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Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

Journal of molecular structure, 2024-02, Vol.1298, p.137043, Article 137043

2024

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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, 2013-11, Vol.115, p.595-602

2013

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

The Journal of physics and chemistry of solids, 2019-06, Vol.129, p.284-292

2019

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Spectroscopic clarifications, topological insights, Hirshfeld interactions, and quantum chemical computational analysis of antibacterial agent benzimidazolium picrate

Journal of molecular structure, 2024-08, Vol.1310, p.138249, Article 138249

2024

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Investigation on Electrical and Structural Properties of Manganese Dioxide Nanoparticles

Journal of Nano- and Electronic Physics, 2020, Vol.12 (3), p.3011-3011-5

2020

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Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H-chromen-4-yl) methyl morpholine-4-carbodithioate

Journal of molecular liquids, 2023-02, Vol.371, p.121147, Article 121147

2023

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Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

Chemical physics letters, 2018-03, Vol.695, p.1-7

2018

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

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-05, Vol.126, p.170-177

2014

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Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach with experimental analysis, electronic, molecular docking scrutiny in-vitro assay and thermodynamic property analysis

Journal of molecular liquids, 2024-04, Vol.400, p.124544, Article 124544

2024

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Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate - A potential antimicrobial compound

Journal of molecular structure, 2023-11, Vol.1292, p.136179, Article 136179

2023

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Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one

Vibrational spectroscopy, 2015-07, Vol.79, p.1-10

2015

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Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one

Journal of molecular liquids, 2023-06, Vol.380, p.121709, Article 121709

2023

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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, 2014-09, Vol.130, p.591-603

2014

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Spray deposition and property analysis of anatase phase titania (TiO 2) nanostructures

Thin solid films, 2010-10, Vol.519 (1), p.129-135

2010

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Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2,6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis- bacterial pathogens study

Journal of molecular liquids, 2022-12, Vol.367, p.120533, Article 120533

2022

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Pesticidal compound Pirimicarb: Spectral analysis, DFT computations, molecular docking study and in vitro bioactivity

Chemical physics letters, 2018-08, Vol.706, p.295-302

2018

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

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2013-12, Vol.116, p.509-517

2013

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Studies on crystal growth, vibrational, dielectric, electronic, mechanical and thermal properties of new organic nonlinear optical crystal: 3-nitrocinnamic acid

CrystEngComm, 2013-11, Vol.15 (44), p.9176-9188

2013

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Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer

Journal of molecular structure, 2023-10, Vol.1289, p.135839, Article 135839

2023

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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, 2017-06, Vol.1137, p.649-662

2017

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Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study

Chemical physics letters, 2018-01, Vol.691, p.114-121

2018

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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, 2013-06, Vol.110, p.157-168

2013

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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, 2017-10, Vol.1146, p.723-734

2017

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Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid

Spectroscopy letters, 2023-11, Vol.56 (9-10), p.496-511

2023

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Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny

Spectroscopy letters, 2022-05, Vol.55 (5), p.362-372

2022

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Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

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

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

Spectroscopic clarifications, topological insights, Hirshfeld interactions, and quantum chemical computational analysis of antibacterial agent benzimidazolium picrate

Investigation on Electrical and Structural Properties of Manganese Dioxide Nanoparticles

Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy-2-oxo-2H-chromen-4-yl) methyl morpholine-4-carbodithioate

Density functional theoretical analysis with experimental, invitro bioactivity and molecular docking investigations on the pesticide Albendazole

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

Fungicide compound 2, 3-dichloronaphthalene-1, 4-dione: Non-covalent interactions (QTAIM, RDG and ELF), combined vibrational spectroscopic investigations using DFT approach with experimental analysis, electronic, molecular docking scrutiny in-vitro assay and thermodynamic property analysis

Synthesis, spectroscopic investigations, topological non-covalent interactions, chemical reactivity, molecular docking and molecular dynamic simulation on piperazine succinate - A potential antimicrobial compound

Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one

Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one

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

Spray deposition and property analysis of anatase phase titania (TiO 2) nanostructures

Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2,6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis- bacterial pathogens study

Pesticidal compound Pirimicarb: Spectral analysis, DFT computations, molecular docking study and in vitro bioactivity

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

Studies on crystal growth, vibrational, dielectric, electronic, mechanical and thermal properties of new organic nonlinear optical crystal: 3-nitrocinnamic acid

Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer

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

Influence of intramolecular hydrogen bonding interaction on the molecular properties of N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid: A theoretical and experimental study

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

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

Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid

Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny

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