Keywords = DFT
Number of Articles: 32
1. Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin

Volume 10, Issue 1, Winter 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

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

Volume 9, Issue 4, Autumn 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

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

Volume 9, Issue 3, Summer 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

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

Volume 9, Issue 3, Summer 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

5. Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

Volume 9, Issue 2, Spring 2021, Pages 193-209

Sunil L. Dhonnar; Vishnu A Adole; Nutan V Sadgir; Bapu S Jagdale

Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

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

Volume 8, Issue 2, Spring 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

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

Volume 8, Issue 1, Winter 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

9. Novel N-heterocyclic Stannylenes (NHSns) Using DFT

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

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

Novel N-heterocyclic Stannylenes (NHSns) Using DFT

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

Volume 7, Issue 2, Spring 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

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

Volume 7, Issue 2, Spring 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

12. Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

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

Deepthi S; Anjali Jha; Ravi Shankar Kumar. Ch

Spectroscopic and FMO Studies of Cholesteryl Stereate Complexes for Electrooptical Activity

13. DFT Study of Adsorption of Lithium on Si, Ge-doped Divacancy Defected Graphene as Anode Material of Li-ion Battery

Volume 6, Issue 4, Autumn 2018, Pages 871-878

Mohammad Mohsen Loghavi; Hossein Mohammadi-Manesh; Rahim Eqra; Abdolmajid Ghasemi; Mohsen Babaiee

DFT Study of Adsorption of Lithium on Si, Ge-doped Divacancy Defected Graphene as Anode Material of Li-ion Battery

14. Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

Volume 6, Issue 3, Summer 2018, Pages 505-519

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

17. A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

Volume 5, Issue 4, Autumn 2017, Pages 737-754

Ludovid Ngouo Nogheu; Julius Numbonui Ghogomu; Nyiang Kennet Nkungli; Désiré Bikélé Mama; Elie Younang

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

19. Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study

Volume 5, Issue 1, Winter 2017, Pages 135-152

Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi

Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study

20. DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

Volume 4, Issue 4, Autumn 2016, Pages 619-626

Ali Shokuhi Rad

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

21. HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study

Volume 4, Issue 4, Autumn 2016, Pages 693-706

Mohammad Solimannejad; Motahareh Noormohammadbeigi

HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study

22. Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study

Volume 4, Issue 3, Summer 2016, Pages 315-332

Mohammad Solimannejad; Saeedeh Kamalinahad; Ehsan Shakerzadeh

Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study

24. The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

Volume 4, Issue 1, Winter 2016, Pages 1-15

Ali Ebrahimi; Hafez Razmazma; Hojat Samareh Delarami

The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

25. Optical Properties of Some Oligothiophene Derivatives: DFT Study

Volume 4, Issue 1, Winter 2016, Pages 35-46

Mohsen Oftadeh; Mahboobeh Moshfegh; Hassan Hadi Abdallah

Optical Properties of Some Oligothiophene Derivatives: DFT Study

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