H. Jónsson

发表

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

G. Henkelman, H. Jónsson, 2000 .

Nudged elastic band method for finding minimum energy paths of transitions

H. Jónsson, G. Mills, K. Jacobsen, 1998 .

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode.

H. Jónsson, J. Nørskov, T. Bligaard, 2004, The journal of physical chemistry. B.

Methods for Finding Saddle Points and Minimum Energy Paths

G. Henkelman, H. Jónsson, G. Jóhannesson, 2002 .

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

G. Henkelman, H. Jónsson, 1999 .

A fast and robust algorithm for Bader decomposition of charge density

G. Henkelman, H. Jónsson, A. Arnaldsson, 2006 .

Predicting catalysis: understanding ammonia synthesis from first-principles calculations.

H. Jónsson, J. Nørskov, T. Bligaard, 2006, The journal of physical chemistry. B.

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G. Henkelman, H. Jónsson, B. Uberuaga, 2000 .

Improved Minimum Mode Following Method for Finding First Order Saddle Points.

H. Jónsson, Manuel Plasencia Gutiérrez, C. Argáez, 2017, Journal of chemical theory and computation.

Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal

H. Jónsson, A. Pedersen, L. Pizzagalli, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Variational Density Functional Calculations of Excited States via Direct Optimization.

H. Jónsson, G. Levi, A. Ivanov, 2020, Journal of chemical theory and computation.

Variational calculations of excited states via direct optimization of the orbitals in DFT.

H. Jónsson, G. Levi, A. Ivanov, 2020, Faraday discussions.

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

G. Henkelman, H. Jónsson, 2001 .

Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculations

H. Jónsson, I. Lobanov, V. Uzdin, 2016 .

Lifetime of racetrack skyrmions

H. Jónsson, S. Blügel, A. Delin, 2018, Scientific Reports.

Reversible work transition state theory: application to dissociative adsorption of hydrogen

Hannes Jonsson, H. Jónsson, G. Mills, 1995 .

Theory and Applications of Generalized Pipek-Mezey Wannier Functions.

H. Jónsson, S. Lehtola, M. Puska, 2016, Journal of chemical theory and computation.

Comparison of methods for finding saddle points without knowledge of the final states.

G. Henkelman, H. Jónsson, A. Arnaldsson, 2004, The Journal of chemical physics.

Efficient evaluation of atom tunneling combined with electronic structure calculations.

Hannes Jónsson, Andri Arnaldsson, H. Jónsson, 2018, The Journal of chemical physics.

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.

Kari Laasonen, Hannes Jonsson, Marko Melander, 2015, Journal of chemical theory and computation.

Molecular reordering processes on ice (0001) surfaces from long timescale simulations.

H. Jónsson, A. Pedersen, K. T. Wikfeldt, 2014, The Journal of chemical physics.

Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(1 0 0)

Charles T. Campbell, Graeme Henkelman, Hannes Jónsson, 2007 .

Optimization of hyperplanar transition states

H. Jónsson, G. Jóhannesson, 2001 .

Nudged elastic band calculations accelerated with Gaussian process regression.

Aki Vehtari, Hannes Jónsson, Aki Vehtari, 2017, The Journal of chemical physics.

Excess energy of grain-boundary trijunctions: an atomistic simulation study

J. Cahn, H. Jónsson, S. G. Srinivasan, 1999 .

Lifetime of skyrmions in discrete systems with infinitesimal lattice constant

H. Jónsson, I. Lobanov, V. Uzdin, 2021, Journal of Magnetism and Magnetic Materials.

Self-trapped excitons in quartz

H. Jónsson, L. Corrales, Jakyoung Song, 2000 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model

H. Jónsson, A. Ivanov, V. Uzdin, 2020 .

EON: software for long time simulations of atomic scale systems

Graeme Henkelman, Andreas Pedersen, Jean-Claude Berthet, 2014 .

Determination of the structure and properties of an edge dislocation in rutile TiO2

H. Jónsson, É. Maras, K. McKenna, 2019, Acta Materialia.

Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs.

H. Jónsson, A. Pedersen, A. Garden, 2018, Nanoscale.

Models of the energy landscape for an element of shakti spin ice

H. Jónsson, U. Arnalds, V. Uzdin, 2018, Nanosystems: Physics, Chemistry, Mathematics.

Improved tight-binding charge transfer model and calculations of energetics of a step on the rutile TiO2(110) surface

H. Jónsson, T. Ala‐Nissila, É. Maras, 2015 .

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.

H. Jónsson, S. Lehtola, E. Jónsson, 2016, Journal of chemical theory and computation.

Nudged elastic band calculations accelerated with Gaussian process regression based on inverse inter-atomic distances.

Aki Vehtari, H. Jónsson, O. Koistinen, 2019, Journal of chemical theory and computation.

Atomic scale simulations of heterogeneous electrocatalysis: recent advances

H. Jónsson, E. Skúlason, Egill Skúlason, 2017 .

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory.

Hannes Jónsson, Michael Grätzel, Kevin Sivula, 2012, Physical chemistry chemical physics : PCCP.

Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water.

H. Jónsson, E. Jónsson, A. Dohn, 2019, Journal of chemical theory and computation.

Simulation of surface processes

Hannes Jónsson, H. Jónsson, 2011, Proceedings of the National Academy of Sciences.

The effect of temperature and external field on transitions in elements of kagome spin ice

H. Jónsson, V. Uzdin, S. Y. Liashko, 2017 .

Energy surface and transition rates in a hexagonal element of spin ice

H. Jónsson, V. Uzdin, S. Y. Liashko, 2017 .

Self-Consistent Self-Interaction Corrected DFT: The Method and Applications to Extended and Confined Systems

H. Jónsson, E. Bylaska, K. Tsemekhman, 2004 .

Generalized Pipek-Mezey orbital localization method for electronic structure calculations employing periodic boundary conditions

H. Jónsson, S. Lehtola, M. Puska, 2016 .

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules.

Hannes Jónsson, Simon Klüpfel, Peter Klüpfel, 2012, The Journal of chemical physics.

Reply to: “The diamine cation is not a chemical example where density functional theory fails”

H. Jónsson, P. Weber, E. Jónsson, 2018, Nature Communications.

Reversible work transition state theory: application to dissociative adsorption of hydrogen

H. Jónsson, G. Mills, 1994, chem-ph/9411012.

An ab initio study of self-trapped excitons in α-quartz

H. Jónsson, M. Dupuis, K. Peterson, 2003 .

Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy

H. Jónsson, V. Ásgeirsson, R. Bjornsson, 2021, The journal of physical chemistry letters.

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers

H. Jónsson, E. Skúlason, C. Rose-Petruck, 2018 .

Exploring the Excited States of Vacancy Defects in Silica

H. Jónsson, L. Corrales, J. Song, 1998 .

Hydrogen atom scattering from physisorbed overlayers I. Diffraction

G. Scoles, H. Jónsson, T. Ellis, 1985 .

Stability of long-lived antiskyrmions in the Mn-Pt-Sn tetragonal Heusler material

H. Jónsson, O. Tretiakov, I. Lobanov, 2020 .

A hybrid decomposition parallel implementation of the Car-Parrinello method

H. Jónsson, J. Wiggs, 1994, chem-ph/9411009.

Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer.

H. Jónsson, E. Jónsson, A. Dohn, 2019, Journal of chemical theory and computation.

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

H. Jónsson, E. Sonnenthal, E. Aradóttir, 2012 .

Reciprocal Polarizable Embedding with a Transferable H 2 O Potential Function II: Application to (H 2 O) n Clusters & Liquid Water

H. Jónsson, E. Jónsson, A. Dohn, 2019 .

Two- and three-body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphite

R. A. Aziz, G. Scoles, H. Jónsson, 1989 .

He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonances

H. Jónsson, J. Weare, 1987 .

Low energy He atom scattering from Ag(110) and Ag(111): Is there an effective two-body potential?

H. Jónsson, J. Weare, 1987 .

Hydrogen atom scattering from physisorbed overlayers: II. A different kind of resonance crossing

G. Scoles, H. Jónsson, T. Ellis, 1987 .

On the laterally averaged interaction potential between He atoms and the (0001) surface of graphite

G. Scoles, H. Jónsson, J. C. Ruiz, 1986 .

Magnetic skyrmion annihilation by quantum mechanical tunneling

H. Jónsson, I. Lobanov, V. Uzdin, 2019, New Journal of Physics.

Calculations of the onset temperature for tunneling in multispin systems

H. Jónsson, V. Uzdin, P. Bessarab, 2017 .

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states.

H. Jónsson, V. Uzdin, P. Bessarab, 2016, Faraday discussions.

Crossover temperature for quantum tunnelling in spin systems

H. Jónsson, P. Bessarab, S. Vlasov, 2016 .

Electric Field Induced Release of Guest Molecules from Clathrate Hydrates and Its Consequences for Electrochemical CO2 Conversion

H. Jónsson, Mengjie Lyu, C. Rose-Petruck, 2023, Chemical Physics.

Observation of Electric-Field-Induced Liberation of Guest Molecules from Clathrate Hydrate.

H. Jónsson, Mengjie Lyu, C. Rose-Petruck, 2021, The journal of physical chemistry letters.

Simulations of hydrogen diffusion at grain boundaries in aluminum

Andreas Pedersen, Hannes Jónsson, H. Jónsson, 2009 .

Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role?

G. Henkelman, H. Jónsson, A. Arnaldsson, 2006, The Journal of chemical physics.

Adsorption of water dimer on platinum(111): identification of the -OH···Pt hydrogen bond.

H. Jónsson, M. Kawai, L. Árnadóttir, 2014, ACS nano.

Adsorption of Water Dimer on Platinum ( 111 ) : Identi fi cation of the ! OH 3 3 3 Pt Hydrogen Bond

H. Jónsson, M. Kawai, Yousoo Kim, 2014 .

Assessing the SCAN functional for itinerant electron ferromagnets

I. A. Abrikosov, H. Jónsson, D. Gambino, 2018, Physical Review B.

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

H. Jónsson, J. Nørskov, T. Bligaard, 2012, Physical chemistry chemical physics : PCCP.

Effect of H adsorption on the magnetic properties of an Fe island on a W(110) surface

H. Jónsson, Marko M. Melander, 2019, Physical Review B.

Long time scale simulation of a grain boundary in copper

Graeme Henkelman, Andreas Pedersen, Hannes Jónsson, 2009 .

Coupled quasimonopoles in chiral magnets

H. Jónsson, S. Blügel, N. Kiselev, 2019, Physical Review B.

Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation

Hannes Jónsson, Pavel F. Bessarab, Valery M. Uzdin, 2015, Comput. Phys. Commun..

Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl Morpholine.

H. Jónsson, P. Weber, Yao Zhang, 2017, The journal of physical chemistry letters.

Ultrafast structural pathway of charge transfer in n,n,n',n'-tetramethylethylenediamine.

H. Jónsson, P. Weber, Yan Gao, 2015, The journal of physical chemistry. A.

The Ultrafast Structural Pathway of Charge Transfer in Tetramethylethylenediamine

H. Jónsson, P. Weber, Yan Gao, 2015 .

Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization

Sanghamitra Deb, Hannes Jónsson, Peter M. Weber, 2014 .

Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.

Hannes Jónsson, Andri Arnaldsson, Uwe Manthe, 2009, The journal of physical chemistry. A.

Improved initial guess for minimum energy path calculations.

Kurt Stokbro, Andreas Pedersen, Hannes Jónsson, 2014, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Systematic analysis of local atomic structure combined with 3D computer graphics

Hannes Jónsson, Daniel Faken, H. Jónsson, 1994 .

Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes

Petr Nachtigall, Kenneth D. Jordan, Hannes Jónsson, 1996 .

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).

H. Jónsson, E. Skúlason, J. Hussain, 2016, Faraday discussions.

Molecular rearrangement reactions in the gas phase triggered by electron attachment.

H. Jónsson, E. Bjarnason, O. Ingólfsson, 2013, Physical chemistry chemical physics : PCCP.

Combined experimental and theoretical study on the nature and the metastable decay pathways of the amino acid ion fragment [M-H]-.

T. Märk, S. Denifl, P. Scheier, 2007, Angewandte Chemie.

Molecular multipole moments of water molecules in ice Ih

H. Jónsson, S. Xantheas, E. Batista, 1998 .

Self-interaction corrected density functional calculations of molecular Rydberg states.

Peter M Weber, Hannes Jónsson, H. Jónsson, 2013, The Journal of chemical physics.

Calculations of Product Selectivity in Electrochemical CO2 Reduction

H. Jónsson, E. Skúlason, J. Hussain, 2018 .

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Thomas Bligaard, Hannes Jónsson, Egill Skúlason, 2010 .

Atom scattering as a quantitative surface probe: Noble-gas monolayer and bilayer adsorbed on graphite

G. Scoles, H. Jónsson, T. Ellis, 1984 .

Reversible work based quantum transition state theory

H. Jónsson, G. Mills, G. Schenter, 1994 .

Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors

G. Henkelman, H. Jónsson, B. Uberuaga, 2002 .

Atomic exchange processes in sputter deposition of Pt on Pt(111)

H. Jónsson, Marie Villarba, 1995 .

Atomistic Determination of Cross-Slip Pathway and Energetics

Hannes Jónsson, Karsten Wedel Jacobsen, Ole Bøcker Pedersen, 1997 .

Global transition path search for dislocation formation in Ge on Si(001)

Emile Maras, Oleg Trushin, Alexander Stukowski, 2016, Comput. Phys. Commun..

An embedded atom method potential for the h.c.p. metal Zr

H. Jónsson, A. Goldstein, 1995 .

Diffusion mechanisms relevant to metal crystal growth : Pt/Pt(111)

H. Jónsson, Marie Villarba, 1994 .

Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: relative stability and catalytic activity for CO oxidation.

Andreas Pedersen, Hannes Jónsson, Hui Li, 2015, Nano letters.

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure.

H. Jónsson, M. Geng, 2018, Physical chemistry chemical physics : PCCP.

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode.

H. Jónsson, J. Nørskov, T. Bligaard, 2007, Physical chemistry chemical physics : PCCP.

What determines the sticking probability of water molecules on ice?

B. D. Kay, H. Jónsson, E. Batista, 2005, Physical review letters.

Multidimensional reactive transport modeling of CO2 mineral sequestration in basalts at the Hellisheidi geothermal field, Iceland

Hannes Jónsson, Eric Sonnenthal, Edda Sif Aradóttir, 2012 .

Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular Anion.

Peter M Weber, Hannes Jónsson, H. Jónsson, 2016, The journal of physical chemistry letters.

Polymer escape from a confining potential.

H. Jónsson, T. Ala‐Nissila, T. Ikonen, 2014, The Journal of chemical physics.

Effect of Magnetic States on the Reactivity of an FCC(111) Iron Surface

H. Jónsson, K. Laasonen, Marko M. Melander, 2014 .

Geothermal model calibration using a global minimization algorithm based on finding saddle points and minima of the objective function

Andreas Pedersen, Jean-Claude Berthet, Hannes Jónsson, 2014, Comput. Geosci..

Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier.

H. Jónsson, T. Ala‐Nissila, Harri Mökkönen, 2016, The Journal of chemical physics.

Transition state theory approach to polymer escape from a one dimensional potential well.

H. Jónsson, T. Ala‐Nissila, T. Ikonen, 2015, The Journal of chemical physics.

The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)

H. Jónsson, L. Árnadóttir, E. M. Stuve, 2012 .

Silica glass structure generation for ab initio calculations using small samples of amorphous silica

Hannes Jónsson, L. René Corrales, H. Jónsson, 2005 .

Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene.

T. Jacob, H. Jónsson, E. Skúlason, 2021, Journal of chemical theory and computation.

Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results

Petr Nachtigall, Kenneth D. Jordan, Hannes Jónsson, 1995 .

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

Georg Kresse, Hannes Jónsson, L. René Corrales, 2001 .

Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution.

H. Jónsson, B. Adams, Y. Jiao, 2017, Physical chemistry chemical physics : PCCP.

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations.

Susi Lehtola, Hannes Jónsson, Martin Head-Gordon, 2016, Journal of chemical theory and computation.

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Hannes Jónsson, Peter M. Weber, Xinxin Cheng, 2016, Nature Communications.

Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates.

H. Jónsson, S. Lehtola, 2014, Journal of chemical theory and computation.

Unitary Optimization of Localized Molecular Orbitals.

Susi Lehtola, Hannes Jónsson, H. Jónsson, 2013, Journal of chemical theory and computation.

Long-timescale simulations of diffusion in molecular solids.

H. Jónsson, A. Pedersen, H. Cuppen, 2012, Physical chemistry chemical physics : PCCP.

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes.

Graeme Henkelman, Hannes Jónsson, G. Henkelman, 2003, Physical review letters.

Intra-Atomic and Local Exchange Fields in the Van der Waals Magnet CrI3

H. Jónsson, M. Kamalakar, O. Eriksson, 2022, 2201.04400.

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study.

H. Jónsson, E. Skúlason, L. Juurlink, 2013, Physical chemistry chemical physics : PCCP.

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

Susi Lehtola, Hannes Jónsson, Elvar Örn Jónsson, 2015, ICCS.

Addition to “Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt”

H. Jónsson, E. Skúlason, C. Rose-Petruck, 2018, The Journal of Physical Chemistry C.

Egill Calculations of Product Selectivity in Electrochemical CO 2 Reduction

H. Jónsson, E. Skúlason, J. Hussain, 2018 .

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts.

T. Jacob, H. Jónsson, Björn Kirchhoff, 2019, Small.

Minimum mode saddle point searches using Gaussian process regression with inverse-distance covariance function.

Aki Vehtari, H. Jónsson, O. Koistinen, 2019, Journal of Chemical Theory and Computation.

Application to Dissociative Adsorption of Hydrogen

Gregory K. Schenter, Hannes Jónsson, H. Jónsson, 1995 .

Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholine.

H. Jónsson, P. Weber, Yao Zhang, 2017, Physical chemistry chemical physics : PCCP.

Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine.

Peter M Weber, Hannes Jónsson, H. Jónsson, 2014, The Journal of chemical physics.

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following.

H. Jónsson, F. Neese, Ute Becker, 2021, Journal of chemical theory and computation.

Exploring Potential Energy Surfaces with Saddle Point Searches

H. Jónsson, V. Ásgeirsson, 2020, Handbook of Materials Modeling.

Atomic structure of β-SiC(100) surfaces: an ab initio study

Hannes Jónsson, A. P. Smith, H. Jónsson, 1995 .

Light atom scattering from adsorbates at low coverage

H. Jónsson, A. C. Levi, J. Weare, 1984 .

Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals.

Susi Lehtola, Hannes Jónsson, H. Jónsson, 2014, Journal of chemical theory and computation.

Pd diffusion on MgO(1 0 0): The role of defects and small cluster mobility

Charles T. Campbell, Graeme Henkelman, Hannes Jónsson, 2006 .

Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks I. Configurations, Energies, and Hydrogen Bonding

H. Jónsson, L. Árnadóttir, E. M. Stuve, 2010 .

Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusion

H. Jónsson, L. Árnadóttir, E. M. Stuve, 2012 .

Silicon AD-Dimer Binding on Si(100)

H. Jónsson, A. P. Smith, P. Bedrossian, 1995 .

Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2011, J. Comput. Chem..

Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale models

Hannes Jónsson, Eric L. Sonnenthal, Edda Sif Aradóttir, 2013 .

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

H. Jónsson, K. Jacobsen, K. Thygesen, 2017, Journal of chemical theory and computation.

A transferable H2O interaction potential based on a single center multipole expansion: SCME.

H. Jónsson, F. Vila, E. Batista, 2013, Physical chemistry chemical physics : PCCP.

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

H. Jónsson, A. Pedersen, L. Pizzagalli, 2017 .

Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy

H. Jónsson, T. Ala‐Nissila, É. Maras, 2015, 1507.08127.

Small Pd Clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface.

Graeme Henkelman, Hannes Jónsson, Charles T Campbell, 2005, Physical review letters.

Long-Time Scale Simulations of Tunneling-Assisted Diffusion of Hydrogen on Ice Surfaces at Low Temperature

H. Jónsson, K. T. Wikfeldt, V. Ásgeirsson, 2017 .

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

Hannes Jonsson, H. Jónsson, Simon Klupfel, 2011, 1308.6063.

Multipole moments of water molecules in clusters and ice Ih from first principles calculations

Hannes Jónsson, Sotiris S. Xantheas, Enrique R. Batista, 1999 .

Electric fields in ice and near water clusters

H. Jónsson, S. Xantheas, E. Batista, 2000 .

Nanocluster structure deduced from AC-STEM images coupled to theoretical modelling

H. Jónsson, A. Pedersen, M. V. D. Bossche, 2017 .

Instantons describing tunneling between magnetic states at finite temperature

H. Jónsson, V. Uzdin, P. Bessarab, 2017 .

Atomic structure of β-SiC( 100) surfaces: a study using the Tersoff potential

H. Jónsson, X. Hu, Hong Yan, 1994 .

Theoretical studies of atomic-scale processes relevant to crystal growth.

H. Jónsson, H Jonsson, 2000, Annual review of physical chemistry.

Atomistic modeling at experimental strain rates and timescales

H. Jónsson, Sidney Yip, B. Alling, 2017 .

Reentrant mechanism for associative desorption: H2/Pt(110)-(1×2).

H. Jónsson, E. Skúlason, S. Gudmundsdóttir, 2012, Physical review letters.

Optimization of hyperplanar transition states: Application to 2D test problems

Thomas Bligaard, Hannes Jónsson, H. Jónsson, 2005, Comput. Phys. Commun..

Dynamic-domain-decomposition parallel molecular dynamics

John Zahorjan, Hannes Jónsson, I. Ashok, 1997 .

Simulated Annealing with Coarse Graining and Distributed Computing

Andreas Pedersen, Jean-Claude Berthet, Hannes Jónsson, 2010, PARA.

Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface.

G. Henkelman, H. Jónsson, H Jónsson, 2001, Physical review letters.

Generalized path integral based quantum transition state theory

Gregory K. Schenter, Dmitrii E. Makarov, Hannes Jónsson, 1997 .

A parallel implementation of the Car-Parrinello method by orbital decomposition

Hannes Jónsson, James Wiggs, H. Jónsson, 1994 .

Absorption and Resonance Raman Study of the 2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase

H. Jónsson, K. Peterson, P. Reid, 1999 .

Potential Energy Surfaces and Rates of Spin Transitions

H. Jónsson, V. Uzdin, P. Bessarab, 2013 .

Structural variations in strained crystalline multilayers

H. Jónsson, Hong Yan, G. Kalonji, 1994 .

Duplication, Collapse, and Escape of Magnetic Skyrmions Revealed Using a Systematic Saddle Point Search Method.

Stefan Blügel, Hannes Jónsson, H. Jónsson, 2018, Physical review letters.

Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction

Hannes Jónsson, Elvar Örn Jónsson, H. Jónsson, 2015 .

Catalytic Activity of Pt Nano-Particles for H2 Formation

H. Jónsson, E. Skúlason, J. Hussain, 2014, Topics in Catalysis.

Competing HCOOH and CO Pathways in CO2 Electroreduction at Copper Electrodes: Calculations of Voltage-Dependent Activation Energy

H. Jónsson, C. Rose-Petruck, M. Van den Bossche, 2021, The Journal of Physical Chemistry C.

Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion.

H. Jónsson, E. Jónsson, A. Dohn, 2022, The journal of physical chemistry. B.

Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversals.

H. Jónsson, A. Ivanov, V. Uzdin, 2017, Nanoscale.

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry.

H. Jónsson, T. Vegge, Juan María García Lastra, 2019, Journal of chemical theory and computation.

Characterization of exciton self-trapping in amorphous silica

H. Jónsson, L. Corrales, R. Ginhoven, 2006 .

Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations.

H. Jónsson, E. Skúlason, M. Koper, 2019, Physical chemistry chemical physics : PCCP.

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied.

H. Jónsson, A. Ivanov, E. Jónsson, 2021, The journal of physical chemistry letters.

Inverse pressure-induced Mott transition in TiPO4

H. Jónsson, L. Dubrovinsky, I. Abrikosov, 2019, Physical Review B.

Atomic and electronic structures of a vacancy in amorphous silicon

H. Jónsson, A. Pedersen, L. Pizzagalli, 2019, Physical Review B.

Mechanism of Interlayer Transport on a Growing Au(111) Surface: 2D vs. 3D Growth

H. Jónsson, Abid Ali, 2022, Surfaces and Interfaces.

Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.

H. Jónsson, S. Sigurdsson, O. Ingólfsson, 2011, Physical chemistry chemical physics : PCCP.

Structure and Properties of Strained Crystalline Multilayers

H. Jónsson, Hong Yan, G. Kalonji, 1994 .

On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer.

H. Jónsson, G. Levi, E. Biasin, 2019, Physical chemistry chemical physics : PCCP.

Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001)

H. Jónsson, T. Ala‐Nissila, É. Maras, 2017, Scientific Reports.

Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems.

Mills, H. Jónsson, G. Mills, 1994, Physical review letters.

Elastic sheet method for identifying atoms in molecules

H. Jónsson, B. Uberuaga, E. Batista, 1999 .

Diffusion and Island formation on the ice Ih basal plane surface

H. Jónsson, E. Batista, 2001 .

Structural changes accompanying densification of random hard-sphere packings.

Clarke, H. Jónsson, Jónsson, 1993, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

Parallel short-range molecular dynamics using the Ādhāra runtime system

John Zahorjan, Hannes Jónsson, I. Ashok, 1997 .

Icosahedral ordering in the Lennard-Jones liquid and glass.

H. C. Andersen, H. Jónsson, Andersen, 1988, Physical review letters.

Lifetime of racetrack skyrmions

H. Jónsson, A. Delin, L. Bergqvist, 2017, 1706.07173.

Size and shape dependence of thermal spin transitions in nanoislands.

H. Jónsson, V. Uzdin, P. Bessarab, 2013, Physical review letters.

Harmonic transition-state theory of thermal spin transitions

H. Jónsson, V. Uzdin, P. Bessarab, 2012 .

Stability of magnetic skyrmions: Systematic calculations of the effect of size from nanometer scale to microns

H. Jónsson, I. Lobanov, M. N. Potkina, 2023, Physical Review B.

Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes.

G. Henkelman, H. Jónsson, Wenjie Tang, 2012, The Journal of chemical physics.

Path Optimization with Application to Tunneling

Hannes Jónsson, Andri Arnaldsson, Dóróthea M. Einarsdóttir, 2010, PARA.

Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: relative stability and catalytic activity for CO oxidation.

H. Jónsson, A. Pedersen, Lei Li, 2015, Nano letters.

Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates.

H. Jónsson, S. Lehtola, 2014, Journal of chemical theory and computation.

New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials

H. Jónsson, Jörg Meyer, E. Jónsson, 2022, The journal of physical chemistry letters.

A transferable H2O interaction potential based on a single center multipole expansion: SCME.

H. Jónsson, F. Vila, E. Batista, 2013, Physical chemistry chemical physics : PCCP.

Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water.

H. Jónsson, E. Jónsson, A. Dohn, 2019, Journal of chemical theory and computation.

Molecular reordering processes on ice (0001) surfaces from long timescale simulations.

H. Jónsson, A. Pedersen, K. T. Wikfeldt, 2014, The Journal of chemical physics.

Structure and molecular properties of adsorbates at low coverage: Light-atom scattering from adsorbed Xe and CO

H. Jónsson, A. C. Levi, J. Weare, 1984 .

Skyrmions in antiferromagnets: Thermal stability and the effect of external field and impurities

H. Jónsson, I. Lobanov, V. Uzdin, 2020 .

Truncated minimum energy path method for finding first order saddle points

H. Jónsson, I. Lobanov, V. Uzdin, 2017 .

Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and Applications

Arthur F. Voter, Graeme Henkelman, Normand Mousseau, 2018, Handbook of Materials Modeling.

COMPUTATIONAL STUDIES OF SELF-TRAPPED EXCITONS IN SILICA

H. Jónsson, L. Corrales, Jakyoung Song, 2000 .

Efficient Sampling of Saddle Points with the Minimum-Mode Following Method

Sigurdur F. Hafstein, Andreas Pedersen, Hannes Jónsson, 2011, SIAM J. Sci. Comput..

Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal

H. Jónsson, A. Pedersen, L. Pizzagalli, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

H. Jónsson, L. Pizzagalli, P. Beauchamp, 2008 .

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals.

Susi Lehtola, Hannes Jónsson, H. Jónsson, 2015, Journal of Chemical Theory and Computation.