most citedElectronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

110 citations · 148 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2019★ 38 cited

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

Marius Kadek, Michal Repisky, Kenneth Ruud

We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-cen…

physics.chem-ph2011★ 110 cited

Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

Karina Kornobis, Neeraj Kumar, Bryan M. Wong +5

Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl).…