Keywords = DFT
Number of Articles: 45
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment

Volume 12, Issue 1, March 2024, Pages 205-217

Oday H. R. Al-Jeilawi; Huda N. Al-Ani; Alaa Al-Zahra; Khitam T. A. Al-Sultani

Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment

Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride

Volume 11, Issue 3, September 2023, Pages 511-525

Jalil Zakaria; El Hassan El Karni; Tarik EL Ouafy; Malika Echajia; Mbarki Mohamed; Mustapha Oubenali

Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride

DFT Study on the Carcinogenicity of some Common Polycyclic Aromatic Hydrocarbons (PAH)

Volume 11, Issue 3, September 2023, Pages 537-548

Ibrahim Ali; Benzir Ahmed; pratyashee Barukial; Mrinal Jyoti Bezbaruah; Madhab Upadhyaya; Hirak Jyoti Kalita; Partha Pratim Deka; Bipul Bezbaruah

DFT Study on the Carcinogenicity of some Common Polycyclic Aromatic Hydrocarbons (PAH)

New Insights in the Use of Boron Nitrogen Nanotubes as Cisplatin Nanovector

Volume 11, Issue 2, June 2023, Pages 253-265

Fatima Zohra Assas; Yamina Belmiloud; Mohamed Lamine Abdelatif; Moussa Sehailia; Amal Rabahi; Meziane Brahimi; Bahoueddine Tangour

New Insights in the Use of Boron Nitrogen Nanotubes as Cisplatin Nanovector

Insights into the Electronic Properties of Coumarins: A Comparative Study Synthesis, Characterization, and Theoretical Study of New Peptides Obtained by Opening Reactions of Sulfahydantoins

Volume 11, Issue 2, June 2023, Pages 341-352

Bouchouk Djamel; Abbaz Tahar; Azouz Mounir; Bendjeddou Amel; Gouasmia Abdelkrim; Villemin Didier

Insights into the Electronic Properties of Coumarins: A Comparative Study Synthesis, Characterization, and Theoretical Study of New Peptides Obtained by Opening Reactions of Sulfahydantoins

Identification of a Potential Thiazole Inhibitor Against Biofilms by 3D QSAR, Molecular Docking, DFT Analysis, MM-PBSA Binding Energy Calculations, and Molecular Dynamics Simulation

Volume 11, Issue 2, June 2023, Pages 369-389

Kamal Tabti; Halima Hajji; Abdelouahid Sbai; Hamid Maghat; Mohammed Bouachrine; Tahar Lakhlifi

Identification of a Potential Thiazole Inhibitor Against Biofilms by 3D QSAR, Molecular Docking, DFT Analysis, MM-PBSA Binding Energy Calculations, and Molecular Dynamics Simulation

Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Volume 10, Issue 3, September 2022, Pages 333-344

Selvaraj S; Ram Kumar A; Ahilan T; Kesavan M; Goncagul Serdaroglu; Rajkumar P; Mani M; Gunasekaran S; Kumaresan S

Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin

Volume 10, Issue 1, March 2022, Pages 69-87

Nouioua Hadjer; Abbaz Tahar; Harkati Brahim; Gouasmia Abdelkrim; Villemin Didier

Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin

The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study

Volume 9, Issue 4, December 2021, Pages 623-636

Elham Sadat Fatemi; Mohammad Solimannejad

The Electronic Response of Pristine, Si, and Al-doped B12N12 Nanocage to an Ecstasy Drug: A DFT Study

Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study

Volume 9, Issue 3, September 2021, Pages 373-384

Safia Bouhara; Dalila Hammoutène

Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study

Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors

Volume 9, Issue 3, September 2021, Pages 385-412

J. Maowa; M.A. Hosen; A. Alam; K. M. Rana; Y. Fujii; Y. Ozeki; S. M. A. Kawsar

Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors

Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies

Volume 8, Issue 2, June 2020, Pages 297-311

Misbaudeen Abdul-Hammed; Banjo Semire; Samuel Adewale Adegboyega; Abel Kolawole Oyebamiji; Temitayo Ayodele Olowolafe

Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies

Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study

Volume 8, Issue 1, March 2020, Pages 91-110

Samie Salehi; Seyed Mojtaba Mashmoul Moghadam; Mojtaba Tarin; Amir Shokooh Saljooghi

Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study

Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Volume 7, Issue 3, September 2019, Pages 511-521

Amir Hosein Zamanzadeh; Nazanin Mohebi; Mohammad Zaman Kassaee; Peter Cummings; Kun Dong

Novel N-heterocyclic Stannylenes (NHSns) Using DFT

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Volume 7, Issue 2, June 2019, Pages 235-243

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Volume 7, Issue 2, June 2019, Pages 435-447

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar

Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

Volume 7, Issue 1, March 2019, Pages 27-36

Deepthi S; Anjali Jha; Ravi Shankar Kumar. Ch

Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

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