国家/地区 India（2）
关键词 DFT（7）
出版物 JOURNAL OF MOLECULAR STRUCTURE（7）
出版时间 2019（2） 2020（2） 2022（2）
机构
作者

Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex

JOURNAL OF MOLECULAR STRUCTURE

ALOTAIBI JS, ALMUQRIN AH, MARY YS, MARY YS

Structural, magnetic and electronic properties of copper-phthalocyanine (CuPc) adsorbed on graphene: Ab initio studies

JOURNAL OF MOLECULAR STRUCTURE

MATOKONGOUMA JF, MALONDABOUNGOU BR, RAJI AT, MOUSSOUNDA PS, M PASSIMABIALA B

Computational studies of anti-cancer drug mediated by graphene and reaction mechanism of drug generated alkyl radical with guanine

JOURNAL OF MOLECULAR STRUCTURE

BEGUM SS, GOUR NK, SONAVANE U, RAY SK, DEKA RC

DFT study on adsorbing and detecting possibility of cyanogen chloride by pristine, B, Al, Ga, Si and Ge doped graphene

JOURNAL OF MOLECULAR STRUCTURE

ROUHANI M

Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets

JOURNAL OF MOLECULAR STRUCTURE

KAEWRUKSA B, RUANGPORNVISUTI V

Imidazole functionalized graphene and carbon nanotubes for CO2 detection

JOURNAL OF MOLECULAR STRUCTURE

BENSIFIA M, BOUANIS F, LEONARD C

Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

JOURNAL OF MOLECULAR STRUCTURE

AKRAM W, NADEEM E, AYUB K, IQBAL J, ALBURIAHI MS, ALOMAIRY S, KATUBI KM, IBRAHEEM AA