Jochen Autschbach

发表

enantio-Enriched CPL-active helicene-bipyridine-rhenium complexes.

Nidal Saleh, Monika Srebro, Thibault Reynaldo, 2015, Chemical communications.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects.

Markus Reiher, Jochen Autschbach, Daoling Peng, 2012, Journal of chemical theory and computation.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Felipe Zapata, Ignacio Fdez. Galván, Donald G. Truhlar, 2016, J. Comput. Chem..

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.

Carlo Adamo, Denis Jacquemin, Barry Moore, 2014, Journal of chemical theory and computation.

[Pt@Pb 12 ]2- A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters

Boris Le Guennic, Jochen Autschbach, J. Autschbach, 2011 .

Density functional calculations of NMR chemical shifts in carbon nanotubes

Eva Zurek, Jochen Autschbach, 2011 .

Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors.

Jochen Autschbach, J. Autschbach, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Dependence of relativistic effects on electronic configuration in the neutral atoms of d‐ and f‐block elements

Peter Schwerdtfeger, W. H. Eugen Schwarz, Jochen Autschbach, 2002, J. Comput. Chem..

Density Functional Studies of the 13C NMR Chemical Shifts in Single–Walled Carbon Nanotubes

Eva Zurek, Jochen Autschbach, 2008 .

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals.

Jochen Autschbach, J. Autschbach, 2008, The Journal of chemical physics.

Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts.

Jochen Autschbach, Ben Pritchard, J. Autschbach, 2012, Journal of chemical theory and computation.

Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

Jeff R. Hammond, Karol Kowalski, Sotiris S. Xantheas, 2009, The Journal of chemical physics.

Novel pathways for enhancing nonlinearity of organics utilizing metal clusters.

Alexander Baev, Paras N Prasad, Zilvinas Rinkevicius, 2010, The journal of physical chemistry. A.

Charge-transfer excitations and time-dependent density functional theory: problems and some proposed solutions.

Jochen Autschbach, J. Autschbach, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Giant Faraday Rotation in Mesogenic Organic Molecules

Gunther Hennrich, Koen Clays, Ventsislav K. Valev, 2013 .

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited.

Haitao Sun, Karol Kowalski, Niranjan Govind, 2015, Journal of chemical theory and computation.

Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation.

Alexander Gaenko, Jochen Autschbach, Alexander Gaenko, 2009, The Journal of chemical physics.

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory.

Haitao Sun, Jochen Autschbach, Haitao Sun, 2014, Journal of chemical theory and computation.

Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.

Jochen Autschbach, Frédéric Gendron, Ben Pritchard, 2014, Chemistry.

Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

Eva Zurek, Chris J. Pickard, Jochen Autschbach, 2008 .

Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region.

Jochen Autschbach, Frédéric Gendron, B. Scott, 2017, Physical chemistry chemical physics : PCCP.

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions.

Jochen Autschbach, Dumitru-Claudiu Sergentu, Yonaton N Heit, 2019, Physical chemistry chemical physics : PCCP.

A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions.

Markus Reiher, Jochen Autschbach, Stefan Knecht, 2016, Journal of chemical theory and computation.

Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen)3]2+ (M = Fe, Ru, Os).

Jochen Autschbach, Andreas Görling, Wolfgang Hieringer, 2005, The journal of physical chemistry. A.

Magnetic resonance properties of actinyl carbonate complexes and plutonyl(VI)-tris-nitrate.

Jochen Autschbach, Frédéric Gendron, Ben Pritchard, 2014, Inorganic chemistry.

Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional.

Leeor Kronik, Niranjan Govind, Jochen Autschbach, 2012, Physical review letters.

Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity.

Alexander Baev, Robert W Boyd, Paras N Prasad, 2010, Optics express.

Tellurium Analogues of Rosamine and Rhodamine Dyes: Synthesis, Structure, 125Te NMR, and Heteroatom Contributions to Excitation Energies

Michael R. Detty, Jochen Autschbach, D. Sukumaran, 2007 .

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2000 .

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation.

Jochen Autschbach, Arup Banerjee, Tom Ziegler, 2004, The Journal of chemical physics.

Theoretical methods of potential use for studies of inorganic reaction mechanisms.

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2005, Chemical reviews.

Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and Cl.

Jochen Autschbach, Frédéric Gendron, Boris Le Guennic, 2014, Inorganic chemistry.

Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes.

Jochen Autschbach, Tom Ziegler, Francisco E Jorge, 2003, Inorganic chemistry.

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Evert Jan Baerends, Jochen Autschbach, Stan J. A. van Gisbergen, 2002 .

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes.

Jochen Autschbach, Dumitru-Claudiu Sergentu, J. Autschbach, 2018, The journal of physical chemistry letters.

Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

Jochen Autschbach, Shaohui Zheng, J. Autschbach, 2008, Magnetic resonance in chemistry : MRC.

Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores.

Haitao Sun, Jochen Autschbach, Haitao Sun, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

Monika Srebro, Jochen Autschbach, J. Autschbach, 2014, Accounts of chemical research.

Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60

Eva Zurek, Jochen Autschbach, E. Zurek, 2003 .

A quantum chemical approach to the design of chiral negative index materials.

Alexander Baev, Mykhaylo Krykunov, Paras N Prasad, 2007, Optics express.

Exciton coupling in diketopyrrolopyrrole–helicene derivatives leads to red and near-infrared circularly polarized luminescence† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04312k

Nicolas Vanthuyne, Jochen Autschbach, Jeanne Crassous, 2017, Chemical science.

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

Mykhaylo Krykunov, Jochen Autschbach, Tom Ziegler, 2009, The Journal of chemical physics.

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2000 .