Hannes Jónsson

University of Iceland — IS

Physics and Astronomy · Physical Sciences

65h-index78.7kcitations398works7.02yr avg
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Research Topics

Advanced Chemical Physics Studies(146), Spectroscopy and Quantum Chemical Studies(66), Machine Learning in Materials Science(41), Electrocatalysts for Energy Conversion(36), nanoparticles nucleation surface interactions(36)

Publications398 total

Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
NCCR MARVEL·2026Open Access
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
NCCR MARVEL·2026Open Access
Reorienting off-path Nudged Elastic Bands (RONEB) via Minimum Mode Following
arXiv (Cornell University)·2026Open Access
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
arXiv (Cornell University)·2026Open Access
Tuning Molecular Motors with <i>tert</i> -Butyl and Fluorinated <i>tert</i> -Butyl Groups
The Journal of Physical Chemistry A·2025
Natural-Orbital-Based Neural Network Configuration Interaction
arXiv (Cornell University)·2025Open Access
The Effect of Chlorine Substitution on Rotational Speed and Light Absorption of Second Generation Molecular Motors
arXiv (Cornell University)·2025Open Access
Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches
arXiv (Cornell University)·2025Open Access
Identification of mechanisms of magnetic transitions using an efficient method for converging on first-order saddle points
Physical review. B./Physical review. B·2025· 1 citedOpen Access
Coexisting mechanisms of thermally driven magnetization reversal in shakti spin ice systems
Physical Review Research·2025Open Access
Time Reversible Integration of the Landau-Lifshitz-Gilbert Equation
arXiv (Cornell University)·2025Open Access
Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
ChemCatChem·2025Open Access
Dimerization of Ag adatoms on Si(100) at surprisingly low temperature due to adatom migration on top of Si-dimer rows
arXiv (Cornell University)·2025Open Access
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
arXiv (Cornell University)·2025Open Access
Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
The Journal of Physical Chemistry Letters·2025· 1 cited
Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine Substitution
The Journal of Physical Chemistry Letters·2025· 3 cited
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Journal of Chemical Theory and Computation·2025· 3 cited
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
The Journal of Chemical Physics·2025Open Access
Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
SSRN Electronic Journal·2025Open Access
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Frequent Co-authors

Graeme Henkelman(10), Jens K. Nørskov(7), Jan Rossmeisl(7), Thomas Bligaard(7), Egill Skúlason(7), Andri Arnaldsson(4), V. M. Uzdin(4), G.A. Mills(3), Karsten W. Jacobsen(3), Sigríður Guðmundsdóttir(3), G. S. Karlberg(3), Geert–Jan Kroes(3), Pavel F. Bessarab(3), Gregory K. Schenter(2), Vladimir Tripković(2), Mårten E. Björketun(2), R. A. Olsen(2), Søren Smidstrup(2), Andreas Pedersen(2), Kurt Stokbro(2)