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Experimental and DFT Quantum Chemical Studies on Structural, Vibrational and Molecular Properties of Some Substituted 4-Phenylphenols

Polycyclic aromatic compounds, 2023-11, Vol.43 (10), p.9233-9268

2023

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Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes

Polycyclic aromatic compounds, 2023-09, Vol.43 (8), p.7200-7213

2023

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Synthesis, crystal and molecular structure, and characterization of 2-((2-aminopyridin-3-yl)methylene)-N-ethylhydrazinecarbothioamide using spectroscopic (1H and 13C NMR, FT-IR, FT-Raman, UV–Vis) and DFT methods and evaluation of its anticancer activity

Journal of molecular structure, 2019-05, Vol.1184, p.405-417

2019

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Synthesis and evaluation of molecular structure from torsional scans, study of molecular characteristics using spectroscopic and DFT methods of some thiosemicarbazones, and investigation of their anticancer activity

Chemical papers, 2021-07, Vol.75 (7), p.3635-3647

2021

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Pyridinecarboxaldehydes: Structures, Vibrational Assignments and Molecular Characteristics Using Experimental and Theoretical Methods

Brazilian journal of physics, 2023-04, Vol.53 (2), Article 45

2023

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DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl variant

Molecular simulation, 2022-10, Vol.48 (15), p.1315-1329

2022

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Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine

Molecular simulation, 2022-07, Vol.48 (11), p.1017-1030

2022

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Electronic, NLO, and thermodynamic parameters and frontier molecular orbital investigation of pentafluoro phenol and pentachloro thiophenol with DFT approach

IOP conference series. Materials Science and Engineering, 2020-12, Vol.981 (2), p.22087

2020

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Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide

Results in Chemistry, 2024-01, Vol.7, p.101379, Article 101379

2024

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Insights into structural and vibrational characteristics of 1-methoxy-4-[2-(phenylsulfonyl)vinyl]benzene: An application of experimental vibrational spectroscopy and density functional theory

Journal of molecular structure, 2023-08, Vol.1286, p.135572, Article 135572

2023

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Insights into synthesis, structural, energetic, vibrational, anticancer activity and molecular characteristics of 2-((2-aminopyridin-3-yl)methylene)-N-phenylhydrazinecarbothioamide as evaluated using spectroscopic and DFT investigations

Journal of molecular structure, 2023-12, Vol.1294, p.136339, Article 136339

2023

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Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide

AIP Conference Proceedings, 2024, Vol.2971 (1)

2024

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Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Journal of molecular structure, 2019-11, Vol.1196, p.139-161

2019

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Synthesis, NMR, electronic properties using DFT study and anticancer activity of 3-methyl-6-(m-tolylamine) quinazolin-4(3H)-one

Journal of molecular structure, 2024-08, Vol.1309, p.138144, Article 138144

2024

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Monohalogenated methyl- and methoxy-benzoic acids: A combined experimental and quantum chemical theoretical study on their structure, vibrational analysis and molecular parameters

Journal of molecular structure, 2024-02, Vol.1298, p.137078, Article 137078

2024

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Theoretical (DFT) and experimental (FT-IR & FT Raman) approach to investigate the molecular geometry and vibrational properties of 2,5- and 2,6-dihydroxytoluenes

Journal of molecular structure, 2021-09, Vol.1240, p.130617, Article 130617

2021

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Structural and vibrational properties of pentabromophenol and pentafluorophenol: A spectroscopic investigation using density functional theory

Journal of molecular structure, 2019-03, Vol.1180, p.665-675

2019

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Synthesis of Sr1-xBaxBi2B2O7 glass ceramics: A study for structure and characterization using experimental techniques and DFT method

Journal of molecular structure, 2020-11, Vol.1220, p.128660, Article 128660

2020

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Experimental and theoretical determination of structural and vibrational properties of pentachlorophenol and pentachlorothiophenol

Journal of molecular structure, 2019-02, Vol.1178, p.142-154

2019

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Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

Materials today : proceedings, 2023, Vol.92, p.1023-1029

2023

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NMR & Electronic Spectra, NLO, FMO, NBO and Thermodynamic Properties of Pentachlorophenol: An Experimental and Theoretical Investigation

Asian journal of chemistry, 2020-12, Vol.32 (12), p.3057-3062

2020

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A new dimensions in era of science on nano materials

Indian journal of public health research and development., 2018-11, Vol.9 (11), p.671

2018

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A study on the aspect of nanomaterials towards sustainable energy

Indian journal of public health research and development., 2018-11, Vol.9 (11), p.688

2018

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A Critical Analysis on Legal Awareness of Farm Based Agri-input Enterpreneurs on Agri Enterprises in Central Telangana Region

Ecology, Environment and Conservation, 2022-08, p.S380-S386

2022

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Critical Analysis of Backward and Forward Linkages in Cotton Cultivation

ECOLOGY, ENVIRONMENT AND CONSERVATION, 2023, Vol.29 (suppl), p.256-266

2023

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Experimental and DFT Quantum Chemical Studies on Structural, Vibrational and Molecular Properties of Some Substituted 4-Phenylphenols

Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes

Synthesis, crystal and molecular structure, and characterization of 2-((2-aminopyridin-3-yl)methylene)-N-ethylhydrazinecarbothioamide using spectroscopic (1H and 13C NMR, FT-IR, FT-Raman, UV–Vis) and DFT methods and evaluation of its anticancer activity

Synthesis and evaluation of molecular structure from torsional scans, study of molecular characteristics using spectroscopic and DFT methods of some thiosemicarbazones, and investigation of their anticancer activity

Pyridinecarboxaldehydes: Structures, Vibrational Assignments and Molecular Characteristics Using Experimental and Theoretical Methods

DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl variant

Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine

Electronic, NLO, and thermodynamic parameters and frontier molecular orbital investigation of pentafluoro phenol and pentachloro thiophenol with DFT approach

Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide

Insights into structural and vibrational characteristics of 1-methoxy-4-[2-(phenylsulfonyl)vinyl]benzene: An application of experimental vibrational spectroscopy and density functional theory

Insights into synthesis, structural, energetic, vibrational, anticancer activity and molecular characteristics of 2-((2-aminopyridin-3-yl)methylene)-N-phenylhydrazinecarbothioamide as evaluated using spectroscopic and DFT investigations

Spectroscopic and DFT study of (1R,2R,4S)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-en-2-yl cyanide

Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Synthesis, NMR, electronic properties using DFT study and anticancer activity of 3-methyl-6-(m-tolylamine) quinazolin-4(3H)-one

Monohalogenated methyl- and methoxy-benzoic acids: A combined experimental and quantum chemical theoretical study on their structure, vibrational analysis and molecular parameters

Theoretical (DFT) and experimental (FT-IR & FT Raman) approach to investigate the molecular geometry and vibrational properties of 2,5- and 2,6-dihydroxytoluenes

Structural and vibrational properties of pentabromophenol and pentafluorophenol: A spectroscopic investigation using density functional theory

Synthesis of Sr1-xBaxBi2B2O7 glass ceramics: A study for structure and characterization using experimental techniques and DFT method

Experimental and theoretical determination of structural and vibrational properties of pentachlorophenol and pentachlorothiophenol

Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

NMR & Electronic Spectra, NLO, FMO, NBO and Thermodynamic Properties of Pentachlorophenol: An Experimental and Theoretical Investigation

A new dimensions in era of science on nano materials

A study on the aspect of nanomaterials towards sustainable energy

A Critical Analysis on Legal Awareness of Farm Based Agri-input Enterpreneurs on Agri Enterprises in Central Telangana Region

Critical Analysis of Backward and Forward Linkages in Cotton Cultivation

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