Home › Researcher directory › Mohammed Mcharfi
Mohammed Mcharfi
Affiliation : Sidi Mohamed Ben Abdellah University
- 69Publications (affiliation in Morocco)
- 82Total publications
- 2276Citations
- 28h-index
Research profile
Mohammed Mcharfi has 69 indexed publications (2004–2026). Their work appears mainly in “Journal of Molecular Modeling”, “Research on Chemical Intermediates” and “Journal of Photochemistry and Photobiology A Chemistry”. Their most cited article, “DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid” (2012), has been cited 295 times. 16 of these publications date from the last three years of activity. Their work is co-authored with at least 12 researchers, including institutions in Saudi Arabia.
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Create my free profile Add my publicationsResearch areas
- Photochemistry and Electron Transfer Studies
- TiO2 Photocatalysis and Solar Cells
- Organic Electronics and Photovoltaics
- Advanced Chemical Physics Studies
- Organic Light-Emitting Diodes Research
Publications (69)
- Theoretical Investigation of the Spectroscopy and Electronic Structure of Group 12 Metal Carbides and Nitrides
- Electronic structure, spectroscopic and thermochemical analysis of group 12 (Zn, Cd, Hg) mononitrides: A DFT/CCSD(T) comparison of MN, MN+ and MN− species
- Investigation of the influence of π-conjugated bridge on photovoltaic parameters in A 2 - π 2 -D- π 1 - A 1 dye sensitizers for efficient DSSCs
- Computational Analysis of Triazolone-Based Dyes in DSSCs: Exploring Acceptor Terminal for Enhanced Photovoltaic Performance
- Theoretical investigation of organic dyes for dye-sensitized solar cell applications: effect of auxiliary acceptor groups
- Density functional theory and molecular dynamics analysis of oxadiazole derivatives as corrosion inhibitors in hydrochloric acid media (HCl)
- Spectroscopic and Piezoelectric Characterization of Group 12 Diatomic Species: A DFT and CCSD(T) Study
- Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules
- A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs
- Computational studies of the influence of auxiliary acceptors in the D-A'-π-A structure of organic dyes on the photovoltaic performance of dye solar cells
- Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
- Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)
- The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation
- The effect of the introduction of internal acceptor and the variation of π-spacer groups in carbazole-based organic dyes on the photovoltaic performance of dye-sensitized solar cells: a DFT study
- DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications
- Computational Study of the Effect of Changing the Auxiliary Acceptor in D-A-π-A Structure Dyes on the Optoelectronic Properties of Dye-Sensitized Solar Cells (DSSCs)
- Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells
- Designing and Theoretical Study of Dibenzocarbazole Derivatives Based Hole Transport Materials: Application for Perovskite Solar Cells
- New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight
- Efficient tuning of various coumarin based donor dyes with diketopyrrolopyrrole by forming D-A′-π-A structure for high-efficiency solar cells: A DFT/ TD-DFT study
- Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs
- Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design
- A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs)
- Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis
- Computational study of new pyranylidene-based D-π-A-A dyes: Effect of the change of the auxiliary acceptor
- Theoretical design of new carbazole based organic dyes for DSSCs applications. A DFT/TD-DFT insight
- Theoretical investigation of the influence of π-spacer on photovoltaic performances in carbazole-based dyes for dye-sensitized solar cells applications
- DFT, DFTB and TD-DFT theoretical investigations of π-conjugated molecules based on thieno[2,3-b] indole for dye-sensitized solar cell applications
- Carbazole based D-πi-π-A dyes for DSSC applications: DFT/TDDFT study of the influence of πi-spacers on the photovoltaic performance
- A strategy to enhance V OC 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
- Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations
- Effects of the terminal donor unit on the photovoltaic parameters of benzocarbazole-based dyes for DSSCs: DFT/TD-DFT investigations
- Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications
- Effects of additional π-spacers on the photovoltaic properties of organic dyes for efficient dye-sensitized solar cells: a theoretical study
- Electronic structure and thermochemistry for monocarbides MC, MC+ and MC− (M=Zn, Cd, Hg): CCSD(T) and DFT works
- 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
- Efficient tuning of benzocarbazole based small donor molecules with D-π-A-π-D configuration for high-efficiency solar cells via π-bridge manipulation: A DFT/ TD-DFT study
- Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium
- 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
- Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation
- Theoretical design and characterization of D-A1-A based organic dyes for efficient DSSC by altering promising acceptor (A1) moiety
- Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties
- Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells
- DFT and TD-DFT study of novel triphenylamine based organic dyes for dye-sensitized solar cells
- Computational spectroscopy of diatomic tungsten carbide, WC
- DFT study of molecular properties , potential energy surface and Stability of the dioxide of the group 12 M(O2): M=Zn, Cd and Hg
- New small organic molecules based on thieno[2,3-b]indole for efficient bulk heterojunction organic solar cells: a computational study
- Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers
- Molecular Design of D-π-A-A Organic Dyes Based on Triphenylamine Derivatives with Various Auxiliary Acceptors for High Performance DSSCs
- DFT Theoretical Study of 5-(4-R-Phenyl)-1H-tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid
- Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors
- 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)
- DFT and TD-DFT calculations on thieno[2,3-b]indole-based compounds for application in organic bulk heterojunction (BHJ) solar cells
- 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
- The optoelectronic properties of organic materials based on triphenylamine that are relevant to organic solar photovoltaic cells
- The optoelectronic properties of new dyes based on thienopyrazine
- DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
- Theoretical investigations, spectroscopy and spin orbit couplings for heavy metal complexes MX (M=Hg, and X=H, O, S)
- Theoretical investigation of new thiazolothiazole-based D-π-A organic dyes for efficient dye-sensitized solar cell
- Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells
- DFT-based QSAR Study of Substituted Pyridine-Pyrazole Derivatives as Corrosion Inhibitors in Molar Hydrochloric Acid
- Electrochemical and Chemical Studies of some Benzodiazepine Molecules as Corrosion Inhibitors for Mild Steel in 1 M HCl
- Influence of N-N dimethyl formamide on electroless copper plating using hypophosphite as reducing agent
- DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells
- DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid
- DFT Study of 7-R-3methylquinoxalin-2(1H)-ones (R=H; CH3; Cl) as Corrosion Inhibitors in Hydrochloric Acid
- Investigation of Newly Pyridazine Derivatives as Corrosion Inhibitors in Molar hydrochloric Acid. Part III: Computational Calculations
- New materials based on thiazolothiazole and thiophene candidates for optoelectronic device applications: theoretical investigations
- Interactions of peptides with metallic cations. I. Complexes glycylglycine–M+ (M=Li, Na)
Publication venues
- Journal of Molecular Modeling × 8
- Research on Chemical Intermediates × 7
- Journal of Photochemistry and Photobiology A Chemistry × 5
- Computational and Theoretical Chemistry × 4
- International Journal of Electrochemical Science × 4
- Journal of the Indian Chemical Society × 3
Publications per year
- 20262
- 20255
- 20249
- 20239
- 202210
- 20214
- 20207
- 20196
- 20181
- 20173
Collaborations
Partner institutions : Université Moulay Ismail de Meknes · Université Ibn-Tofail · Mohamed I University · Université Sultan Moulay Slimane · Mohammed V University
Co-authors’ countries : Saudi Arabia
Co-authors
- Adil Touimi Benjelloun
- Asmae Fitri
- Mohammed Bouachrıne
- Omar Britel
- Ahmed Slimi
- M. Sfaira
- Souad Elkhattabi
- Hanane Etabti
- Mohamed Hachi
- N. Ezarfi
- Zineb El Adnani
- Mohamed Ebn Touhami
Bibliographic data from OpenAlex (open database).
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