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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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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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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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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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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, p.146867831986447

2020

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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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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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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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First principles calculations of a H 2 molecule inside boron-nitrogen nanotubes

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

2017

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A theoretical study on proton transfer in the mutarotation of sugars

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (12), p.2707-2713

2000

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A model for proton-assisted electron transfer

Chemical physics letters, 1999-01, Vol.299 (5), p.511-517

1999

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

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

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

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

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

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

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

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

First principles calculations of a H 2 molecule inside boron-nitrogen nanotubes

A theoretical study on proton transfer in the mutarotation of sugars

A model for proton-assisted electron transfer

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