551 citations · 889 across the 7 of their papers we have counts for
7 papers
Mass-density and Phonon-frequency Relaxation Dynamics of Water and Ice at Cooling
Chang Q. Sun
Coulomb repulsion between the bonding electron pair in the H-O covalent bond (denoted by "-") and the nonbonding electron pair of O (":") and the specific-heat disparity between th…
First principles molecular dynamics study of filled ice hydrogen hydrate
Jingyun Zhang, Jer-Lai Kuo, Toshiaki Iitaka
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It…
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai +2
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure…
Hydrogen bond relaxation dynamics and the associated vibronic and volumetric anomalies of H2O upon frozen
Xi Zhang, Xiaojian Fu, Yu Wen +4
A combination of the extended Ice Rule of Pauling, Raman spectroscopy, and molecular dynamics calculations has enabled us to clarify the bonding origin of the anomalous volume expa…
Interaction between graphene and SiO2 surface
X. F. Fan, W. T. Zheng, Z. X. Shen +1
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on α-quartz and crist…
Modified graphene with small BN domain: an effective method for band gap opening
X. F. Fan, Jer-lai Kuo, Z. X. Shen
BN domains are easy to form in the basal plane of graphene due to phase separation. With first-principles DFT calculations, it is demonstrated theoretically that the band gap of gr…