Yao He

发表

Fracture, water dissociation, and proton conduction in SiO2 nanochains.

E. Deumens, J. Torras, S. Trickey, 2007, The Journal of chemical physics.

The atomic size effect on hybrid inorganic–organic perovskite CH3NH3BI3 (B = Pb, Sn) from first-principles study

Yang Huang, C. Cao, Yao He, 2017 .

Electronegativity explanation on the efficiency-enhancing mechanism of the hybrid inorganic-organic perovskite ABX 3 from first-principles study

Yang Huang, Tai Ma, C. Cao, 2016 .

Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

Yang Huang, C. Cao, Yao He, 2016, Scientific Reports.

Tuning the electronic properties of bilayer group-IV monochalcogenides by stacking order, strain and an electric field: a computational study.

Yang Huang, C. Cao, Yao He, 2017, Physical chemistry chemical physics : PCCP.

Strain and electric field tunable electronic structure of buckled bismuthene

Yang Huang, C. Cao, Yao He, 2017 .

Impact of lattice distortion and electron doping on α-MoO3 electronic structure

Zhenghong Lu, C. Cao, Yao He, 2014, Scientific Reports.

Intraband Lifshitz transition and Stoner ferromagnetism in Janus PA2As ( A=Si,Ge,Sn , and Pb) monolayers

C. Cao, Yao He, Ming-yang Liu, 2021, Physical Review B.

Strain-tunable electronic and optical properties of novel anisotropic green phosphorene: a first-principles study

C. Cao, Yao He, Ming-yang Liu, 2019, Nanotechnology.

First-principle calculations of lithium adsorption and diffusion on titanium-based monolayers

Lixian Sun, H. Chu, Y. Zou, 2020 .

PUPIL: A systematic approach to software integration in multi-scale simulations

H.-P. Cheng, Yao He, Erik Deumens, 2007, Comput. Phys. Commun..

The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction

C. Cao, Yao He, Ming-yang Liu, 2021 .

From cluster to bulk: size dependent energetics of silica and silica-water interaction.

C. Cao, Yao He, Hai-Ping Cheng, 2005, The Journal of chemical physics.

Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations

Yao He, Hai-Ping Cheng, Yali Liu, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Quantum, classical, and multi-scale simulation of silica–water interaction: molecules, clusters, and extended systems

K. Muralidharan, M. Du, C. Cao, 2006 .

Effects of strain and defects on the electron conductance of metallic carbon nanotubes

C. Cao, Chun Zhang, Yao He, 2007 .

The electronic structure of graphene tuned by hexagonal boron nitrogen layers: Semimetal–semiconductor transition

Tai Ma, C. Cao, Yao He, 2016 .

The origin of the high work function of chlorinated indium tin oxide

Zhenghong Lu, C. Cao, Yao He, 2013 .

Tuning Rashba effect, band inversion, and spin-charge conversion of Janus XSn2Y monolayers via an external field

C. Cao, Yao He, Ming-yang Liu, 2021 .

A first-principles study of transition metal doped arsenene

Yang Huang, C. Cao, Yao He, 2016 .

Predictive first-principles simulations of strain-induced phenomena at water-silica nanotube interfaces.

S. Trickey, C. Cao, Yao He, 2008, The Journal of chemical physics.

Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study

C. Cao, Yao He, Ming-yang Liu, 2019, RSC advances.

Engineering the electronic structure and optical properties of monolayer 1T-HfX2 using strain and electric field: A first principles study

C. Cao, Yao He, Ming-yang Liu, 2019, Physica E: Low-dimensional Systems and Nanostructures.

Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

Yang Huang, C. Cao, Yao He, 2018, Nanotechnology.

Emerging various electronic and magnetic properties of silicene by light rare-earth metal substituted doping

C. Cao, Yao He, Ming-yang Liu, 2020 .

Topological phase transition and tunable electronic properties of hydrogenated bismuthene: from single-layer to double-layer

C. Cao, Yao He, Ming-yang Liu, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Current-voltage characteristics through a single light-sensitive molecule

Mark A. Ratner, Yongqiang Xue, Xiaoguang Zhang, 2006 .

Topologically nontrivial phase and tunable Rashba effect in half-oxidized bismuthene.

C. Cao, Yao He, Ming-yang Liu, 2019, Physical chemistry chemical physics : PCCP.

Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors

Luis A. Agapito, A. Rinzler, A. Kemper, 2009 .

Strain-dependent optical properties of the novel monolayer group-IV dichalcogenides SiS2 semiconductor: a first-principles study

C. Cao, Yao He, Ming-yang Liu, 2021, Nanotechnology.

M. Kindermann, C. Cao, Yao He, 2016 .

The electronic properties of impurities (N, C, F, Cl, and S) in Ag3PO4: A hybrid functional method study

Y. Huang, Tai Ma, C. Cao, 2015, Scientific Reports.

The effect of changing stacking patterns on electronic and optical properties of black phosphorus by strain:A computational study

C. Cao, Yao He, Ming-yang Liu, 2020 .

Optical anisotropy and strain tunable optical, electronic and structural properties in monolayer GeP: A computational study

C. Cao, Yao He, Qing-Yuan Chen, 2019, Physica E: Low-dimensional Systems and Nanostructures.

Realization of versatile electronic, magnetic properties and new topological phases in hydrogenated bismuthene

C. Cao, Yao He, Ming-yang Liu, 2019, Electronic Structure.

Cadmium and lithium doping in silver orthophosphate: An ab initio study

Y. Huang, Tai Ma, C. Cao, 2016, Scientific Reports.

Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation

B. Zhao, Kai Xiong, Yao He, 2022, Nanomaterials.