国家/地区 China（6） Iran（6） Brazil（4） Mexico（3）
关键词 GRAPHENE（10） DFT（5） ADSORPTION（3）
DENSITY FUNCTIONAL .（3） MOLECULAR DYNAMICS .（3） ADSORPTION ENERGY（2）
DEFECT（2）
出版物 JOURNAL OF MOLECULAR MODELING（21）
出版时间 2019（21）
机构 KUNMING UNIV.（3） UNIV BRASILI.（3） YAZD PAYAME .（2）
作者 NING P（3） SUN X（3） KAZEMPOUR A（2） LI K（2）
LI Y（2） RIBEIRO LA（2） SILVA GME（2） SONG X（2）

DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

JOURNAL OF MOLECULAR MODELING

LI Y, LI K, SUN X, SONG X, SUN HY, NING P

Theoretical study on simultaneous removal of SO2, NO, and Hg-0 over graphene: competitive adsorption and adsorption type change

JOURNAL OF MOLECULAR MODELING

ZHAO XM, LI K, NING P, WANG C, SUN X, MA YX, SONG X, JIA LJ, HAO XG

Conformational switching of CO on graphene: the role of electric fields

JOURNAL OF MOLECULAR MODELING

ZAREI F, KAZEMPOUR A, BEHJATMANESHARDAKANI R

Density functional theory study of pi-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface

JOURNAL OF MOLECULAR MODELING

DE MORAES EE, TONEL MZ, FAGAN SB, BARBOSA MC

Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study

JOURNAL OF MOLECULAR MODELING

SANTOSH R, KUMAR V

Modeling water purification by an aquaporin-inspired graphene-based nano-channel

JOURNAL OF MOLECULAR MODELING

LOHRASEBI A, KOSLOWSKI T

Defect-driven rotating system based on a double-walled carbon nanotube and graphene

JOURNAL OF MOLECULAR MODELING

LIN XT, HAN Q

Stability conditions of armchair graphene nanoribbon bipolarons

JOURNAL OF MOLECULAR MODELING

ABREU AVP, RIBEIRO LA, SILVA GG, PEREIRA ML, ENDERS BG, FONSECA ALA, SILVA GME

Defective graphene domains in boron nitride sheets

JOURNAL OF MOLECULAR MODELING

DOS SANTOS RM, SANTOS RB, NETO BGE, SILVA GME, RIBEIRO LA

MD simulation of methane adsorption properties on pillared graphene bubble models

JOURNAL OF MOLECULAR MODELING

JIANG H, CHENG XL