国家/地区 India（14）
关键词 DFT（14）
出版物 INTERNATIONAL JOURN.（2） JOURNAL OF MOLECULA.（2） JOURNAL OF NANOPART.（2）
出版时间 2020（14）
机构 FATIMA MATA .（4） UNIV DELHI（4） BHARATHIAR U.（3）
作者 ALOTAIBI JS（4） KAKKAR R（4） MANDEEP（4） MARY YS（4）
ALMUQRIN AH（3） JOGENDER（3） AKILAN R（2） KAYA S（2）
MOHANAPRIYA .（2） SHANKAR R（2） SRIVASTAVA A（2） VINNARASI S（2）

A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe-4-decorated graphene

JOURNAL OF MOLECULAR GRAPHICS MODELLING

JOGENDER, BADHANI B, MANDEEP, KAKKAR R

Emergence of magnetic behavior in AB-stacked bilayer graphene via Fe-doping

VACUUM

SINGLA R, THAKUR J, RANI P, KUMAR S, HACKETT TA, KASHYAP MK

Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene

JOURNAL OF MOLECULAR LIQUIDS

ALOTAIBI JS, MARY YS, MARY YS, KAYA S, ERKAN S

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

Recent Advances on Graphene-Based Gas Sensors

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A

JOGENDER, MANDEEP, KAKKAR R

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

JOURNAL OF MOLECULAR MODELING

ALOTAIBI JS, ALMUQRIN AH, MARY YS, MARY YS, VAN ALSENOY C

A DFT-D2 study on Mo4-xCox(x=0-3) cluster-decorated graphene and the adsorption of SO2F2 and SOF2 on Mo-4-decorated graphene

JOURNAL OF NANOPARTICLE RESEARCH

JOGENDER, MANDEEP, KAKKAR R

Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene

JOURNAL OF MOLECULAR MODELING

ALMUQRIN AH, ALOTAIBI JS, MARY YS, THOMAS R, KAYA S, ISIN DO

Adsorption of H(2)molecules on B/N-doped defected graphene sheets-a DFT study

STRUCTURAL CHEMISTRY

AKILAN R, VINNARASI S, MOHANAPRIYA S, SHANKAR R

Graphene oxide supported Pd-Fe nanohybrid as an efficient electrocatalyst for proton exchange membrane fuel cells

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DHALI S, KARAKOTI M, PANDEY S, SANTHIBHUSHAN B, VERMA RK, SRIVASTAVA A, BAL R, MEHTA SPS, SAHOO NG