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New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Theoretical chemistry accounts, 2023, Vol.142 (1), Article 4

2023

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Theoretical Study of Absorption and Emission Properties of Green and Yellow Emitting Iridium(III) Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (42), p.11861-11865

2011

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Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

Journal of molecular structure, 2016-11, Vol.1123, p.344-354

2016

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A novel carbon/germanium conic structure: theoretical study using density functional theory

Bulletin of materials science, 2020-12, Vol.43 (1), p.160, Article 160

2020

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Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

Inorganica Chimica Acta, 2020-05, Vol.504, p.119436, Article 119436

2020

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Proposal for an ecofriendly and economic strategy for efficient radioiodination of coumarin derivatives

Applied radiation and isotopes, 2019-09, Vol.151, p.265-273

2019

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Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

Progress in reaction kinetics and mechanism, 2020-05, Vol.45

2020

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Estimation du flux de masse et de chaleur d’une installation de distillation à détentes étagées (MSF) couplée à un capteur cylindro parabolique pour le dessalement d’eau de mer

Revue des énergies renouvelables, 2023-10, Vol.16 (3), p.499-506

2023

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Synthesis, structural characterization, computational studies, and in silico and in vitro biological activities of cyclodextrin inclusion complex with sulfonamide derived from L-valine as antimicrobial and anti-HIV-1 agents

Structural chemistry, 2024-10

2024

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Synthesis DFT/TD-DFT theoretical studies and experimental solvatochromic shift methods on determination of ground and excited state dipole moments of 3-(2-hydroxybenzoyl) coumarins

Journal of molecular structure, 2019-01, Vol.1175, p.811-820

2019

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Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

Indian journal of chemistry. Section A, Inorganic, physical, theoretical & analytical, 2021-09, Vol.60 (9)

2021

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In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Bulletin of materials science, 2021-09, Vol.44 (3), p.220, Article 220

2021

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Structure and electronics properties of novel antimalarial molecules: Comparative study of ferrotriborodiazoquine and ferrodiborotriazoquine with ferroquine using density functional theory

Polyhedron, 2016-11, Vol.119, p.471-482

2016

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Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of coordination chemistry, 2023-03, Vol.76 (5-6), p.798-829

2023

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Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives

Journal of molecular structure, 2019-04, Vol.1181, p.270-278

2019

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Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2302-2302, Article 2302

2014

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Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents

Progress in reaction kinetics and mechanism, 2019-05, Vol.44 (2), p.143-156

2019

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Regioselective and Catalyst-Free Epoxidation of (E)-3-[3-(2-Hydroxyaryl)-3-oxoprop-1-en-1-yl]chromones

Synlett, 2018-12, Vol.29 (20), p.2633-2637

2018

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Theoretical study of the structure and spectroscopic characterization of the new 1-ferrogermene in the gas phase

Polyhedron, 2012-01, Vol.31 (1), p.29-36

2012

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Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivativesElectronic supplementary information (ESI) available: NMR spectroscopic data for all the reported compounds 4a-f; chiral-HPLC analysis of compounds 4c and 4e; single-crystal X-ray diffraction data (CIF files and checkCIF reports) and additional crystallographic details for compounds 4b, 4e and 4f. CCDC 1527913-1527915. For ESI and crystallographic data in CIF or other electronic format see DOI

2017-09

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Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivatives

New journal of chemistry, 2017, Vol.41 (19), p.10790-10798

2017

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Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Journal of molecular modeling, 2013-02, Vol.19 (2), p.581-588

2013

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Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

Open journal of physical chemistry, 2011-08, Vol.1 (2), p.37-44

2011

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H2 storage by confinement inside germanium nanotubes

Superlattices and microstructures, 2018-10, Vol.122, p.596-607

2018

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First principles calculations of a H2 molecule inside boron-nitrogen nanotubes

Superlattices and microstructures, 2017-01, Vol.101, p.547-558

2017

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New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Theoretical Study of Absorption and Emission Properties of Green and Yellow Emitting Iridium(III) Complexes

Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

A novel carbon/germanium conic structure: theoretical study using density functional theory

Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

Proposal for an ecofriendly and economic strategy for efficient radioiodination of coumarin derivatives

Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

Estimation du flux de masse et de chaleur d’une installation de distillation à détentes étagées (MSF) couplée à un capteur cylindro parabolique pour le dessalement d’eau de mer

Synthesis, structural characterization, computational studies, and in silico and in vitro biological activities of cyclodextrin inclusion complex with sulfonamide derived from L-valine as antimicrobial and anti-HIV-1 agents

Synthesis DFT/TD-DFT theoretical studies and experimental solvatochromic shift methods on determination of ground and excited state dipole moments of 3-(2-hydroxybenzoyl) coumarins

Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Structure and electronics properties of novel antimalarial molecules: Comparative study of ferrotriborodiazoquine and ferrodiborotriazoquine with ferroquine using density functional theory

Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Synthesis, characterisation, estimation of ground-and excited-state dipole moments using solvatochromic shift and theoretical studies of new iminocoumarin derivatives

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates

Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents

Regioselective and Catalyst-Free Epoxidation of (E)-3-[3-(2-Hydroxyaryl)-3-oxoprop-1-en-1-yl]chromones

Theoretical study of the structure and spectroscopic characterization of the new 1-ferrogermene in the gas phase

Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivatives

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

H2 storage by confinement inside germanium nanotubes

First principles calculations of a H2 molecule inside boron-nitrogen nanotubes

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