2 papers
physics.chem-ph2019
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…
physics.chem-ph2017
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Geng Dong, Ulf Ryde, Hans Jørgen Aa. Jensen +1
The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfigur…