国家/地区 India（4）
关键词 GRAPHENE（4） DFT（3） ADSORPTION（2）
DENSITY FUNCTIONAL .（2）
出版物 COMPUTATIONAL THEORETICAL CHEMISTRY（10）
出版时间 2018（10）
机构
作者

DFT study on the adsorption of p-nitrophenol over vacancy and Pt-doped graphene sheets

COMPUTATIONAL THEORETICAL CHEMISTRY

MANDEEP, SHARMA L, KAKKAR R

Theoretical study on electronic properties of curved graphene quantum dots

COMPUTATIONAL THEORETICAL CHEMISTRY

PATTARAPONGDILOK N, PARASUK V

Electronic structure of isomeric graphene nanoflakes

COMPUTATIONAL THEORETICAL CHEMISTRY

DE LA GARZA CGV, GARCIA GL, OLMEDO EM, PENA ER, FOMINE S

Effect of side chain edge functionalization in pristine and defected graphene-DFT study

COMPUTATIONAL THEORETICAL CHEMISTRY

ANITHAA VS, VIJAYAKUMAR S

Binding of phenolic model compounds with noble metal doped graphene sheets

COMPUTATIONAL THEORETICAL CHEMISTRY

VERMA AM, AGRAWAL K, KISHORE N

Graphene induced molecular flattening of meso-5,10,15,20-tetraphenyl porphyrin: DFT calculations and molecular dynamics simulations

COMPUTATIONAL THEORETICAL CHEMISTRY

KARACHEVTSEV VA, STEPANIAN SG, KARACHEVTSEV MV, ADAMOWICZ L

Novel nitrogen-doped Au-embedded graphene single-atom catalysts for acetylene hydrochlorination: A density functional theory study

COMPUTATIONAL THEORETICAL CHEMISTRY

GONG WQ, ZHAO F, KANG LH

Effect of dopants and defect in graphene nanoribbons on dehydrogenation of MXH4, where M = Na, Li and X = Al, B

COMPUTATIONAL THEORETICAL CHEMISTRY

MEENAKSHI, KUMAR S, JEET K, SHARMA H

A DFT study on the catalytic ability of aluminum doped graphene for the initial steps of the conversion of methanol to gasoline

COMPUTATIONAL THEORETICAL CHEMISTRY

SHAHABI D, TAVAKOL H

Adsorption properties of graphene towards the ephedrine - A frequently used molecule in sport

COMPUTATIONAL THEORETICAL CHEMISTRY

ARMAKOVIC S, ARMAKOVIC SJ, TOMIC BT, PILLAI RR, PANICKER CY