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Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics

Journal of molecular modeling, 2021-10, Vol.27 (10), p.276, Article 276

2021

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Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene

Indian journal of physics, 2020-08, Vol.94 (8), p.1153-1167

2020

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Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-12, Vol.151, p.644-654

2015

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Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction

Journal of molecular liquids, 2021-11, Vol.341, p.117305, Article 117305

2021

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Effect of Ce3+ on structural, morphological, dc electrical resistivity and magnetic studies of Co nano ferrites

Inorganic chemistry communications, 2023-08, Vol.154, p.110918, Article 110918

2023

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Effect of rare earth (Sm3+) substitution in mixed Ni-Zn-Co ferrites: Structural, magnetic, and DC electrical resistivity studies

Inorganic chemistry communications, 2024-07, Vol.165, p.112480, Article 112480

2024

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Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Journal of molecular liquids, 2021-02, Vol.324, p.115134-115134, Article 115134

2021

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First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties

Polycyclic aromatic compounds, 2022-07, Vol.42 (6), p.3238-3252

2022

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Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Structural chemistry, 2020-12, Vol.31 (6), p.2475-2485

2020

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Effect of synthesis on structural, vibrational, and electrical properties of Ba1−xCaxCe0.8Nd0.2O3−δ (BCCN, 0 ≤ x ≤ 0.01) synthesized by sol–gel auto combustion method

Applied physics. A, Materials science & processing, 2024-05, Vol.130 (5), Article 280

2024

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Effect of rare earth ions (RE = La3+, Sm3+, Nd3+, and Gd3+) substitution on structural, magnetic properties, and dc electrical resistivity of Co0.5Ni0.5Fe2O4 ferrite

Applied physics. A, Materials science & processing, 2023-07, Vol.129 (7), Article 496

2023

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Structural and Quantum chemical insights into the atomic orbitals of 2-benzoylbenzoic acid: Density functional theory approach

Journal of physics. Conference series, 2024-05, Vol.2765 (1), p.12014

2024

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Influence of Photonics and Plasmonics Effect on Ultrathin Amorphous Silicon Thin Film Solar Cell

Journal of physics. Conference series, 2024-05, Vol.2765 (1), p.12019

2024

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Phthalide form of 2-Acetyl-benzoicacid: Spectroscopy and quantum chemical studies

Journal of molecular structure, 2019-06, Vol.1186, p.482-489

2019

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Investigation of Structural, Magnetic Properties, and Temperature-Dependent Electrical Resistivity of Mg0.5-xCuxZn0.5Fe2O4 Ferrites

Brazilian journal of physics, 2023-12, Vol.53 (6), Article 159

2023

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Optical, electrical, HOMO-LUMO and first-order hyperpolarizability studies on 2-amino-5-bromopyridinium 4-hydroxybenzoate-an organic single crystal for opto-electronic applications

Molecular Crystals and Liquid Crystals, 2021-06, Vol.715 (1), p.69-80

2021

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Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde

Polycyclic aromatic compounds, 2022-09, Vol.42 (8), p.5796-5808

2022

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Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations

Materials today : proceedings, 2019, Vol.18, p.2019-2025

2019

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Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod

Journal of molecular structure, 2021-03, Vol.1227, p.129685, Article 129685

2021

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Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots

Journal of molecular liquids, 2021-01, Vol.322, p.114555, Article 114555

2021

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Studies on the structural and dielectric properties of chromium doped samarium ferrite

AIP Conference Proceedings, 2022, Vol.2446 (1)

2022

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Enhanced magnetic properties of Gd3+-doped NiMgCu nano ferrites

Journal of materials science. Materials in electronics, 2024-02, Vol.35 (5), p.332, Article 332

2024

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Rietveld analysis and cation distribution of Co substituted Ni–Zn ferrite nanoparticles

Journal of the Indian Chemical Society, 2024-10, Vol.101 (10), p.101312, Article 101312

2024

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Structure, Spectral Features, Bioactivity and Light Harvesting Properties of Methyl and Dimethyl Anthracene: Experimental and First Principle Studies

Polycyclic aromatic compounds, 2021-10, Vol.41 (9), p.2003-2017

2021

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Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations

Vietnam journal of chemistry, 2021-12, Vol.59 (6), p.887-901

2021

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Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics

Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene

Spectroscopic studies (FT-IR, FT-Raman, UV–Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods

Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction

Effect of Ce3+ on structural, morphological, dc electrical resistivity and magnetic studies of Co nano ferrites

Effect of rare earth (Sm3+) substitution in mixed Ni-Zn-Co ferrites: Structural, magnetic, and DC electrical resistivity studies

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

First-Principle Studies of Istradefylline with Emphasis on the Stability, Reactivity, Interactions and Wavefunction-Dependent Properties

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

Effect of synthesis on structural, vibrational, and electrical properties of Ba1−xCaxCe0.8Nd0.2O3−δ (BCCN, 0 ≤ x ≤ 0.01) synthesized by sol–gel auto combustion method

Effect of rare earth ions (RE = La3+, Sm3+, Nd3+, and Gd3+) substitution on structural, magnetic properties, and dc electrical resistivity of Co0.5Ni0.5Fe2O4 ferrite

Structural and Quantum chemical insights into the atomic orbitals of 2-benzoylbenzoic acid: Density functional theory approach

Influence of Photonics and Plasmonics Effect on Ultrathin Amorphous Silicon Thin Film Solar Cell

Phthalide form of 2-Acetyl-benzoicacid: Spectroscopy and quantum chemical studies

Investigation of Structural, Magnetic Properties, and Temperature-Dependent Electrical Resistivity of Mg0.5-xCuxZn0.5Fe2O4 Ferrites

Optical, electrical, HOMO-LUMO and first-order hyperpolarizability studies on 2-amino-5-bromopyridinium 4-hydroxybenzoate-an organic single crystal for opto-electronic applications

Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde

Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations

Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod

Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots

Studies on the structural and dielectric properties of chromium doped samarium ferrite

Enhanced magnetic properties of Gd3+-doped NiMgCu nano ferrites

Rietveld analysis and cation distribution of Co substituted Ni–Zn ferrite nanoparticles

Structure, Spectral Features, Bioactivity and Light Harvesting Properties of Methyl and Dimethyl Anthracene: Experimental and First Principle Studies

Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations

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