1 citations · 1 across the 4 of their papers we have counts for
4 papers
Electric field gradient in accurate quantum chemical calculations
Andrei Derevianko, U. C. Perera, Marek Krośnicki +3
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and Mössbaue…
An Embedding Cluster Approach for Accurate Electronic Structure Calculations of (229)Th:CaF2
Kamil Nalikowski, Valera Veryazov, Kjeld Beeks +2
Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals.…
A comprehensive exploration of structural and electronic properties of Molybdenum clusters
Yao Wei, Lev Kantorovich
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies den…
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes?
Ernst D. Larsson, Geng Dong, Valera Veryazov +2
The lytic polysaccharide monooxygenase (LPMO) enzymes boost polysaccharide depolymerization through oxidative chemistry, which has fueled the hope for more energy-efficient product…