Physical Chemistry Research

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

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

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

2. Synthesized of Novel Imidazole-derived Schiff Base as a Corrosion Inhibitor of Carbon Steel in Acidic Medium Supported by Electrochemical and DFT Studies

Volume 10, Issue 2, Spring 2022, Pages 179-194

Sajjad S. Al-Najjar; Asmaa Y. Al-Baitai

3. 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

4. The Effects of the Ionic Field Strength of Be2+, Mg2+, and Ca2+ and a Static Electric Field (SEF) on the Interaction Between Prothionamide and B12P12 Nanocage: A DFT and TD-DFT Study

Volume 10, Issue 1, Winter 2022, Pages 89-104

Mahdi Rezaei Sameti; H. Khani

5. 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

6. 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

7. 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

8. 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

9. Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies

Volume 8, Issue 4, Autumn 2020, Pages 689-703

Narmin Noorani; Abbas Mehrdad

10. 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

11. 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

12. 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

13. 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

14. 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

15. 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

16. 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

17. 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

18. Interaction of HCN Molecule with the Pristine and Al, S and Al & S Doped Beryllium Oxide Nanotube: A Computational Study

Volume 6, Issue 1, Winter 2018, Pages 31-43

Mahdi Rezaei Sameti; H. J. Behbahani

19. Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane

Volume 6, Issue 1, Winter 2018, Pages 133-142

Sadegh Afshari

20. 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

21. DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease

Volume 5, Issue 4, Autumn 2017, Pages 795-817

Julius Numbonui Ghogomu; Nyiang Kennet Nkungli

22. 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

23. 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

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

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

Mohammad Solimannejad; Motahareh Noormohammadbeigi

25. 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

Journal Archive

Volume 10 (2022)

Volume 9 (2021)

Volume 8 (2020)

Volume 7 (2019)

Volume 6 (2018)

Volume 5 (2017)

Volume 4 (2016)

Volume 3 (2015)

Volume 2 (2014)

Volume 1 (2013)