A. Benjelloun

发表

Computational spectroscopy of diatomic tungsten carbide, WC

M. Benzakour, M. Mcharfi, A. Touimi Benjelloun, 2020 .

New small organic molecules based on thieno[2,3-b]indole for efficient bulk heterojunction organic solar cells: a computational study

A. Fitri, A. T. Benjelloun, M. Benzakour, 2020, Molecular Physics.

A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in aqueous solutions

A. Kherbeche, A. El Gaidoumi, K. Tanji, 2023, Surfaces and Interfaces.

Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium

A. T. Benjelloun, M. Benzakour, M. Mcharfi, 2021, Journal of Molecular Liquids.

DFT Theoretical Study of 5-(4-R-Phenyl)-1H-tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid

A. T. Benjelloun, M. Mcharfi, B. Hammouti, 2019, Metals and Materials International.

DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

A. T. Benjelloun, M. Benzakour, M. Mcharfi, 2013 .

TWO DIPODAL PYRIDIN-PYRAZOL DERIVATIVES AS EFFICIENT INHIBITORS OF MILD STEEL CORROSION IN HCL SOLUTION — PART I: ELECTROCHEMICAL STUDY

M. Taleb, A. T. Benjelloun, B. Hammouti, 2011 .

Characterization of gas phase WC²⁺: a thermodynamically stable carbide dication.

M. Hochlaf, A. T. Benjelloun, M. M. Al Mogren, 2014, Physical chemistry chemical physics : PCCP.

Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations

A. Fitri, A. T. Benjelloun, M. Benzakour, 2022, Journal of the Indian Chemical Society.

Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells

A. Fitri, A. T. Benjelloun, M. Benzakour, 2023, Journal of Fluorescence.

Interaction of lead atom with atmospheric hydroxyl radical. An ab initio and density functional theory study of the resulting complexes PbOH and HPbO.

A. T. Benjelloun, H. Chermette, A. Daoudi, 2004, The Journal of chemical physics.

Theoretical investigation of the influence of π-spacer on photovoltaic performances in carbazole-based dyes for dye-sensitized solar cells applications

A. Fitri, M. Benzakour, M. Mcharfi, 2022, Journal of Photochemistry and Photobiology A: Chemistry.

Interaction of lead atom with atmospheric dioxygen and ozone: quantic study of the structure and the stability of resulting Pb(On) (n=1,2,3) compounds.

A. T. Benjelloun, H. Chermette, A. Daoudi, 2005, The Journal of chemical physics.

Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

M. Saadi, L. E. Ammari, A. T. Benjelloun, 2022, Journal of Molecular Structure.

Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers

A. Fitri, M. Benzakour, M. Mcharfi, 2019, Journal of Molecular Modeling.

Dft, Dftb and Td-Dft Theoretical Investigations of Π-Conjugated Molecules Based on Thieno[2,3-B] Indole for Dye-Sensitized Solar Cell Applications

A. Fitri, A. T. Benjelloun, M. Benzakour, 2022, SSRN Electronic Journal.

The optoelectronic properties of new dyes based on thienopyrazine

M. Benzakour, M. Mcharfi, M. Hamidi, 2017 .

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

M. Benzakour, M. Mcharfi, M. Hamidi, 2016, Chemistry Central Journal.

DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

A. T. Benjelloun, M. Benzakour, M. Mcharfi, 2016 .

The optoelectronic properties of organic materials based on triphenylamine that are relevant to organic solar photovoltaic cells

M. Benzakour, M. Mcharfi, M. Hamidi, 2017 .

Theoretical investigation of new thiazolothiazole-based D-π-A organic dyes for efficient dye-sensitized solar cell.

A. Fitri, A. T. Benjelloun, M. Benzakour, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase

A. T. Benjelloun, Samir CHTITA, S. Elkhattabi, 2021, Heliyon.

Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis

A. Fitri, M. Benzakour, M. Mcharfi, 2023, Molecules.

Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution

A. Fitri, M. Benzakour, M. Mcharfi, 2021, Journal of Molecular Modeling.

Electronic structure and thermochemistry for monocarbides MC, MC+ and MC− (M=Zn, Cd, Hg): CCSD(T) and DFT works

A. T. Benjelloun, M. Benzakour, M. Mcharfi, 2022, Journal of the Indian Chemical Society.

Benzocarbazole-based D–Di–π–A dyes for DSSCs: DFT/TD-DFT study of influence of auxiliary donors on the performance of free dye and dye–TiO2 interface

A. Fitri, A. T. Benjelloun, M. Benzakour, 2021, Research on Chemical Intermediates.

Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications

A. Fitri, A. T. Benjelloun, M. Benzakour, 2022, Journal of Molecular Modeling.

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

M. Benzakour, M. Mcharfi, M. Bouachrine, 2017 .

Theoretical design and characterization of D-A1-A based organic dyes for efficient DSSC by altering promising acceptor (A1) moiety

A. Fitri, A. T. Benjelloun, M. Benzakour, 2021, Journal of Photochemistry and Photobiology A: Chemistry.

Molecular Design of D-π-A-A Organic Dyes Based on Triphenylamine Derivatives with Various Auxiliary Acceptors for High Performance DSSCs

A. Fitri, M. Benzakour, M. Mcharfi, 2019, Journal of Electronic Materials.

Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells.

Mohammed Bouachrine, A. Fitri, A. T. Benjelloun, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties

A. Fitri, M. Benzakour, M. Mcharfi, 2020, Research on Chemical Intermediates.

Theoretical Studies by Using the DFT and TD-DFT of the effect of the bridge formed of thienopyrazine in solar cells

M. Benzakour, M. Mcharfi, M. Bouachrine, 2015 .

DFT and TD-DFT calculations on thieno[2,3-b]indole-based compounds for application in organic bulk heterojunction (BHJ) solar cells

A. Fitri, M. Benzakour, M. Mcharfi, 2018, Research on Chemical Intermediates.

A strategy to enhance VOC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

A. Fitri, M. Benzakour, M. Mcharfi, 2023, New Journal of Chemistry.

Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells.

A. Fitri, M. Benzakour, M. Mcharfi, 2023, Journal of molecular graphics & modelling.

DFT-based QSAR Study of Substituted Pyridine-Pyrazole Derivatives as Corrosion Inhibitors in Molar Hydrochloric Acid

E. Ebenso, S. S. Al-Deyab, A. T. Benjelloun, 2014, International Journal of Electrochemical Science.

5‐Aminothiazolium Salts as Potential Cyclic Azomethine Ylides – Base‐Induced Intramolecular Cycloaddition Reactions of N‐(o‐Allylphenyl)‐ and N‐(o‐(Allyloxy)phenyl)‐Substituted Derivatives

P. Gall, A. T. Benjelloun, O. Guillou, 1998 .

Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules

A. Fitri, M. Benzakour, M. Mcharfi, 2024, Research on Chemical Intermediates.

Rational Design of New Small Derivatives of 2,2'-Bithiophene as Hole Transport Material for Perovskite Solar Cells.

M. Hachi, Souad El Khattabi, A. Benjelloun, 2024, Journal of fluorescence.

Theoretical investigations of structural, thermal properties and stability of the group 12 metal M(XH) isomers in atmosphere: M = (Zn, Cd, Hg) and XH = (OH, SH)

M. Benzakour, M. Mcharfi, A. Touimi Benjelloun, 2019, Theoretical Chemistry Accounts.

Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation

A. Fitri, M. Benzakour, M. Mcharfi, 2020 .