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Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

Structural chemistry, 2021-06, Vol.32 (3), p.1181-1196

2021

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Antioxidant Properties of the Phorbol: A DFT Approach

Russian journal of physical chemistry. B, 2020, Vol.14 (1), p.15-18

2020

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Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes

Bulletin of the Korean Chemical Society, 2021, 42(6), , pp.878-888

2021

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Adsorption of Noroxyhydrastinine on the Surface of the B12N12 Fullerene: A DFT/TD-DFT and Spectroscopic Study

Russian Journal of Physical Chemistry A, 2021-04, Vol.95 (Suppl 1), p.S189-S200

2021

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Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

Bulletin of the Korean Chemical Society, 2021, 42(11), , pp.1446-1457

2021

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Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations

Russian Journal of Physical Chemistry A, 2019-12, Vol.93 (12), p.2429-2443

2019

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Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study

Adsorption : journal of the International Adsorption Society, 2020-08, Vol.26 (6), p.913-924

2020

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Theoretical Study of Non-Bonded Interaction between Anticancer Drug Fludara and (2S,3R,4S,5S)-2-(Hydroxymethyl)-3,5-dimethyloxolane-3,4-diol: A DFT Study

Russian Journal of Physical Chemistry A, 2021, Vol.95 (1), p.127-138

2021

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Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations

Russian Journal of Physical Chemistry A, 2020-09, Vol.94 (9), p.1848-1865

2020

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Synthesis, Single Crystal X-ray Structure Analysis and Computational Electronic Structure Investigations of 2-amino-7,7-dimethyl-4-(4-(methylthio)phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Journal of chemical crystallography, 2020-06, Vol.50 (2), p.99-113

2020

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Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

Physica. E, Low-dimensional systems & nanostructures, 2021-02, Vol.126, p.114473, Article 114473

2021

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Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

Applied surface science, 2018-03, Vol.434, p.504-513

2018

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A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox

Computational and theoretical chemistry, 2021-07, Vol.1201, p.113246, Article 113246

2021

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Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

Computational and theoretical chemistry, 2022-06, Vol.1212, p.113722, Article 113722

2022

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Investigation of adsorption behavior of penicillamine anticancer drug upon B12P12, Ga12P12, and B6Ga6P12 fullerene-like nano-cages: A DFT insight

Computational and theoretical chemistry, 2024-07, Vol.1237, p.114616, Article 114616

2024

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DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications

Journal of molecular structure, 2019-01, Vol.1176, p.901-907

2019

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Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

Journal of molecular structure, 2018-05, Vol.1160, p.479-487

2018

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Polarization, excited states, trans-cis properties and anisotropy of thermal and electrical conductivity of the 4-(phenyldiazenyl)aniline in PVA matrix

Journal of molecular structure, 2017-08, Vol.1141, p.703-709

2017

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Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO–LUMO Investigations

Journal of cluster science, 2019-01, Vol.30 (1), p.83-96

2019

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Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives

Journal of molecular structure, 2020-12, Vol.1221, p.128799, Article 128799

2020

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Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

Journal of molecular structure, 2017-11, Vol.1148, p.134-149

2017

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DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

Journal of molecular structure, 2021-03, Vol.1228, p.129461-129461, Article 129461

2021

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New derivatives of (E,E)-azomethines: Design, quantum chemical modeling, spectroscopic (FT-IR, UV/Vis, polarization) studies, synthesis and their applications: Experimental and theoretical investigations

Journal of molecular structure, 2018-01, Vol.1152, p.368-385

2018

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Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies

Computational and theoretical chemistry, 2023-11, Vol.1229, p.114336, Article 114336

2023

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Design of geometry, synthesis, spectroscopic (FT-IR, UV/Vis, excited state, polarization) and anisotropy (thermal conductivity and electrical) properties of new synthesized derivatives of (E,E)-azomethines in colored stretched poly (vinyl alcohol) matrix

Journal of molecular structure, 2018-04, Vol.1157, p.536-550

2018

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Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

Antioxidant Properties of the Phorbol: A DFT Approach

Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes

Adsorption of Noroxyhydrastinine on the Surface of the B12N12 Fullerene: A DFT/TD-DFT and Spectroscopic Study

Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations

Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study

Theoretical Study of Non-Bonded Interaction between Anticancer Drug Fludara and (2S,3R,4S,5S)-2-(Hydroxymethyl)-3,5-dimethyloxolane-3,4-diol: A DFT Study

Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations

Synthesis, Single Crystal X-ray Structure Analysis and Computational Electronic Structure Investigations of 2-amino-7,7-dimethyl-4-(4-(methylthio)phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation

A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox

Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

Investigation of adsorption behavior of penicillamine anticancer drug upon B12P12, Ga12P12, and B6Ga6P12 fullerene-like nano-cages: A DFT insight

DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications

Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

Polarization, excited states, trans-cis properties and anisotropy of thermal and electrical conductivity of the 4-(phenyldiazenyl)aniline in PVA matrix

Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO–LUMO Investigations

Quantum chemical modeling, synthesis, FT-IR, 1H NMR, 13C NMR and UV/Vis of new azomethine derivatives

Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

New derivatives of (E,E)-azomethines: Design, quantum chemical modeling, spectroscopic (FT-IR, UV/Vis, polarization) studies, synthesis and their applications: Experimental and theoretical investigations

Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies

Design of geometry, synthesis, spectroscopic (FT-IR, UV/Vis, excited state, polarization) and anisotropy (thermal conductivity and electrical) properties of new synthesized derivatives of (E,E)-azomethines in colored stretched poly (vinyl alcohol) matrix

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