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- 2018
- Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
- Protein-water interactions studied by molecular dynamics simulations
- Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
- Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations
- Semiempirical breakdown curves of C2N(+) and C3N(+) molecules; application to products branching ratios predictions of physical and chemical processes involving these adducts
- Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
- Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
- A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
- Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
- Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime