国家/地区 India（12） Korea（2）
关键词 DFT（17） SERS（9） DOCKING（7）
GRAPHENE（6） MOLECULAR DOCKING（4） NANOCLUSTER（3）
NLO（3） TRIAZOLE（3） ADSORPTION（2）
CORONENE（2） FULLERENE（2）
出版物 JOURNAL OF BIOMOLEC.（4） POLYCYCLIC AROMATIC.（4） SPECTROCHIMICA ACTA.（3）
JOURNAL OF MOLECULA.（2） JOURNAL OF MOLECULA.（2）
出版时间 2022（5） 2020（4） 2021（2） 2023（2）
机构 FATIMA MATA .（6） ST BERCHMANS.（2）
作者 MARY YS（17）

Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets

POLYCYCLIC AROMATIC COMPOUNDS

MARY YS, KUMAR VS, MARY YS, RESMI KS, THOMAS R

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

Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study

JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS

MARY YS, MARY YS, ARMAKOVIC S, ARMAKOVIC SJ, NARAYANA B

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

Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

POLYCYCLIC AROMATIC COMPOUNDS

ALOTAIBI JS, ALMUQRIN AH, MARY YS, MARY YS, THOMAS 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

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

Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities

JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS

ALMUQRIN AH, ALOTAIBI JS, MARY YS, MARY YS, THOMAS R

Adsorption of Phenothiazine Derivatives on Graphene - DFT, Docking and MD Simulation

POLYCYCLIC AROMATIC COMPOUNDS

MARY YS, MARY YS

Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages - Reactivity, spectroscopic and SERS analysis

SPECTROCHIMICA ACTA PART AMOLECULAR BIOMOLECULAR SPECTROSCOPY

ALOTAIBI JS, MARY YS, MARY YS, ULLAH Z, YADAV R, GUPTA N, CHURCHILL DG