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Exploring induced smectic phases of hydrogen bond liquid crystals for nonlinear optical applications: Theoretical (DFT) and experimental approach

Journal of molecular structure, 2024-09, Vol.1312, p.138656, Article 138656

2024

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Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

Journal of ionic liquids, 2022-06, Vol.2 (1), p.100030, Article 100030

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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Solvent interaction and dynamics of neurotransmitters l‐aspartic acid and l‐glutamic acid with water and ethanol

Journal of molecular structure, 2023-02, Vol.1273, Article 134347

2023

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Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties

Synthetic metals, 2024-12, Vol.309, p.117748, Article 117748

2024

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CuII-benzotriazole complex activity in the electrocatalysis of oxygen reduction reaction: A theoretical study

Chemical physics letters, 2020-11, Vol.759, p.137982, Article 137982

2020

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Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)

Journal of molecular structure, 2025-02, Vol.1321, p.140158, Article 140158

2025

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DFT computational and mass spectrometry studies of intermolecular interaction of β-cyclodextrin with nifedipine

Journal of molecular structure, 2024-12, Vol.1318, p.139230, Article 139230

2024

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Front Cover: Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor “Rules” but the Donor “Chooses” (Chem. Eur. J. 21/2023)

Chemistry : a European journal, 2023-04, Vol.29 (21), p.n/a

2023

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The role of the natural transition orbital density in the S0 → S1 and S0 → S2 transitions of fulvene with next generation QTAIM

Chemical physics letters, 2020-07, Vol.751, p.137556, Article 137556

2020

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Ordering self-assembly structures via NH⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

Journal of molecular structure, 2024-08, Vol.1310, Article 138285

2024

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((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime): Synthesis, Computational Evaluation on Electronic Properties

Letters in Applied NanoBioScience, 2023-12, Vol.12 (4), p.132

2023

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Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase

Chemical physics letters, 2022-01, Vol.787, p.139282, Article 139282

2022

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New azo-azomethine derivatives: Synthesis, characterization, computational, solvatochromic UV‒Vis absorption and antibacterial studies

Journal of molecular structure, 2023-07, Vol.1284, p.135451, Article 135451

2023

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First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

Computational and theoretical chemistry, 2021-03, Vol.1197, p.113156, Article 113156

2021

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Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride

Computational and theoretical chemistry, 2021-11, Vol.1205, p.113455, Article 113455

2021

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Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

Journal of molecular structure, 2024-02, Vol.1298, p.137043, Article 137043

2024

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First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Computational and theoretical chemistry, 2020-12, Vol.1191, p.113043, Article 113043

2020

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Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea

Journal of molecular structure, 2020-04, Vol.1205, p.127587, Article 127587

2020

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Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study

Computational and theoretical chemistry, 2021-04, Vol.1198, p.113168, Article 113168

2021

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Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

Journal of King Saud University. Science, 2022-11, Vol.34 (8), p.102350, Article 102350

2022

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A DFT study on the therapeutic potential of carbon nanostructures as sensors and drug delivery carriers for curcumin molecule: NBO and QTAIM analyses

Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-10, Vol.651, p.129698, Article 129698

2022

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Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid

Journal of molecular structure, 2020-10, Vol.1217, p.128355, Article 128355

2020

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Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

International journal of quantum chemistry, 2015-04, Vol.115 (7), p.453-470

2015

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DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

Journal of molecular liquids, 2021-02, Vol.323, p.114627, Article 114627

2021

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Exploring induced smectic phases of hydrogen bond liquid crystals for nonlinear optical applications: Theoretical (DFT) and experimental approach

Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

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

Solvent interaction and dynamics of neurotransmitters l‐aspartic acid and l‐glutamic acid with water and ethanol

Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties

CuII-benzotriazole complex activity in the electrocatalysis of oxygen reduction reaction: A theoretical study

Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)

DFT computational and mass spectrometry studies of intermolecular interaction of β-cyclodextrin with nifedipine

Front Cover: Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor “Rules” but the Donor “Chooses” (Chem. Eur. J. 21/2023)

The role of the natural transition orbital density in the S0 → S1 and S0 → S2 transitions of fulvene with next generation QTAIM

Ordering self-assembly structures via NH⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

((Z)-(2,4-difluorophenyl)(1-((2-nitrophenyl)sulfonyl)piperidin-4-yl)methanone oxime): Synthesis, Computational Evaluation on Electronic Properties

Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase

New azo-azomethine derivatives: Synthesis, characterization, computational, solvatochromic UV‒Vis absorption and antibacterial studies

First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride

Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study

Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

A DFT study on the therapeutic potential of carbon nanostructures as sensors and drug delivery carriers for curcumin molecule: NBO and QTAIM analyses

Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid

Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

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