国家/地区 China（3）
关键词 DFT（10）
出版物 COMPUTATIONAL MATERIALS SCIENCE（10）
出版时间 2017（2） 2021（2） 2023（2）
机构
作者

Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges

COMPUTATIONAL MATERIALS SCIENCE

RESTUCCIA P, FERRARIO M, RIGHI MC

Theoretical exploration of the half-metallicity of graphene nanoribbons/boron nitride bilayer system

COMPUTATIONAL MATERIALS SCIENCE

WU H, CHEN GH, YU YP, WU D, WANG Q

First principles study of the physisorption of hydrogen molecule on graphene and carbon nanotube surfaces adhered by Pt atom

COMPUTATIONAL MATERIALS SCIENCE

LAM PT, DUNG PV, SUGIYAMA A, DUC ND, SHIMODA T, FUJIWARA A, CHI DH

Synergistic effect of nitrogen and sulfur co-doped graphene as efficient metal-free counter electrode for dye-sensitized solar cells: A first principle study

COMPUTATIONAL MATERIALS SCIENCE

LIU Y, WANG YX, ZHENG XN, WANG Y

Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structural properties, and reactivity

COMPUTATIONAL MATERIALS SCIENCE

PETRUSHENKO IK, PETRUSHENKO KB

H2S adsorption on graphene in the presence of sulfur: A density functional theory study

COMPUTATIONAL MATERIALS SCIENCE

FAYE O, RAJ A, MITTAL V, BEYE AC

Current transmission pathways in potassium intercalated graphene *

COMPUTATIONAL MATERIALS SCIENCE

ZHANG J, FAHRENTHOLD EP

Assessment of approaches for dispersive forces employing semihydrogenated graphene as a case study

COMPUTATIONAL MATERIALS SCIENCE

BIROWSKA M, MARCHWIANY ME, DRAXL C, MAJEWSKI JA

Manipulate the interfacial friction of chi(3)-borophene on graphene heterojunction via rotation

COMPUTATIONAL MATERIALS SCIENCE

XU QS, GAO L, LI R

Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: A potential replacement for graphene in future nanoelectronics

COMPUTATIONAL MATERIALS SCIENCE

ULLAH S, DENIS PA, MENEZES MG, SATO F