国家/地区 China（3） Spain（2） Taiwan（2）
关键词 GRAPHENE（12）
出版物 JOURNAL OF COMPUTATIONAL CHEMISTRY（12）
出版时间 2015（2） 2018（2）
机构 NATL TAIWAN .（2）
作者 DAMTE JY（2） JIANG JC（2） LIN PJ（2） YEH CH（2）
ZHU ZJ（2）

B, N-co-Doped Graphene-Supported Ir and Pt Clusters for Methane Activation and C-C coupling: A Density Functional Theory Study

JOURNAL OF COMPUTATIONAL CHEMISTRY

DAMTE JY, ZHU ZJ, LIN PJ, YEH CH, JIANG JC

B, N-co-doped graphene-supported Ir and Pt clusters for methane activation and CC coupling: A density functional theory study

JOURNAL OF COMPUTATIONAL CHEMISTRY

DAMTE JY, ZHU ZJ, LIN PJ, YEH CH, JIANG JC

Theoretical study of methane adsorption and CH bond activation over Fe-embedded graphene: Effect of external electric field

JOURNAL OF COMPUTATIONAL CHEMISTRY

KETRAT S, MAIHOM T, TREESUKUL P, BOEKFA B, LIMTRAKUL J

Combined Molecular and Periodic DFT Analysis of the Adsorption of Co Macrocycles on Graphene

JOURNAL OF COMPUTATIONAL CHEMISTRY

CALBOREAN A, MORARI C, MALDIVI P

Noncovalent Interactions between Cisplatin and Graphene Prototypes

JOURNAL OF COMPUTATIONAL CHEMISTRY

CUEVASFLORES MD, GARCIAREVILLA MA, BARTOLOMEI M

Benchmarking Dispersion and Geometrical Counterpoise Corrections for Cost-Effective Large-Scale DFT Calculations of Water Adsorption on Graphene

JOURNAL OF COMPUTATIONAL CHEMISTRY

LORENZ M, CIVALLERI B, MASCHIO L, SGROI M, PULLINI D

Unexpectedly strong anion-p interactions on the graphene flakes

JOURNAL OF COMPUTATIONAL CHEMISTRY

SHI GS, DING YH, FANG HP

Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory

JOURNAL OF COMPUTATIONAL CHEMISTRY

KIM WY, KIM KS

From Small Fullerenes to the Graphene Limit: A Harmonic Force-Field Method for Fullerenes and a Comparison to Density Functional Calculations for Goldberg-Coxeter Fullerenes up to C-980

JOURNAL OF COMPUTATIONAL CHEMISTRY

WIRZ LN, TONNER R, HERMANN A, SURE R, SCHWERDTFEGER P

Benchmark calculations of the adsorption of aromatic molecules on graphene

JOURNAL OF COMPUTATIONAL CHEMISTRY

WANG WZ, SUN T, ZHANG Y, WANG YB