ågren, C. Nordling, K. Siegbahn, 1979 .

Do shape resonances exist in core electron shake spectra of free molecules

H. Ågren, S. Svensson, 1993 .

Excitation-energy-dependent resonant photoemission: C1s-pi* spectra of carbon monoxide

H. Ågren, O. Björneholm, S. Svensson, 1997 .

Stokes doubling in Auger spectra

H. Ågren, F. Gel’mukhanov, 1994 .

Symmetry breaking and hole localization in multiple core electron ionization.

H. Ågren, Vincenzo Carravetta, 2013, The journal of physical chemistry. A.

Doppler interference in dissociative resonant photoemission

H. Ågren, A. Baev, K. Ueda, 2002 .

Energy-dependent valence photoelectron spectra of SF6. Ab initio calculations and measurements

H. Ågren, D. Holland, O. Vahtras, 1998 .

Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials

H. Ågren, L. Pettersson, L. Karlsson, 2000 .

A screened static-exchange potential for core electron excitations

H. Ågren, O. Plashkevych, Vincenzo Carravetta, 2001 .

Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts

H. Ågren, L. Pettersson, L. Triguero, 1999 .

Static exchange calculations of X-ray absorption fine structures in polymers and surface adsorbates

H. Ågren, L. Pettersson, O. Vahtras, 1995 .

Structure determination through measurements of Doppler-split Auger resonances in fixed-in-space molecules

H. Ågren, F. Gel’mukhanov, V. Kimberg, 2004 .

Generalized Franck-Condon principle for resonant photoemission

H. Ågren, O. Björneholm, S. Svensson, 1999 .

Geometrical information on core-excited states obtained from interference quenching of vibrational states in resonant x-ray photoemission

H. Ågren, O. Björneholm, A. Baev, 2003 .

Interference quenching of nu(")=1 vibrational line in resonant photoemission of N2: a possibility to obtain geometrical information on the core-excited state.

H. Ågren, O. Björneholm, A. Baev, 2002, Physical review letters.

Calculation of NEXAFS spectra for surface–adsorbates: Hydroxyl on Cu(111)

H. Ågren, L. Pettersson, O. Vahtras, 1995 .

Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes.

H. Ågren, Yi Luo, T. Hatsui, 2010, Journal of Physical Chemistry B.

X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water.

H. Ågren, H. Siegbahn, J. Rubensson, 2002, Physical review letters.

An efficient method for calculating molecular radiative intensities in the VUV and soft X-ray wavelength regions

Hans Ågren, H. Ågren, H. Jørgen, 1989 .

COMMENT ON : NONDIPOLE RESONANT X-RAY RAMAN SPECTROSCOPY : POLARIZED INELASTIC SCATTERING AT THE K EDGE OF CL2. AUTHORS' REPLY

H. Ågren, F. Gel’mukhanov, 1999 .

THEORY OF RESONANT ELASTIC X-RAY SCATTERING BY FREE MOLECULES

H. Ågren, F. Gel’mukhanov, 1997 .

Integral properties of channel interference in resonant X-ray scattering

H. Ågren, J. Rubensson, F. Gel’mukhanov, 1996 .

Electron Spectroscopy and Ultra-soft X-ray Emission of Free Molecules

H. Ågren, C. Nordling, K. Siegbahn, 1977 .

X-ray emission spectra of NH3 and N2O

H. Ågren, C. Nordling, L. Werme, 1976 .

Dynamic interpretation of resonant x-ray Raman scattering : Ethylene and benzene

H. Ågren, M. Nagasono, W. Wurth, 2007 .

Resonant x-ray scattering beyond the Born–Oppenheimer approximation: Symmetry breaking in the oxygen resonant x-ray emission spectrum of carbon dioxide

H. Ågren, Yi Luo, Jinghua Guo, 1997 .

Coupled electron-nuclear dynamics in resonant 1σ→2π x-ray Raman scattering of CO molecules

H. Ågren, J. Lüning, N. Jaouen, 2016 .

Ultrafast photonics applications of emerging 2D-Xenes beyond graphene

H. Ågren, Xiaohan Chen, Wenfei Zhang, 2022, Nanophotonics.

Origin of fine structure in the vicinity of the K-edges in the CO electron energy loss spectra

H. Ågren, R. Arneberg, 1984 .

Resonant x-ray second-harmonic generation in atomic gases

H. Ågren, F. Gel’mukhanov, C. Miron, 2019 .

Vibrationally resolved core-photoelectron spectroscopy as an infinite-slit interferometry

H. Ågren, P. Salek, F. Gel’mukhanov, 2001 .

Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds

H. Ågren, L. Pettersson, Li Yang, 1996 .

Single-photon core-valence double ionization of molecular oxygen

H. Ågren, R. Feifel, J. Rubensson, 2008 .

A Stieltjes imaging method for molecular shake‐off continua. Application to the core photoelectron spectrum of water

H. Ågren, Vincenzo Carravetta, 1987 .

Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies.

H. Ågren, O. Vahtras, Guangde Tu, 2007, The Journal of chemical physics.

On the interpretation of the NEXAFS spectrum of molecular oxygen

H. Ågren, L. Pettersson, Li Yang, 1996 .

The C 1s Core Binding-Energy Shifts of Ethene, 1,3-Butadiene, 1,3,5-Hexatriene. The Analogue to a Surface Shift Observed on a Quasi-One-Dimensional System

H. Ågren, S. Svensson, A. N. D. Brito, 1992 .

Theoretical investigation of UV photoelectron spectra of pyridine compound molecules

H. Ågren, Li Yang, Vincenzo Carravetta, 1997 .

Density-of-states vs. cross-section interpretations of valence photoelectron spectra

H. Ågren, O. Vahtras, Li Yang, 1997 .

Resonant x-ray Raman Scattering involving avoided crossings in the final-state potential-energy curves

H. Ågren, O. Björneholm, M. Piancastelli, 2000 .

Cluster modelling of core electron photoabsorption of CO adsorbed on Cu(100)

H. Ågren, L. Pettersson, O. Vahtras, 1996 .

A Configuration Interaction Study of the (O2)2 Dimer

H. Ågren, V. Nikolaev, B. Minaev, 1996 .

Transient energy trapping as a size-conserving surface passivation strategy for producing bright ultrasmall upconversion nanoprobes

H. Ågren, Haichun Liu, J. Widengren, 2022, Nano Energy.

Ultra-Small 2D PbS Nanoplatelets: Liquid-Phase Exfoliation and Emerging Applications for Photo-Electrochemical Photodetectors.

H. Ågren, Shixiang Xu, Ye Zhang, 2021, Small.

PbSe Nanocrystals Produced by Facile Liquid Phase Exfoliation for Efficient UV–Vis Photodetectors

H. Ågren, Han Zhang, Rui Wang, 2021, Advanced Functional Materials.

Spectral features of resonant radiative x-ray Raman scattering by polymers and solids

H. Ågren, F. Gel’mukhanov, 1998 .

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study.

H. Ågren, Yi Luo, Weijie Hua, 2012, Physical chemistry chemical physics : PCCP.

Symmetry-forbidden x-ray Raman scattering induced by a strong infrared-laser field

H. Ågren, Ž. Rinkevičius, Ji-Cai Liu, 2008 .

An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

H. Ågren, Hans Jørgen Aa. Jensen, H. Jensen, 1987 .

Calculation of x-ray emission spectra of molecules and polymers by the Green's function method

H. Ågren, C. Liegener, 1993 .

A New 10m Grazing Incidence Instrument for Molecular X-ray Studies

H. Ågren, C. Nordling, L. Pettersson, 1979 .

High-resolution X-ray emission spectrum of gaseous oxygen

H. Ågren, C. Nordling, A. Siegbahn, 1977 .

The X-ray emission spectrum of water

H. Ågren, C. Nordling, L. Werme, 1975 .

X-ray absorption spectra of graphene from first-principles simulations

H. Ågren, Yi Luo, Weijie Hua, 2010 .

Simulations of resonant X-ray emission spectra of molecules

H. Ågren, F. Gel’mukhanov, Y. Luo, 1997 .

Semi-internal correlation in the auger electron spectrum of H2O

H. Ågren, H. Siegbahn, 1980 .

Simultaneous anchoring of Ni nanoparticles and single-atom Ni on BCN matrix promotes efficient conversion of nitrate in water into high-value-added ammonia

H. Ågren, Yemin Dong, Xun Hu, 2021, Chemical Engineering Journal.

The extramolecular contributions to the photoelectron and soft x‐ray photon chemical shift in solid and liquid benzene

H. Ågren, G. Karlström, 1983 .

Plasmonic Enhancement of Local Fields in Ultrafine Metal Nanoparticles

S. V. Karpov, H. Ågren, V. Gerasimov, 2021 .

Perylene-derived single-component organic nanoparticles with tunable emission: efficient anticancer drug carriers with real-time monitoring of drug release.

Pengcheng Zhu, H. Ågren, X. Li, 2014, ACS nano.

Multiconfiguration response theory calculations of singlet and triplet spectra of the azabenzenes

Olav Vahtras, Hans Ågren, H. Ågren, 1993 .

Simultaneous multiple wavelength upconversion in a core-shell nanoparticle for enhanced near infrared light harvesting in a dye-sensitized solar cell.

H. Ågren, P. Prasad, H. Zeng, 2014, ACS applied materials & interfaces.

Efficient Ambient Electrocatalytic Ammonia Synthesis by Nano-gold Triggered via Boron Clusters Combined with Carbon Nanotubes.

H. Ågren, Xue Zhao, Xiaohai Zhou, 2020, ACS applied materials & interfaces.

Potassium ions promote electrochemical nitrogen reduction on nano-Au catalysts triggered by bifunctional boron supramolecular assembly

H. Ågren, Xue Zhao, Xiaohai Zhou, 2020 .

Orientation of 10,11-dihydrocinchonidine on Pt(111)

H. Ågren, G. Thornton, O. Vahtras, 1999 .

Near infrared harvesting dye-sensitized solar cells enabled by rare-earth upconversion materials.

H. Ågren, Guanying Chen, Deyang Li, 2018, Dalton transactions.

Fast upconversion super-resolution microscopy with 10 μs per pixel dwell times.

H. Ågren, Haichun Liu, J. Widengren, 2019, Nanoscale.

Photon Upconversion Kinetic Nanosystems and Their Optical Response

H. Ågren, Haichun Liu, Yong Zhang, 2018 .

Density-functional theory of linear and nonlinear time-dependent molecular properties

Paweł Sałek, Trygve Helgaker, Olav Vahtras, 2002 .

Hydrogen bonding effects on infrared and Raman spectra of drug molecules.

Yi Luo, Kurt V Mikkelsen, Laban Bondesson, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Local decomposition of imaginary polarizabilities and dispersion coefficients.

H. Ågren, F. Jensen, O. Vahtras, 2017, Physical chemistry chemical physics : PCCP.

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution.

H. Ågren, S. Monti, Vincenzo Carravetta, 2016, Small.

Density functional theory calculations of hydrogen bonding energies of drug molecules

H. Ågren, K. Mikkelsen, Yi Luo, 2006 .

Configurable photochromism of an unsymmetrical dithienylethene derivative by Cu2+ ions or water

H. Ågren, X. Li, Qi Zou, 2014 .

Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical study.

Jacob Kongsted, Joanna Olesiak-Banska, Katarzyna Matczyszyn, 2013, The journal of physical chemistry. B.

Two-photon absorption of hydrogen-bonded octupolar molecule clusters.

H. Ågren, Yi Luo, Yaoquan Tu, 2008, The journal of physical chemistry. B.

Aggregation effects on two-photon absorption spectra of octupolar molecules.

H. Ågren, Yi Luo, Yaoquan Tu, 2007, The Journal of chemical physics.

Theoretical simulations of clamping levels in optical power limiting.

Alexander Baev, Patrick Norman, Johan Henriksson, 2006, The journal of physical chemistry. B.

Can octupolar molecules be poled by an external electric field?

H. Ågren, Yi Luo, Yaoquan Tu, 2005, The journal of physical chemistry. B.

Localized surface plasmon resonances in self-doped copper chalcogenide binary nanocrystals and their emerging applications

H. Ågren, Hongwei Song, N. Ding, 2020, Nano Today.

Kohn–Sham Time-Dependent Density Functional Theory with Applications to Linear and Nonlinear Properties

H. Ågren, B. Jansik, Ž. Rinkevičius, 2006 .

Cubic response functions in time-dependent density functional theory.

Paweł Sałek, Olav Vahtras, Branislav Jansik, 2005, The Journal of chemical physics.

Structure and excitation-dependent emission of novel zinc complexes with pyridyltriazoles

H. Ågren, G. Baryshnikov, B. Minaev, 2019, RSC advances.

Optical Properties of Quantum Dot Nano-composite Materials Studied by Solid-State Theory Calculations

H. Ågren, Ying Fu, 2012 .

Extended Discrete Interaction Model: Plasmonic Excitations of Silver Nanoparticles

H. Ågren, Ž. Rinkevičius, G. Baryshnikov, 2019, Journal of Physical Chemistry C.

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

Xin Li, Zilvinas Rinkevicius, Hans Ågren, 2014, Journal of chemical theory and computation.

The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution.

Sylvio Canuto, Jacob Kongsted, Zilvinas Rinkevicius, 2012, The journal of physical chemistry. B.

Studies of pH-Sensitive Optical Properties of the deGFP1 Green Fluorescent Protein Using a Unique Polarizable Force Field.

H. Ågren, N. A. Murugan, O. Vahtras, 2014, Journal of chemical theory and computation.

CUBIC RESPONSE FUNCTIONS IN THE MULTICONFIGURATION SELF-CONSISTENT FIELD APPROXIMATION

Patrick Norman, Hans Ågren, H. Ågren, 1996 .

Electronic Circular Dichroism of Surface-Adsorbed Molecules by Means of Quantum Mechanics Capacitance Molecular Mechanics

H. Ågren, Ž. Rinkevičius, Xin Li, 2014 .

Dipole hyperpolarizability surfaces of ammonia

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

Restricted density functional theory of linear time-dependent properties in open-shell molecules

Paweł Sałek, Zilvinas Rinkevicius, Olav Vahtras, 2003 .

BCN Encapsulated Nano-nickel Synergistically Promotes Ambient Electrochemical Dinitrogen Reduction.

H. Ågren, Wenjing Liu, Xue Zhao, 2020, ACS applied materials & interfaces.

Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

H. Ågren, K. Mikkelsen, H. Jensen, 1995 .

SERS and MD simulation studies of a kinase inhibitor demonstrate the emergence of a potential drug discovery tool

Hans Ågren, Soumik Siddhanta, H. Ågren, 2014, Proceedings of the National Academy of Sciences.

Upconverted lasing based on many-photon absorption : An all dynamic description

H. Ågren, A. Baev, F. Gel’mukhanov, 2004 .

A theoretical study revealing the promotion of light‐absorbing carbon particles solubilization by natural surfactants in nanosized water droplets

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Enhancing dye-sensitized solar cell efficiency through broadband near-infrared upconverting nanoparticles.

H. Ågren, Guanying Chen, Chunhui Yang, 2017, Nanoscale.

A core-multiple shell nanostructure enabling concurrent upconversion and quantum cutting for photon management.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2017, Nanoscale.

Hydrophobic boron organic polymers: Ultra-high capacity of enrichment and storage for chloroform

H. Ågren, G. Baryshnikov, Xue Zhao, 2020 .

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

H. Ågren, K. Ruud, T. Helgaker, 1998 .

Observation of Bunched Blinking from Individual CdSe/CdS and CdSe/ZnS Colloidal Quantum Dots

H. Ågren, H. Brismar, Zhijun Ning, 2012 .

Design of semiconductor CdSe core ZnS/CdS multishell quantum dots for multiphoton applications

H. Ågren, Peizhuan Chen, Ying Fu, 2007 .

Radiative emission from multiphoton-excited semiconductor quantum dots

H. Ågren, Ying Fu, Tiantian Han, 2007 .

Surface-plasmon-assisted electromagnetic field enhancement in semiconductor quantum dots

H. Ågren, Yong Zeng, Ying Fu, 2007 .

Multiple-photon spectrum of CdS semiconductor quantum dot for bioimaging

H. Ågren, Yi Luo, Ying Fu, 2006 .

Multiphoton excitation of quantum dots by ultrashort and ultraintense laser pulses

H. Ågren, Ying Fu, Yi Luo, 2006 .

Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution.

H. Ågren, K. Mikkelsen, J. Kongsted, 2011, Physical chemistry chemical physics : PCCP.

Sign change of hyperpolarizabilities of solvated water

Yi Luo, Kurt V. Mikkelsen, Hans Ågren, 1995 .

A multiconfigurational self‐consistent reaction‐field method

Trygve Helgaker, Kurt V. Mikkelsen, Hans Ågren, 1988 .

Theoretical study of specific solvent effects on the optical and magnetic properties of copper(II) acetylacetonate.

H. Ågren, Ž. Rinkevičius, T. Ramalho, 2011, Journal of Physical Chemistry A.

Theoretical studies on the dynamics of DNA fragment translocation through multilayer graphene nanopores

H. Ågren, Yaoquan Tu, Lijun Liang, 2014 .

Theoretical study on key factors in DNA sequencing with graphene nanopores

Qi Wang, Yaoquan Tu, Hans Ågren, 2013 .

Polarizability of silicon clusters

H. Ågren, Y. Mochizuki, 2001 .

Static and dynamic polarizabilities of (CdSe)n (n = 1-16) clusters

H. Ågren, S. Sen, P. Jha, 2008 .

Restricted density-functional linear response theory calculations of electronic g-tensors

Paweł Sałek, Zilvinas Rinkevicius, Olav Vahtras, 2003 .

Calculations of static and dynamic polarizabilities of excited states by means of density functional theory.

Branislav Jansik, H. Ågren, B. Jansik, 2004, The Journal of chemical physics.

Single determinant calculations of excited state polarizabilities

Patrick Norman, Hans Ågren, H. Ågren, 1997 .

Excited state properties through cubic response theory: polarizabilities of benzene and naphthalene

Patrick Norman, Hans Ågren, H. Ågren, 1997 .

Response theory for static and dynamic polarizabilities of excited states

Yi Luo, Patrick Norman, Hans Ågren, 1996 .

Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform.

H. Ågren, N. A. Murugan, J. Kongsted, 2014, The journal of physical chemistry. B.

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

H. Ågren, K. Ruud, T. Helgaker, 2006 .

Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach.

Zilvinas Rinkevicius, Hans Ågren, Xin Li, 2016, Journal of chemical theory and computation.

Monodisperse NaYbF4:Tm3+/NaGdF4 core/shell nanocrystals with near-infrared to near-infrared upconversion photoluminescence and magnetic resonance properties.

Paras N. Prasad, Guanying Chen, Tymish Y. Ohulchanskyy, 2011, Nanoscale.

Morphology Tuning of Self-Assembled Perylene Monoimide from Nanoparticles to Colloidosomes with Enhanced Excimeric NIR Emission for Bioimaging.

H. Ågren, Yanli Zhao, Xin Li, 2016, ACS applied materials & interfaces.

Characterization of the adsorption dynamics of trisodium citrate on gold in water solution

H. Ågren, S. Monti, L. Sementa, 2017 .

Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations.

H. Ågren, S. Monti, Vincenzo Carravetta, 2016, Nanoscale.

Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules.

Jacob Kongsted, Zilvinas Rinkevicius, Kestutis Aidas, 2011, The journal of physical chemistry. B.

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, Nanoscale.

Synthesis, characterization, and spectroscopic properties of 2‐(3,5,6‐trichloro‐1,4‐benzoquinon‐2‐yl)‐ neo‐fused hexaphyrin

H. Ågren, Yongshu Xie, Qizhao Li, 2021, Bulletin of the Korean Chemical Society.

Plasmon-enhanced two-photon-induced isomerization for highly-localized light-based actuation of inorganic/organic interfaces.

Marc R. Knecht, H. Ågren, P. Prasad, 2016, Nanoscale.

2-Diphenylaminothiophene as the donor of porphyrin sensitizers for dye-sensitized solar cells

H. Ågren, Lu Xu, Yongshu Xie, 2014 .

Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study

Xin Li, Yaoquan Tu, Hans Ågren, 2010 .

Characterization of agonist binding to His524 in the estrogen receptor α ligand binding domain.

H. Ågren, Yaoquan Tu, Li Gao, 2012, The journal of physical chemistry. B.

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption.

H. Ågren, M. Odelius, R. Zaleśny, 2016, The journal of physical chemistry. B.

Experimental and theoretical study of the XPS core levels of gas phase acetonitrile, acrylonitrile and propionitrile. Model molecules for polyacrylonitrile

H. Ågren, S. Svensson, A. N. D. Brito, 1993 .

Simulations of vibronic profiles in two-photon absorption

Yi Luo, Hans Ågren, H. Ågren, 2000 .

Solvatochromatic shifts studied by multi-configuration self-consistent reaction field theory. Application to azabenzenes

H. Ågren, K. Mikkelsen, H. Jensen, 1992 .

Self‐consistent reaction field calculations of photoelectron binding energies for solvated molecules

Kurt V. Mikkelsen, Hans Ågren, H. Ågren, 1989 .

Propagation of the Allosteric Modulation Induced by Sodium in the δ-Opioid Receptor.

H. Ågren, Xu Wang, G. Bowman, 2017, Chemistry.

Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1-42) Fibril by Molecular Docking and Molecular Dynamics Methods.

H. Ågren, A. Nordberg, Yaoquan Tu, 2015, The journal of physical chemistry. B.

Promising two-photon probes for in vivo detection of β amyloid deposits.

H. Ågren, A. Nordberg, N. A. Murugan, 2014, Chemical communications.

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L‐tryptophan in aqueous solution

Kurt V. Mikkelsen, Jógvan Magnus H. Olsen, Jacob Kongsted, 2011, J. Comput. Chem..

Calculation of core electron binding energies from structural formulas

H. Ågren, D. Nordfors, 1991 .

On the validity of the equivalent core approximation in Born-Haber analyses of liquids and solutions

Kurt V. Mikkelsen, Hans Ågren, H. Ågren, 1988 .

Origin of phase transition shifts of ionization energies in water

H. Ågren, Vincenzo Carravetta, 1985 .

Statistical analysis of photoelectron and Auger energy shifts in ionic solutions

H. Ågren, H. Siegbahn, 1985 .

Near‐edge core photoabsorption in polyenes

H. Ågren, L. Pettersson, O. Vahtras, 1995 .

Paramagnetic Exchange Spin-Catalysis of the Cis−Trans Isomerization of Substituted Ethylenes

H. Ågren, B. Minaev, O. Plachkevytch, 1996 .

Nonlinear optical properties of multi-dimensional charge transfer functional groups in molecules designed for liquid crystals

H. Ågren, Yi Luo, M. Lindgren, 1998 .

Model HULIS compounds in nanoaerosol clusters – investigations of surface tension and aggregate formation using molecular dynamics simulations

H. Ågren, Yaoquan Tu, C. Leck, 2011 .

Polymorph acceptor-based triads with photoinduced TADF for UV sensing

H. Ågren, J. Gražulevičius, B. Minaev, 2021 .

Suppression of surface plasmon resonance in Au nanoparticles upon transition to the liquid state.

H. Ågren, S. Karpov, V. Gerasimov, 2016, Optics express.

NMR spin-spin coupling constants in polymethine dyes as polarity indicators.

H. Ågren, N. A. Murugan, J. Kongsted, 2012, Chemistry.

One-step solvothermal synthesis of high-emissive amphiphilic carbon dots via rigidity derivation

H. Ågren, Junji Zhang, Liangliang Zhu, 2017, Chemical science.

Effects of π centers and symmetry on two-photon absorption cross sections of organic chromophores

Yi Luo, Hans Ågren, H. Ågren, 2001 .

Two- and three-photon absorption of organic ionic pyrylium based materials.

H. Ågren, Yi Luo, P. Jha, 2009, The Journal of chemical physics.

Multiply Wrapped Porphyrin Dyes with a Phenothiazine Donor: A High Efficiency of 11.7% Achieved through a Synergetic Coadsorption and Cosensitization Approach.

H. Ågren, Xuan Zhang, Qingyun Liu, 2019, ACS applied materials & interfaces.

Modeling Solvatochromism of Nile Red in Water

H. Ågren, N. A. Murugan, Ž. Rinkevičius, 2011 .

Introducing chenodeoxycholic acid coadsorbent and strong electron-withdrawing group in indoline dyes to design high-performance solar cells: a remarkable theoretical improvement

H. Ågren, Xugeng Guo, Li Wang, 2021, Journal of Materials Chemistry C.

Engineering novel tunable optical high-Q nanoparticle array filters for a wide range of wavelengths.

H. Ågren, S. Karpov, I. Rasskazov, 2020, Optics express.

Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2

Yong Wang, Rongfeng Zou, Guanglin Kuang, 2020, J. Chem. Inf. Model..

Mechanical action of infrared light on atoms and molecules through a rectification of the electric force

H. Ågren, Yaoquan Tu, F. Gel’mukhanov, 2009 .

Calculation of time autocorrelation and spectral functions using locally expanded potentials

H. Ågren, A. Cesar, 1992 .

Cross-Linked Polysaccharide Assemblies in Marine Gels : An Atomistic Simulation

H. Ågren, Yaoquan Tu, C. Leck, 2013 .

Assembly and decomposition of building blocks to analyze polymer NEXAFS spectra

H. Ågren, L. Pettersson, W. Unger, 1997 .

X-ray Raman scattering from molecules and solids in the framework of the Mahan-Nozieres-De Dominicis model

H. Ågren, F. Gel’mukhanov, T. Privalov, 2001 .

Role of electron-phonon interaction in resonant x-ray Raman scattering by polymers and solids

H. Ågren, F. Gel’mukhanov, T. Privalov, 1999 .

On the constant resonance width approximation for core electron ionization

H. Ågren, A. Cesar, Vincenzo Carravetta, 1987 .

Hyper Raman spectra calculated in a time-dependent Hartree–Fock method

H. Ågren, K. Ruud, A. Thorvaldsen, 2012 .

Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive

H. Ågren, K. Ruud, A. Thorvaldsen, 2010 .

LARGE TWO-PHOTON ABSORPTION CROSS SECTIONS IN TWO-DIMENSIONAL, CHARGE-TRANSFER, CUMULENE-CONTAINING AROMATIC MOLECULES

H. Ågren, Yi Luo, P. Norman, 1999 .

Density functional response theory calculations of three-photon absorption.

Yi Luo, Branislav Jansik, H. Ågren, 2004, The Journal of chemical physics.

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

Trygve Helgaker, Kenneth Ruud, Patrick Norman, 1996 .

Molecular adhesion at clay nanocomposite interfaces depends on counterion hydration-molecular dynamics simulation of montmorillonite/xyloglucan.

H. Ågren, Yaoquan Tu, L. Berglund, 2015, Biomacromolecules.

Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductors.

H. Ågren, G. Baryshnikov, A. Kuklin, 2021, Nanoscale.

Discrete-continuum interaction for the core-hole state of water

Hans Ågren, H. Ågren, Amary Cesar, 1988 .

Orbital interpretations of carbonyl shake-up spectra

H. Ågren, Li Yang, Vincenzo Carravetta, 1996 .

Theory of x‐ray emission of conjugated molecules

H. Ågren, F. Gel’mukhanov, Li Yang, 1996 .

Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions.

H. Ågren, Yi Luo, Yaoquan Tu, 2006, The journal of physical chemistry. B.

Nanoscale excitonic-plasmonic optical waveguiding by metal-coated quantum dots

H. Ågren, L. Thylén, E. Berglind, 2006, 2006 International Symposium on Biophotonics, Nanophotonics and Metamaterials.

Interlayer‐Sensitized Linear and Nonlinear Photoluminescence of Quasi‐2D Hybrid Perovskites Using Aggregation‐Induced Enhanced Emission Active Organic Cation Layers

H. Ågren, P. Prasad, A. Gomes, 2020, Advanced Functional Materials.

Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids : Calculations on methanol

H. Ågren, Yi Luo, P. Norman, 1998 .

Collective lattice resonances in arrays of dielectric nanoparticles: a matter of size.

H. Ågren, S. Karpov, I. Rasskazov, 2019, Optics letters.

Finite-difference time-domain simulations of exciton-polariton resonances in quantum-dot arrays.

W. Lu, H. Ågren, M. Bengtsson, 2008, Optics express.

Hyperpolarizabilities of extended molecular mechanical systems.

H. Ågren, O. Vahtras, I. Harczuk, 2016, Physical chemistry chemical physics : PCCP.

Modeling of dynamic molecular solvent properties using local and cavity field approaches

Yi Luo, Patrick Norman, Hans Ågren, 2000 .

Vibrational contributions to solute molecular properties obtained through a semiclassical model employing ellipsoidal cavities

H. Ågren, Yi Luo, P. Norman, 1999 .

DIELECTRIC AND OPTICAL PROPERTIES OF PURE LIQUIDS BY MEANS OF AB INITIO REACTION FIELD THEORY

Yi Luo, Kurt V. Mikkelsen, Patrick Norman, 1998 .

Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

Yi Luo, Patrick Norman, Hans Ågren, 1997 .

Mechanistic Insight into the Binding Profile of DCVJ and α-Synuclein Fibril Revealed by Multiscale Simulations.

Hans Ågren, N Arul Murugan, H. Ågren, 2018, ACS chemical neuroscience.

Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils.

H. Ågren, R. Zaleśny, N. Arul Murugan, 2018, Physical chemistry chemical physics : PCCP.

A theoretical study on the molecular determinants of the affibody protein Z(Aβ3) bound to an amyloid β peptide.

H. Ågren, Xu Wang, Yaoquan Tu, 2015, Physical chemistry chemical physics : PCCP.

Engineering stable radicals using photochromic triggers

M. Steigerwald, H. Ågren, G. Baryshnikov, 2020, Nature Communications.

Point and complex defects in monolayer PdSe2 : Evolution of electronic structure and emergence of magnetism

H. Ågren, Han Zhang, Lingfeng Gao, 2021, Physical Review B.

Theoretical study of the cyclometalated iridium(III) complexes used as chromophores for organic light-emitting diodes.

H. Ågren, V. Minaeva, B. Minaev, 2009, The journal of physical chemistry. A.

Classification of Raman active modes of platinum(II) acetylides : A combined experimental and theoretical study

H. Ågren, M. Lindgren, B. Minaev, 2009 .

Direct Visualization of Nearly Free Electron States Formed by Superatom Molecular Orbitals in a Li@C60 Monolayer.

H. Ågren, M. Sasaki, P. Avramov, 2021, The journal of physical chemistry letters.

Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects.

H. Ågren, K. Ruud, Ž. Rinkevičius, 2008, Journal of chemical theory and computation.

Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model.

H. Ågren, K. Ruud, L. Ferrighi, 2005, The Journal of chemical physics.

Natural circular dichroism in non-resonant x-ray emission

H. Ågren, O. Vahtras, Vincenzo Carravetta, 1997 .

Working mechanism for a redox switchable molecular machine based on cyclodextrin: a free energy profile approach.

J. F. Stoddart, H. Ågren, H. Tian, 2010, The journal of physical chemistry. B.

Effects of conjugation length, electron donor and acceptor strengths on two-photon absorption cross sections of asymmetric zinc-porphyrin derivatives.

H. Ågren, Yi Luo, Ó. Rubio-Pons, 2006, The Journal of chemical physics.

Role of Core Hole State Geometry in Molecular Electron Spectroscopies

H. Ågren, Jiri Müller, 1983 .

Different structures give similar vibrational spectra: the case of OH- in aqueous solution.

Hans Ågren, Kaline Coutinho, Kersti Hermansson, 2013, The Journal of chemical physics.

Stimulated Rayleigh–Bragg Scattering From a Two-Photon Absorbing CdSe–CdS–ZnS Quantum-Rods System: Optical Power Limiting and Phase-Conjugation

H. Ågren, P. Prasad, G. He, 2008, IEEE Journal of Quantum Electronics.

Solvent polarity-induced conformational unlocking of asparagine.

H. Ågren, N. A. Murugan, A. Selvaraj, 2012, The journal of physical chemistry. A.

Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.

Kenneth Ruud, Prakash Chandra Jha, N Arul Murugan, 2010, The Journal of chemical physics.

Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: o-betaine in water.

H. Ågren, N. A. Murugan, 2009, The journal of physical chemistry. A.

Relativistic effects on linear and non-linear polarizabilities of the furan homologues

H. Ågren, B. Jansik, B. Schimmelpfennig, 2003 .

CHANNEL INTERFERENCE IN RESONANT AUGER SCATTERING BY SURFACE ADSORBED MOLECULES

H. Ågren, F. Gel’mukhanov, Vincenzo Carravetta, 1998 .

Functional water molecules in rhodopsin activation.

H. Ågren, Yaoquan Tu, Xianqiang Sun, 2014, The journal of physical chemistry. B.

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase.

H. Ågren, T. Helgaker, B. Jansik, 2005, The Journal of chemical physics.

Some recent developments of high‐order response theory

Dan Jonsson, Antonio Rizzo, Yi Luo, 1998 .

Substituent-sensitive fluorescence of sequentially N-alkylated tetrabenzotetraaza[8]circulenes

H. Ågren, G. Baryshnikov, B. Minaev, 2017 .

Triplet State Phosphorescence in Tris(8-hydroxyquinoline) Aluminum Light Emitting Diode Materials

H. Ågren, B. Minaev, S. Perumal, 2013 .

pH-dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution.

H. Ågren, O. Björneholm, S. Monti, 2019, The journal of physical chemistry. B.

ScalaLife - Scalable Software Services for Life Sciences

Anne E. Trefethen, Eduard Ayguadé, Erwin Laure, 2012 .

Density functional theory calculations of electron paramagnetic resonance parameters of a nitroxide spin label in tissue factor and factor VIIa protein complex

H. Ågren, B. Schimmelpfennig, Maria Engström, 2002 .

Ab initio calculations of zero-field splitting parameters

H. Ågren, K. Ruud, B. Minaev, 2002 .

Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

Olav Vahtras, Boris F. Minaev, Hans Ågren, 1997 .

Computer simulations of aqua metal ions for accurate reproduction of hydration free energies and structures.

H. Ågren, H. Tian, Yaoquan Tu, 2010, The Journal of chemical physics.

Nucleotide Interaction with a Chitosan Layer on a Silica Surface: Establishing the Mechanism at the Molecular Level

H. Ågren, Adam Slabon, T. Budnyak, 2021, Langmuir : the ACS journal of surfaces and colloids.

Theoretical study of para-nitro-aniline adsorption on the Au(111) surface

H. Ågren, Ž. Rinkevičius, S. Monti, 2016 .

A three-dimensional ratiometric sensing strategy on unimolecular fluorescence–thermally activated delayed fluorescence dual emission

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2019, Nature Communications.

The Vegard-Kaplan band and the phosphorescent decay of N2

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 1994 .

pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe.

H. Ågren, N. A. Murugan, J. Kongsted, 2013, Journal of chemical theory and computation.

CASSCF calculations of triplet state properties: applications to benzene derivatives

H. Ågren, B. Schimmelpfennig, B. Minaev, 2003 .

EFFECT OF THIOPHENE IN BITHIAZOLE-BRIDGED SENSITIZERS ON THE PERFORMANCE OF DYE-SENSITIZED SOLAR CELLS

H. Ågren, Xiaoyu Zhang, J. Hua, 2014 .

Molecular dynamics simulation of strong interaction mechanisms at wet interfaces in clay-polysaccharide nanocomposites

H. Ågren, Yaoquan Tu, L. Berglund, 2014 .

Onsager reaction field description of optical properties of octupolar molecules in solution [4]

H. Ågren, Yi Luo, P. Norman, 1998 .

Free Energy Profile for Penetration of Pittsburgh Compound-B into the Amyloid β Fibril.

H. Ågren, B. Långström, A. Nordberg, 2019, ACS chemical neuroscience.

Time-dependent density functional theory with the generalized restricted-unrestricted approach.

Zilvinas Rinkevicius, Olav Vahtras, H. Ågren, 2006, The Journal of chemical physics.

Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach.

Zilvinas Rinkevicius, Olav Vahtras, H. Ågren, 2004, The Journal of chemical physics.

Ab initio calculations of the polarizability and the hyperpolarizability of C60

Yi Luo, Patrick Norman, Hans Ågren, 1997 .

Photovoltaic properties of bis(octyloxy)benzo-[c][1,2,5]thiadiazole sensitizers based on an N,N-diphenylthiophen-2-amine donor

H. Ågren, Xiaoyu Zhang, J. Hua, 2014 .

Optical tuning of tetrabenzo[8]circulene derivatives through pseudorotational conformational isomerization

H. Ågren, G. Baryshnikov, B. Minaev, 2018 .

Iron(III)-quantity-dependent aggregation-dispersion conversion of functionalized gold nanoparticles.

H. Ågren, Yanli Zhao, Yongfei Zeng, 2014, Chemistry.

Molecular dynamics simulations indicate that DNA bases using graphene nanopores can be identified by their translocation times

H. Ågren, Yaoquan Tu, Zhengzhong Kang, 2015 .

Experimental and theoretical study of core-valence double photoionization of OCS

H. Ågren, R. Feifel, J. Rubensson, 2010 .

Effect of Alzheimer Familial Chromosomal Mutations on the Amyloid Fibril Interaction with Different PET Tracers: Insight from Molecular Modeling Studies.

H. Ågren, B. Långström, A. Nordberg, 2017, ACS chemical neuroscience.

Thermoelectric Properties of Hybrid Organic-Inorganic Superlattices

H. Ågren, P. Prasad, A. Baev, 2012 .

Optical limiting for microsecond pulses.

H. Ågren, K. Kamada, F. Gel’mukhanov, 2009, The Journal of chemical physics.

Many-photon dynamics of photobleaching.

H. Ågren, Ž. Rinkevičius, P. Jha, 2007, The journal of physical chemistry. A.

Interplay of one- and two-step channels in electrovibrational two-photon absorption.

H. Ågren, F. Gel’mukhanov, Sergey P. Polyutov, 2005, The journal of physical chemistry. A.

Dynamics of two-photon absorption by molecules and solutions

H. Ågren, Yi Luo, A. Baev, 2002 .

Low toxic Cu2GeS3/InP quantum dot sensitized infrared solar cells

H. Ågren, Yi Ji, A. J. Zavaraki, 2018, Journal of Renewable and Sustainable Energy.

Enhancing the Operability of Photoexcitation-Controlled Aggregation-Induced Emissive Molecules in the Organic Phase.

H. Ågren, Liangliang Zhu, Man Zhang, 2021, Journal of Physical Chemistry Letters.

PARTIAL CHANNEL PHOTOIONIZATION CROSS SECTIONS OF POLYENES

H. Ågren, Li Yang, Vincenzo Carravetta, 1997 .

Spontaneous Decomposition of Fluorinated Phosphorene and its Stable Structure.

H. Ågren, A. Kuklin, Glib V. Baryshnikov, 2019, The journal of physical chemistry letters.

Molecular Dynamics Simulations Using a Capacitance–Polarizability Force Field

H. Ågren, Xin Li, 2015 .

Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes

H. Ågren, G. Baryshnikov, V. Minaeva, 2010 .

Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes

Yang Zhou, Rongfeng Zou, Guanglin Kuang, 2019, J. Chem. Inf. Model..

Systematic Investigations on the Roles of the Electron Acceptor and Neighboring Ethynylene Moiety in Porphyrins for Dye-Sensitized Solar Cells.

H. Ågren, Yongshu Xie, Xi Sun, 2015, ACS applied materials & interfaces.

Application of the potential model for ESCA shifts to core-hole state geometric relaxation

H. Ågren, 1981 .

Swelling and dimensional stability of xyloglucan/montmorillonite nanocomposites in moist conditions from molecular dynamics simulations

H. Ågren, Yaoquan Tu, L. Berglund, 2017 .

One-step solvothermal synthesis of high-emissive amphiphilic carbon dots via rigidity derivation

H. Ågren, Junji Zhang, Liangliang Zhu, 2017, Chemical science.

A three-dimensional ratiometric sensing strategy on unimolecular fluorescence–thermally activated delayed fluorescence dual emission

H. Ågren, G. Baryshnikov, Liangliang Zhu, 2019, Nature Communications.

Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared Luminescence.

H. Ågren, Xin Li, Lin Yu, 2017, Chemistry.

Intense ultraviolet upconversion emission from water-dispersed colloidal YF3:Yb3+/Tm3+ rhombic nanodisks.

H. Ågren, P. Prasad, Hailong Qiu, 2014, Nanoscale.

(α-NaYbF4:Tm(3+))/CaF2 core/shell nanoparticles with efficient near-infrared to near-infrared upconversion for high-contrast deep tissue bioimaging.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2012, ACS nano.

Intense visible and near-infrared upconversion photoluminescence in colloidal LiYF₄:Er³+ nanocrystals under excitation at 1490 nm.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2011, ACS nano.

Ultrasmall monodisperse NaYF(4):Yb(3+)/Tm(3+) nanocrystals with enhanced near-infrared to near-infrared upconversion photoluminescence.

Tymish Y. Ohulchanskyy, H. Ågren, R. Kumar, 2010, ACS nano.

A core-multiple shell nanostructure enabling concurrent upconversion and quantum cutting for photon management.

Tymish Y. Ohulchanskyy, H. Ågren, P. Prasad, 2017, Nanoscale.

Chirality control for in situ preparation of gold nanoparticle superstructures directed by a coordinatable organogelator.

H. Ågren, Yanli Zhao, Xin Li, 2013, Journal of the American Chemical Society.

A switchable bis-branched [1]rotaxane featuring dual-mode molecular motions and tunable molecular aggregation.

H. Ågren, H. Tian, Xin Li, 2014, ACS applied materials & interfaces.

Overtone Vibrational Transition-Induced Lanthanide Excited-State Quenching in Yb3+/Er3+-Doped Upconversion Nanocrystals.

H. Ågren, Haichun Liu, J. Widengren, 2018, ACS nano.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.

Jógvan Magnus Haugaard Olsen, H. Ågren, J. Kongsted, 2013, The journal of physical chemistry. B.

1,2-dichloroethane in haloalkane dehalogenase protein and in water solvent: a case study of the confinement effect on structural and dynamical properties.

H. Ågren, N. A. Murugan, 2009, The journal of physical chemistry. B.

Theory and Calculation of the Phosphorescence Phenomenon.

H. Ågren, G. Baryshnikov, B. Minaev, 2017, Chemical reviews.

On the decay time of upconversion luminescence.

H. Ågren, Haichun Liu, J. Widengren, 2019, Nanoscale.

Na⁺ and K⁺ ion selectivity by size-controlled biomimetic graphene nanopores.

H. Ågren, Yaoquan Tu, Lijun Liang, 2014, Nanoscale.

Infrared-pump–x-ray-probe spectroscopy of vibrationally excited molecules

H. Ågren, M. Odelius, V. Kimberg, 2017 .

A basis set investigation for the oxygen 1s ionization potential in H2O

Hans Ågren, H. Ågren, S. Svensson, 1977 .

Core-electron binding energies in the soft X-ray range obtained in X-ray emission

H. Ågren, C. Nordling, L. Pettersson, 1982 .

IS THE CORE PHOTOELECTRON BAND OF NEON ASYMMETRIC OR NOT

H. Ågren, A. Cesar, Vincenzo Carravetta, 1991 .

In silico studies of ASEM analogues targeting α7-nAChR and experimental verification

H. Ågren, B. Långström, C. Halldin, 2021, RSC advances.

Local decomposition of imaginary polarizabilities and dispersion coefficients.

H. Ågren, F. Jensen, O. Vahtras, 2017, Physical chemistry chemical physics : PCCP.

Neo-fused hexaphyrin: a molecular puzzle containing an N-linked pentaphyrin.

H. Ågren, S. Ng,, Yongshu Xie, 2014, Angewandte Chemie.

Sternheimer shieldings and EFG polarizabilities: a density-functional theory study

H. Ågren, K. Ruud, T. Helgaker, 2003 .

Experimental and theoretical near-edge x-ray-absorption fine-structure studies of NO+

H. Ågren, B. von Issendorff, J. Rubensson, 2022, Physical Review A.

π-Stacking effects on the EPR parameters of a prototypical DNA spin label.

H. Ågren, Ž. Rinkevičius, B. Frecuş, 2013, Physical chemistry chemical physics : PCCP.

Pure organic redox couple for quantum-dot-sensitized solar cells.

H. Ågren, Licheng Sun, H. Tian, 2011, Chemistry.

Radiative and nonradiative recombination of photoexcited excitons in multi-shell–coated CdSe/CdS/ZnS quantum dots

H. Ågren, H. Brismar, Ying Fu, 2009 .

Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations.

H. Ågren, N. A. Murugan, J. Kongsted, 2012, Journal of chemical theory and computation.

Modeling two photon absorption cross sections of open-shell systems.

H. Ågren, Ž. Rinkevičius, P. Jha, 2009, The Journal of chemical physics.

Site-selective photoemission from delocalized valence shells induced by molecular rotation

H. Ågren, J. Bozek, O. Travnikova, 2014, Nature Communications.

Recoil splitting of x-ray-induced optical fluorescence

H. Ågren, F. Gel’mukhanov, S. Levin, 2010 .

Origin of ion selectivity at the air/water interface.

H. Ågren, Yaoquan Tu, Lu Sun, 2015, Physical chemistry chemical physics : PCCP.

Dynamic properties and optical phase conjugation of two-photon pumped ultrashort blue stimulated emission in a chromophore solution

H. Ågren, P. Prasad, G. He, 2008 .

Surface-Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations.

H. Ågren, S. Monti, A. Medina, 2015, The journal of physical chemistry letters.

The adsorption of xyloglucan on cellulose: effects of explicit water and side chain variation.

H. Ågren, H. Brumer, Yaoquan Tu, 2011, Carbohydrate research.

NMR spin-spin coupling constants in polymethine dyes as polarity indicators.

H. Ågren, N. A. Murugan, J. Kongsted, 2012, Chemistry.

AgTFSI as p-type dopant for efficient and stable solid-state dye-sensitized and perovskite solar cells.

H. Ågren, A. Hagfeldt, Licheng Sun, 2014, ChemSusChem.