JCTC 12, 201 (2016)
Real-time propagation via time-dependent density-functional plus Hubbard U potential for electron-atom coupled dynamics involving charge transfer
JPCL 6, 5094 (2015)
Selective Tuning of a Particular Chemical Reaction on Surfaces Through Electrical Resonance: An Ab Initio Molecular Dynamics Study
Carbon 93, 421 (2015)
First-principles investigation of wet-chemical routes for the hydrogenation of graphene
Carbon 66, 39 (2014)
Negatively curved carbon as the anode for lithium ion batteries
ACS Catalysis 4, 4074 (2014)
Ab Initio Study of Thin Oxide−Metal Overlayers as an Inverse Catalytic System for Dioxygen Reduction and Enhanced CO Tolerance

Welcome to the homepage of Computational materials and electronic structure laboratory !