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Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes

Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.110

2022

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Algerian Acid Activated Clays as Efficient Catalysts for a Green Synthesis of Solketal by Chemoselective Acetalization of Glycerol with Acetone

Bulletin of chemical reaction engineering & catalysis, 2019-04, Vol.14 (1), p.130-141

2019

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Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes: A theoretical investigation

Journal of molecular structure, 2016-02, Vol.1106, p.343-351

2016

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Theoretical study on the acidities of pyrrole, indole, carbazole and their hydrocarbon analogues in DMSO

Canadian journal of chemistry, 2018, Vol.96 (12), p.1001-1009

2018

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Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

Journal of molecular modeling, 2014-10, Vol.20 (10), p.2476, Article 2476

2014

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First theoretical study of linear and nonlinear optical properties of diphenyl ferrocenyl butene derivatives

Journal of molecular liquids, 2019-07, Vol.286, p.110939, Article 110939

2019

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Proton Solvation Free Energy in Liquid Ammonia at Room Temperature

ChemistrySelect (Weinheim), 2024-07, Vol.9 (25), p.n/a

2024

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Crystal engineering of a new pharmaceutical polymorph of gallic acid monohydrate: a structural comparative study and chemical computational quantum investigations

CrystEngComm, 2023-11, Vol.25 (45), p.6279-629

2023

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Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives

Monatshefte für Chemie, 2020-07, Vol.151 (7), p.1095-1109

2020

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Spin-orbit absorption spectroscopy of transition metal hydrides: A TD-DFT and MS-CASPT2 study of HM(CO)5 (M = Mn, Re)

International journal of quantum chemistry, 2012-05, Vol.112 (9), p.2085-2097

2012

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The supramolecular behavior and molecular recognition of adeninium cations on anionic hydrogen selenite/diselenite frameworks: A structural and theoretical analysis

Journal of molecular structure, 2021-04, Vol.1229, p.129836, Article 129836

2021

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Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

Canadian journal of chemistry, 2020, Vol.98 (4), p.194-203

2020

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Theoretical study of nonlinear optical properties of some azoic dyes

Mediterranean journal of chemistry, 2015-07, Vol.4 (4), p.185-192

2015

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Conformational-dependent reaction mechanism: case of acid hydrolysis of N -benzoyl-9-azabicyclo[6.1.0]non-4-ene

Canadian journal of chemistry, 2017-01, Vol.95 (1), p.37-44

2017

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MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state

Journal of molecular modeling, 2017-01, Vol.1116, p.184-189

2017

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Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives

International journal of chemoinformatics and chemical engineering, 2017-07, Vol.6 (2), p.31-44

2017

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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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Methylenecyclopropene: local vision of the first 1B2 excited state

Journal of molecular modeling, 2017, Vol.23 (1), p.1-8, Article 22

2017

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Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

International journal of chemoinformatics and chemical engineering, 2019-01, Vol.8 (1), p.47-55

2019

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Methylenecyclopropene: local vision of the first 1 B 2 excited state

Journal of molecular modeling, 2017-01, Vol.23 (1), p.22

2017

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A theoretical study of medium effects on the structure of the glycine analogue aminomethylphosphonic acid

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (36), p.5624-5632

2008

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Modeling of Inclusion by Genetic Algorithms: Application to the Beta-Cyclodextrin and Triphenylphosphine

International journal of chemoinformatics and chemical engineering, 2013-01, Vol.3 (1), p.19-36

2013

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A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity

International journal of chemoinformatics and chemical engineering, 2011-01, Vol.1 (1), p.75-95

2011

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Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions

The Journal of chemical physics, 1998-11, Vol.109 (17), p.7157-7168

1998

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Potential Energy Surfaces for the Reaction Al + O2 → AlO + O

Bulletin of the Korean Chemical Society, 2004, 25(11), , pp.1645-1647

2004

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Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes

Algerian Acid Activated Clays as Efficient Catalysts for a Green Synthesis of Solketal by Chemoselective Acetalization of Glycerol with Acetone

Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes: A theoretical investigation

Theoretical study on the acidities of pyrrole, indole, carbazole and their hydrocarbon analogues in DMSO

Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

First theoretical study of linear and nonlinear optical properties of diphenyl ferrocenyl butene derivatives

Proton Solvation Free Energy in Liquid Ammonia at Room Temperature

Crystal engineering of a new pharmaceutical polymorph of gallic acid monohydrate: a structural comparative study and chemical computational quantum investigations

Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives

Spin-orbit absorption spectroscopy of transition metal hydrides: A TD-DFT and MS-CASPT2 study of HM(CO)5 (M = Mn, Re)

The supramolecular behavior and molecular recognition of adeninium cations on anionic hydrogen selenite/diselenite frameworks: A structural and theoretical analysis

Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

Theoretical study of nonlinear optical properties of some azoic dyes

Conformational-dependent reaction mechanism: case of acid hydrolysis of N -benzoyl-9-azabicyclo[6.1.0]non-4-ene

MethyleneCycloPropene: Local Vision of the first 1 B 2 excited state

Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives

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

Methylenecyclopropene: local vision of the first 1B2 excited state

Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

Methylenecyclopropene: local vision of the first 1 B 2 excited state

A theoretical study of medium effects on the structure of the glycine analogue aminomethylphosphonic acid

Modeling of Inclusion by Genetic Algorithms: Application to the Beta-Cyclodextrin and Triphenylphosphine

A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity

Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions

Potential Energy Surfaces for the Reaction Al + O2 → AlO + O

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