EOJ Research Group
EOJ Research Group
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Hannes Jónsson
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Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion
On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set
Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied
Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water
Theory and Applications of Generalized Pipek--Mezey Wannier Functions
Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.
Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer
Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form
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