47 citations · 63 across the 4 of their papers we have counts for
5 papers
On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis
Björn Kirchhoff, Elvar Örn Jónsson, Timo Jacob +1
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calc…
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson +2
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between st…
Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied
Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson +1
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are o…
Electonic transport properties of nitrate-doped carbon nanotube networks
T. Ketolainen, V. Havu, E. Ö. Jónsson +1
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO m…
Theory and applications of generalized Pipek--Mezey Wannier functions
Elvar Ö. Jónsson, Susi Lehtola, Martti Puska +1
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an…