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Works (37)

Molecular docking, elucidating the regiospecificity and the mechanism of [3+2] cycloloaddition reaction between azidobenzene and propiolaldehyde

Current Chemistry Letters
2024 | Journal article
Contributors: Kamal Ryachi; Ali Barhoumi; Mhamed Atifa; Aslı Eşme; Abdessamad Tounsi; Mohammed El idrissi; Abdellah Zeroual
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Web of Science Researcher Profile Sync

Solvent effects on spectroscopic, electronic, and topological analyses, Hirshfeld surface, ADME, and molecular docking studies on antiviral pyridine carboxamide derivatives

Journal of Molecular Liquids
2024 | Journal article
Contributors: Esme, Asli; Kwiatek, Dorota; Hnatejko, Zbigniew
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Web of Science Researcher Profile Sync

Synthesis of some ribonucleosides derivatives and molecular docking analysis against variant corona virus omicrone

Current Chemistry Letters
2024 | Journal article
Contributors: Driss Ouzebla; Najia Ourhriss; Aslı Eşme; Mohamed El idrissi; Abdellah Zeroual
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Investigation of Pre-service Teachers' Environmental Ethics Awareness and Attitudes towards Sustainable Environment

Anadolu Üniversitesi Eğitim Fakültesi Dergisi
2024-04-29 | Journal article
Contributors: Birsen Berfu Akaydın; Aslı Eşme
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Crossref

Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3+2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine

Chemistry Africa
2023 | Journal article
Contributors: Asserne, Fatima; Ouahdi, Zineb; Hakmaoui, Yassine; Esme, Asli; Abouricha, Said; Abdellaoui, Habib El Alaoui; Syed, Asad; Zeroual, Abdellah
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Correction: Molecular Docking, Regio, Chemo and Stereoselectivity Study of the [3 + 2] Cycloaddition Reaction Between Pyridazi-3-one and Nitrilimine

Chemistry Africa
2023-09-05 | Journal article
Part of ISSN: 2522-5758
Part of ISSN: 2522-5766
Contributors: Fatima Asserne; Zineb Ouahdi; Yassine Hakmaoui; Asli Eşme; Said Abouricha; Habib El Alaoui Abdellaoui; Asad Syed; Abdellah Zeroual
Source: Self-asserted source
asli esme

4-(4-methoxyphenyl)-6-methyl-3-phenyl-4H-1,2,4-oxadiazin-5(6H)-one: Synthesis, crystal structure, Hirshfeld surface analysis, noncovalent, ADMET studies and biological evaluation

Journal of Molecular Structure
2023-06 | Journal article
Part of ISSN: 0022-2860
Contributors: Aslı Eşme; Yesim Saniye Kara
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol

Structural Chemistry
2023-04 | Journal article
Part of ISSN: 1040-0400
Part of ISSN: 1572-9001
Contributors: Aslı Eşme
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Efficient One-Pot Synthesis of Indolhydroxy Derivatives Catalyzed by SnCl2, DFT Calculations and Docking Study

Chemistry Africa
2022-08 | Journal article
Part of ISSN: 2522-5758
Part of ISSN: 2522-5766
Contributors: Yassine Hakmaoui; Aslı Eşme; Rahhal El Ajlaoui; M.E. BELGHITI; Abdellah Zeroual; El Mostapha Rakib
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

TDOS/PDOS/OPDOS, reduced density gradient (RDG) and molecular docking studies of [3-(3-bromophenyl)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene) diacetate

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi
2022-01-05 | Journal article
Contributors: Yeşim Saniye KARA; Aslı EŞME; Seda SAGDİNC
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Crossref

Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2

Journal of Molecular Structure
2021-11 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Divulging the regioselectivity of epoxides in the ring-opening reaction, and potential himachalene derivatives predicted to target the antibacterial activities and SARS-CoV-2 spike protein with docking study

Journal of Molecular Structure
2021-11 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 3)‎

Molecular Docking, Topological Analysis and Vibrational Studies on N-(2-Bromoethyl) Succinimide: Antidepressant Agent

Letters in Organic Chemistry
2021-10 | Journal article
Contributors: Aslı Eşme
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Crossref
grade
Preferred source (of 2)‎

The Crystal Structure, Spectral, and Density Functional Theory Studies of [3-(3-Bromophenyl)-cis-4,5-Dihydroisoxazole-4,5-Diyl]bis(Methylene)Diacetate

Journal of Applied Spectroscopy
2021-07-16 | Journal article
Part of ISSN: 0021-9037
Part of ISSN: 1573-8647
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

EXPERIMENTAL AND THEORETICAL STUDY OF THE SUBSTITUENT TYPE AND POSITION EFFECTS ON 3-(SUBSTITUTED PHENYL)-CIS-(4,5-DIHYDROISOXAZOLE- 4,5-DIYL)BIS(METHYLENE)DIACETATE DERIVATIVES

Journal of Structural Chemistry
2021-06 | Journal article
Part of ISSN: 0022-4766
Part of ISSN: 1573-8779
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Synthesis of 4-(4-ethyl-phenyl)-3-(4-methyl-phenyl)-1,2,4-oxadiazol-5(4H)-one and 4-(4-ethyl-phenyl)-3-(4-methyl-phenyl)-1,2,4-oxadiazole-5(4H)-thione and solvent effects on their infrared spectra in organic solvents

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
2021-04 | Journal article
Part of ISSN: 1386-1425
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions

Journal of Molecular Graphics and Modelling
2021-01 | Journal article
Part of ISSN: 1093-3263
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

Organics
2021-01 | Journal article | Author
Contributors: Mohammed El Idrissi; Mohamed El Ghozlani; asli esme; Mar Ríos-Gutiérrez; Anas Ouled Aitouna; Mohammed Salah; Habib El Alaoui El Abdallaoui; Abdellah Zeroual; mazoir noureddine; Luis R. Domingo
Source: check_circle
Multidisciplinary Digital Publishing Institute
grade
Preferred source (of 3)‎

Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile

Spectroscopy Letters
2021-01-02 | Journal article
Part of ISSN: 0038-7010
Part of ISSN: 1532-2289
Source: Self-asserted source
asli esme
grade
Preferred source (of 3)‎

ÖĞRETMEN ADAYLARININ ÇEVRE SORUNLARI ve YENİLENEBİLİR ENERJİYE YÖNELİK FARKINDALIK DÜZEYLERİNİN İNCELENMESİ

International Journal of Social Humanities Sciences Research (JSHSR)
2021-01-01 | Journal article
Part of ISSN: 2459-1149
Contributors: Aslı EŞME
Source: Self-asserted source
asli esme

Spectroscopic, Hirshfeld Surface Analysis, and Molecular Docking Studies on Potent Anti‐Inflammatory and Analgesic Activity Methyl 3‐methyl‐2‐((pyridin‐2‐ylcarbonyl)amino)Benzoate

ChemistrySelect
2020-03-20 | Journal article
Part of ISSN: 2365-6549
Part of ISSN: 2365-6549
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Experimental (FT-IR, FT-Raman, and UV-Vis) and quantum chemical calculations on monomer and dimer structures of 1-hydroxy-2-naphthoic acid using the DFT and TD-DFT methods

Indian Journal of Pure and Applied Physics
2019 | Journal article
Contributors: Esme, A.
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Experimental (FT-IR, FT-Raman, and UV-Vis) and quantum chemical calculations on monomer and dimer structures of 1-hydroxy-2-naphthoic acid using the DFT and TD-DFT methods

INDIAN JOURNAL OF PURE & APPLIED PHYSICS
2019 | Journal article
Source: Self-asserted source
asli esme

Conformational, spectroscopic (FT-IR, FT-Raman, and UV-Vis), and molecular docking studies of N-(2-hydroxyethyl) succinimide

Journal of Molecular Structure
2019-11 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Acta Physica Polonica A
2019-09 | Journal article
Part of ISSN: 1898-794X
Part of ISSN: 0587-4246
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide

Spectroscopy Letters
2019-08-09 | Journal article
Part of ISSN: 0038-7010
Part of ISSN: 1532-2289
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

Journal of Molecular Structure
2018-06 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Molecular structures, spectroscopic (FT–IR, NMR, UV) studies, NBO analysis and NLO properties for tautomeric forms of 1,3-dimethyl-5-(phenylazo)-6-aminouracil by density functional method

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
2018-01 | Journal article
Part of ISSN: 1386-1425
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Quantum Chemical Calculations of the Spectroscopic Properties and Nonlinear Optical Activity of 2,6-Dibromo-3-Chloro-4-Fluoroaniline

Journal of Applied Spectroscopy
2018-01 | Journal article
Part of ISSN: 0021-9037
Part of ISSN: 1573-8647
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Quantum chemical calculations on the geometrical, conformational, spectroscopic (FTIR, FT-Raman) analysis and NLO activity of milrinone [5-cyano-2-methyl-(3,4 '-bipyridin)-6(1h)-one] by using hartree-fock and density functional methods

Indian Journal of Pure and Applied Physics
2017 | Journal article
Contributors: Esme, A.
Source: check_circle
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Quantum chemical calculations on the geometrical, conformational, spectroscopic (FTIR, FT-Raman) analysis and NLO activity of milrinone [5-cyano-2-methyl-(3,4'-bipyridin)-6(1h)-one] by using hartree-fock and density functional methods

Journal Of Applied Spectroscopy
2017 | Journal article
Source: Self-asserted source
asli esme

Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4–pyridazinecarboxylic acid by HF and DFT methods

Journal of Molecular Structure
2017-11 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Theoretical Studies of Molecular Structures, Infrared Spectra, NBO and NLO Properties of Some Novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone Dyes

Acta Physica Polonica A
2016-12 | Journal article
Part of ISSN: 0587-4246
Part of ISSN: 1898-794X
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Experimental and theoretical studies on Sudan Red G [1-(2-methoxyphenylazo)-2-naphthol] and its Cu(II) coordination compound

Journal of Molecular Structure
2014-10 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

The vibrational studies and theoretical investigation of structure, electronic and non-linear optical properties of Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol]

Journal of Molecular Structure
2013-09 | Journal article
Part of ISSN: 0022-2860
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives

Protection of Metals and Physical Chemistry of Surfaces
2012-11 | Journal article
Part of ISSN: 2070-2051
Part of ISSN: 2070-206X
Source: Self-asserted source
asli esme
grade
Preferred source (of 2)‎

Theoretical and vibrational studies of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin)

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
2010-04 | Journal article
Part of ISSN: 1386-1425
Source: Self-asserted source
asli esme
grade
Preferred source (of 3)‎

Peer review (71 reviews for 16 publications/grants)

Review activity for Computational and theoretical chemistry. (2)
Review activity for JMR. (1)
Review activity for Journal of biomolecular structure and dynamics. (1)
Review activity for Journal of molecular liquids. (18)
Review activity for Journal of molecular structure. (7)
Review activity for Journal of molecular structure. (2)
Review activity for Journal of molecular structure. (2)
Review activity for Journal of the Indian Chemical Society. (3)
Review activity for Molecular crystals and liquid crystals. (2)
Review activity for Molecular simulation. (1)
Review activity for Phase transitions. (1)
Review activity for Polycyclic aromatic compounds. (8)
Review activity for Spectrochimica acta. (1)
Review activity for Spectroscopy letters. (20)
Review activity for Structural chemistry. (1)
Review activity for Structural chemistry. (1)