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V. Bena Jothy

Yenepoya Research Centre

H指数:19

被引数:1,290

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Integrated spectroscopic and quantum chemical investigation of a hydroxyphenyl-substituted chalcone: Reactivity, intramolecular interactions, antimicrobial potential, minimum inhibitory concentration and molecular docking studies

羟基苯基取代查尔酮的集成光谱和量子化学研究：反应性、分子内相互作用、抗菌潜力、最低抑菌浓度及分子对接研究

Computational and Theoretical Chemistry

IF2.8

2026-08-010

PRE

Deciphering the molecular complexity: Employing density functional theory to probe 2-aminopyridinium 4-methyl benzene sulfonate elucidates synthesis methodologies, spectroscopic trends, reactivity patterns, molecular dynamics, and antibacterial properties

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2025-01-010

PRE

Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2,4-dinitrophenyl)-2-((E)-3-phenylallylidene) hydrazine: Multiple anti tuberculosis agent

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2023-04-0128

PRE

Spectroscopic exploration in aggregation with in silico molecular modeling and in vitro assay on antioxidant 7-chloro-2-4-fluorophenyl-3-hydroxychromen-4-one

JOURNAL OF KING SAUD UNIVERSITY SCIENCE

IF3.6

2019-07-010

OAAI

Supramolecular interactions in itaconic acid-2-amino-4,6-dimethylpyrimidine molecular adduct: Physicochemical characterisation and quantum chemical calculations for the molecular adduct

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

IF4.9

2019-06-014

PREAI

Effect of charge transfer with spectral analysis on the antibacterial compound 4-(Dimethyl amino) pyridine: 3,5-Dinitrobenzoic acid: Experimental and theoretical perspective

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2018-11-0121

PREAI

Hydrogen bonding interactions and supramolecular assemblies in 2-amino guanidinium 4-methyl benzene sulphonate crystal structure: Hirshfeld surfaces and computational calculations

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2017-10-0135

PREAI

Twisted intra-molecular charge transfer investigations of semiorganic triglycine phosphate single crystal for non linear optical applications

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2017-09-016

PREAI

Hydrogen bonded R22(8) graph set in inducing charge transfer mechanism in guanidinium-3,5-dinitrobenzoate: A combined experimental, theoretical and Hirshfeld surface study

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2017-06-0144

PREAI

Biological and and spectral studies of O-Tolyl Biguanide: Experimental and theoretical approach

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2017-01-0127

PREAI

Structure and nonlinear optical property analysis of L-Methioninium Oxalate: A DFT approach

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2015-05-0119

PREAI

Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2015-03-0125

PREAI

Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: A vibrational spectroscopic study

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2015-01-012

PREAI

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2014-09-019

PREAI

Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2014-05-0118

PREAI

FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2013-12-019

PREAI

Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2013-11-0171

OA

A novel reaction path to barium dysprosium zirconate [Ba2DyZrO(6-δ)] by the auto ignition combustion synthesis method

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

IF4.6

2013-06-011

PREAI

Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4-methoxybenzylidene)benzohydrazide

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2013-06-0111

PREAI

Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2013-05-017

PREAI