Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states Read more about Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes Read more about Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules Read more about Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF Read more about Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF
Is Disrupted Nucleotide-Substrate Cooperativity a Common Trait for Cushing's Syndrome Driving Mutations of Protein Kinase A? Read more about Is Disrupted Nucleotide-Substrate Cooperativity a Common Trait for Cushing's Syndrome Driving Mutations of Protein Kinase A?
Activation mechanism of Drosophila cryptochrome through an allosteric switch Read more about Activation mechanism of Drosophila cryptochrome through an allosteric switch
Conserved Conformational Hierarchy across Functionally Divergent Glycosyltransferases of the GT-B Structural Superfamily as Determined from Microsecond Molecular Dynamics Read more about Conserved Conformational Hierarchy across Functionally Divergent Glycosyltransferases of the GT-B Structural Superfamily as Determined from Microsecond Molecular Dynamics
Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations Read more about Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations
Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water Read more about Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water
Block-Localized Excitation for Excimer Complex and Diabatic Coupling Read more about Block-Localized Excitation for Excimer Complex and Diabatic Coupling