Area of research
Atomic and Molecular Physics, and Optics · Materials Chemistry
Research interest
Research interests include Hydrogen bond, Computer science, Chemistry, Chemical physics, Liquid water, and Molecular dynamics.
The CP2K Program Package Made Simple
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water
On the role of interfacial hydrogen bonds in “on-water” catalysis
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure