国家/地区 China（6）
关键词 AB INITIO MOLECULAR DYNAMIC（12）
出版物 APPLIED SURFACE SCI.（3） CARBON（2）
出版时间 2021（5） 2022（2）
机构
作者 JOLY L（2） LIU NG（2） TOCCI G（2） WANG DY（2）

Selective adsorption of organic dyes on graphene oxide: Theoretical and experimental analysis

APPLIED SURFACE SCIENCE

MOLLA A, LI YY, MANDAL B, KANG SG, HUR SH, CHUNG JS

Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures

NANO LETTERS

TOCCI G, JOLY L, MICHAELIDES A

Dissociative adsorption of H-2 molecules on steric graphene surface: Ab initio MD study based on DFT

COMPUTATIONAL THEORETICAL CHEMISTRY

DOI K, ONISHI I, KAWANO S

Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene: Evolution of magnetic alignment

CARBON

NGUYENTRUONG HT, LE HM, KAWAZOE Y, NGUYENMANH D

Understanding the relationship between the geometrical structure of interfacial water and operating voltage window in graphene and nitrogen-doped graphene-based supercapacitors

CARBON

ZHANG YF, HUANG H, NING XW, LI CW, FAN Z, PAN LJ

Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface

CHINESE JOURNAL OF CHEMICAL PHYSICS

LIU HD, LIU NG, WANG DY, REN JF

Absence of spillover of hydrogen adsorbed on small palladium clusters anchored to graphene vacancies

APPLIED SURFACE SCIENCE

GRANJADELRIO A, ALDUCIN M, JUARISTI JI, LOPEZ MJ, ALONSO JA

Motion behavior of graphene sheets and friction characteristics between the interfaces of silicon-based materials

ACTA PHYSICA SINICA

LU HL, DUAN FL

Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description

ACS NANO

JOLY L, MEISSNER RH, IANNUZZI M, TOCCI G

Enhancement of CO adsorption energy on defective graphene-supported Cu13 cluster and prediction with an induction energy model

APPLIED SURFACE SCIENCE

GAO DL, RAO SY, LI YR, LIU NG, WANG DY