Jiayu Dai

Adsorption of molecular oxygen on doped graphene: atomic, electronic and magnetic properties

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density-functional theory in order to clarify if

Modulating the electronic and magnetic structures of P-doped graphene by molecule doping

{\text{O}}_{2}

Structure and vibrational spectra of small water clusters from first principles simulations

can change the possibility of using doped graphene for gas sensors, electronic, and spintronic devices.

Large-scale efficient Langevin dynamics, and why it works

{\text{O}}_{2}

Changes of structure and dipole moment of water with temperature and pressure: A first principles study

is physisorbed on B-, and N-doped graphene with small adsorption energy and long distance from the graphene plane, indicating the oxidation will not happen; chemisorption is observed on Al-, Si-, P-, Cr- and Mn-doped graphene. The local curvature caused by the large bond length of X-C (X represents the dopants) relative to C-C bond plays a very important role in this chemisorption. The chemisorption of

Structure, equation of state, diffusion and viscosity of warm dense Fe under the conditions of a giant planet core

{\text{O}}_{2}

Dynamic ionic clusters with flowing electron bubbles from warm to hot dense iron along the Hugoniot curve.

induces dramatic changes of electronic structures and localized spin polarization of doped graphene, and in particular, chemisorption of

QUANTUM LANGEVIN MOLECULAR DYNAMIC DETERMINATION OF THE SOLAR-INTERIOR EQUATION OF STATE

{\text{O}}_{2}

Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice

on Cr-doped graphene is antiferromagnetic. The analysis of electronic density of states shows the contribution of the hybridization between O and dopants is mainly from the

Nuclear quantum dynamics in dense hydrogen

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