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Study of molecular association in binary mixtures of poly(vinyl pyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol through thermo-acoustical, FT-IR, UV–Vis spectroscopy and DFT studies

The European physical journal. D, Atomic, molecular, and optical physics, 2021-11, Vol.75 (11), Article 296

2021

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Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations

Molecules (Basel, Switzerland), 2024-03, Vol.29 (6), p.1232

2024

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Thermoacoustic and DFT Analysis of N,N-Dimethylacetamide (DMA) with 1-Propanol and Methanol at 293.15, 303.15, and 313.15 K

Brazilian journal of physics, 2021-06, Vol.51 (3), p.515-526

2021

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Surface modification and characterization of h-BN-doped PVP thin film and its application as humidity sensor with theoretical DFT calculations

Chemical papers, 2021-08, Vol.75 (8), p.4055-4068

2021

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Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R)

BMC chemistry, 2024-06, Vol.18 (1), p.112-23, Article 112

2024

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A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

Journal of molecular structure, 2017-06, Vol.1137, p.725-741

2017

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Thermodynamic, spectroscopic and DFT studies of binary mixtures of poly(vinylpyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol

Journal of molecular liquids, 2020-02, Vol.299, p.112237, Article 112237

2020

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Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

Molecular simulation, 2019-09, Vol.45 (13), p.1029-1043

2019

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DFT Study of the Adsorption Behavior of Adenine on the Nano-SiO2 Cluster

SILICON, 2023-06, Vol.15 (8), p.3623-3635

2023

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A Thermoacoustical and DFT Exploration of Physio-Chemical Properties for N, N-dimethylacetamide (DMA) with Water

Oriental journal of chemistry, 2024-04, Vol.40 (2), p.392-400

2024

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Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent

Polycyclic aromatic compounds, 2024-04, Vol.44 (4), p.2553-2575

2024

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Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study

Journal of molecular structure, 2016-02, Vol.1106, p.265-276

2016

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Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study

Computational and theoretical chemistry, 2011-10, Vol.973 (1), p.20-27

2011

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Structural, spectroscopic (FT-IR, FT-Raman and UV) studies, HOMO–LUMO, NBO, NLO analysis and reactivity descriptors of 2,3 Difluoroaniline and 2,4-Difluoroaniline

Journal of molecular structure, 2014-09, Vol.1074, p.457-466

2014

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Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Journal of molecular structure, 2012-08, Vol.1022, p.49-60

2012

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Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

Journal of molecular structure, 2012-08, Vol.1022, p.81-88

2012

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Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

Journal of molecular structure, 2015-05, Vol.1087, p.113-120

2015

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First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds

Journal of molecular structure, 2017-09, Vol.1143, p.204-216

2017

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Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles

Journal of molecular structure, 2016-04, Vol.1110, p.128-137

2016

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Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Journal of molecular structure, 2015-11, Vol.1100, p.225-236

2015

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Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine

Journal of molecular structure, 2016-03, Vol.1108, p.112-125

2016

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Stereo-stability and temperature induced transitions of collagen mimics

Polymer (Guilford), 2006-07, Vol.47 (15), p.5360-5363

2006

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Theoretical study of temperature induced transition and hyper stability of collagen mimics

Polymer (Guilford), 2006-02, Vol.47 (5), p.1674-1677

2006

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Pressure induced order–disorder transition in a diblock copolymer

Polymer (Guilford), 2005-11, Vol.46 (25), p.11876-11880

2005

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Theoretical study of temperature induced phase transitions in poly(β-benzyl- l-aspartate) and it's copolymer

Polymer (Guilford), 2005-08, Vol.46 (18), p.7450-7455

2005

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Study of molecular association in binary mixtures of poly(vinyl pyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol through thermo-acoustical, FT-IR, UV–Vis spectroscopy and DFT studies

Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations

Thermoacoustic and DFT Analysis of N,N-Dimethylacetamide (DMA) with 1-Propanol and Methanol at 293.15, 303.15, and 313.15 K

Surface modification and characterization of h-BN-doped PVP thin film and its application as humidity sensor with theoretical DFT calculations

Experimental and theoretical quantum chemical studies of 2-(2-acetamidophenyl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide and its copper(II) complex: molecular docking simulation of the designed coordinated ligand with insulin-like growth factor-1 receptor (IGF-1R)

A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate

Thermodynamic, spectroscopic and DFT studies of binary mixtures of poly(vinylpyrrolidone) (PVP) with ethanol, 1-propanol and 1-butanol

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid

DFT Study of the Adsorption Behavior of Adenine on the Nano-SiO2 Cluster

A Thermoacoustical and DFT Exploration of Physio-Chemical Properties for N, N-dimethylacetamide (DMA) with Water

Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent

Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study

Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study

Structural, spectroscopic (FT-IR, FT-Raman and UV) studies, HOMO–LUMO, NBO, NLO analysis and reactivity descriptors of 2,3 Difluoroaniline and 2,4-Difluoroaniline

Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds

Spectroscopic and electronic structure calculation of a potential antibacterial agent incorporating pyrido-dipyrimidine-dione moiety using first principles

Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine

Stereo-stability and temperature induced transitions of collagen mimics

Theoretical study of temperature induced transition and hyper stability of collagen mimics

Pressure induced order–disorder transition in a diblock copolymer

Theoretical study of temperature induced phase transitions in poly(β-benzyl- l-aspartate) and it's copolymer

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