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Elvar Ö. Jónsson

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
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
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
Theory and Applications of Generalized Pipek--Mezey Wannier Functions
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators

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