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Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

Computational materials science, 2018-06, Vol.149, p.291-300

2018

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Structure and stability of sodium-doped helium snowballs through DFT calculations

Theoretical chemistry accounts, 2020-02, Vol.139 (2), Article 40

2020

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Theoretical investigation of the relative stability of Na+Hen (n = 2–24) clusters: Many-body versus delocalization effects

The Journal of chemical physics, 2014-11, Vol.141 (17)

2014

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DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Journal of chemistry, 2021, Vol.2021, p.1-17

2021

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Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Journal of molecular modeling, 2020-06, Vol.26 (6), Article 149

2020

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Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

Journal of molecular modeling, 2020-01, Vol.26 (1), p.12-12, Article 12

2020

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Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2

Heliyon, 2023-09, Vol.9 (9), p.e20206-e20206, Article e20206

2023

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Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

Molecular physics, 2016-05, Vol.114 (10), p.1568-1582

2016

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A facile and practical p-toluenesulfonic acid catalyzed route to dicoumarols and their biological evaluation

Green chemistry letters and reviews, 2023-01, Vol.16 (1)

2023

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Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations

The Journal of chemical physics, 2016-10, Vol.145 (13), p.134502-134502

2016

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Crystal Structure and Spectroscopic Characterization of a New Hybrid Compound, (C12H17N2)2[CdBr4], for Energy Storage Applications

ACS omega, 2024-07, Vol.9 (26), p.28339-28353

2024

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Many-body effects on the structures and stability of Ba2+Xen (n = 1–39, 54) clusters

The Journal of chemical physics, 2014-10, Vol.141 (15)

2014

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Adiabatic ab Initio Study of the BaH+ Ion Including High Energy Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-07, Vol.117 (26), p.5503-5517

2013

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Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

ACS omega, 2024-01, Vol.9 (1), p.1029-1041

2024

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Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly

ACS omega, 2024-09, Vol.9 (36), p.37702-37715

2024

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Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound

Journal of molecular structure, 2021-01, Vol.1224, p.129266, Article 129266

2021

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Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations

Journal of molecular structure, 2022-01, Vol.1248, p.131403, Article 131403

2022

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Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects

Macedonian Journal of Chemistry and Chemical Engineering, 2016-12, Vol.35 (2), p.157-168

2016

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Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

Journal of molecular graphics & modelling, 2021-07, Vol.106, p.107912-107912, Article 107912

2021

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Explaining the Structure of the OH Stretching Band in the IR Spectra of Strongly Hydrogen-Bonded Dimers of Phosphinic Acid and Their Deuterated Analogs in the Gas Phase: A Computational Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (18), p.4495-4509

2012

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Insights of the adsorption mechanism of methylene blue on brazilian berries seeds: Experiments, phenomenological modelling and DFT calculations

Chemical engineering journal (Lausanne, Switzerland : 1996), 2020-08, Vol.394, p.125011, Article 125011

2020

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On the Significant Importance of Hg···Cl Spodium Bonding/σ/π-Hole/Noncovalent Interactions and Nanoelectronic/Conductivity Applications in Mercury Complexes: Insights from DFT Spectrum

Crystal growth & design, 2024-09, Vol.24 (17), p.7246-7261

2024

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Understanding the adsorption of Pb2+, Hg2+ and Zn2+ from aqueous solution on a lignocellulosic biomass char using advanced statistical physics models and density functional theory simulations

Chemical engineering journal (Lausanne, Switzerland : 1996), 2019-06, Vol.365, p.305-316

2019

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Adiabatic investigation of the electronic and dipolar properties of the LiNe system in ground state and numerous excited states

Journal of quantitative spectroscopy & radiative transfer, 2021-11, Vol.274, p.107864, Article 107864

2021

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Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

Computational biology and chemistry, 2020-08, Vol.87, p.107311-107311, Article 107311

2020

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Intermolecular interactions and molecular docking investigations on 4-methoxybenzaldehyde

Structure and stability of sodium-doped helium snowballs through DFT calculations

Theoretical investigation of the relative stability of Na+Hen (n = 2–24) clusters: Many-body versus delocalization effects

DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

A facile and practical p-toluenesulfonic acid catalyzed route to dicoumarols and their biological evaluation

Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations

Crystal Structure and Spectroscopic Characterization of a New Hybrid Compound, (C12H17N2)2[CdBr4], for Energy Storage Applications

Many-body effects on the structures and stability of Ba2+Xen (n = 1–39, 54) clusters

Adiabatic ab Initio Study of the BaH+ Ion Including High Energy Excited States

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly

Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound

Low pH-induced lone-pair activity in the hybrid (C6H10N2)[SnCl3]Cl: Chemical study and physical characterizations

Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects

Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

Explaining the Structure of the OH Stretching Band in the IR Spectra of Strongly Hydrogen-Bonded Dimers of Phosphinic Acid and Their Deuterated Analogs in the Gas Phase: A Computational Study

Insights of the adsorption mechanism of methylene blue on brazilian berries seeds: Experiments, phenomenological modelling and DFT calculations

On the Significant Importance of Hg···Cl Spodium Bonding/σ/π-Hole/Noncovalent Interactions and Nanoelectronic/Conductivity Applications in Mercury Complexes: Insights from DFT Spectrum

Understanding the adsorption of Pb2+, Hg2+ and Zn2+ from aqueous solution on a lignocellulosic biomass char using advanced statistical physics models and density functional theory simulations

Adiabatic investigation of the electronic and dipolar properties of the LiNe system in ground state and numerous excited states

Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

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