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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
- Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
- Semiempirical breakdown curves of C2N(+) and C3N(+) molecules; application to products branching ratios predictions of physical and chemical processes involving these adducts
- 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
- A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
- Multiconfigurational short-range density-functional theory for open-shell systems
- Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
- Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase