Keywords = DFT
Number of Articles: 16
1. Quantum chemical study of Hydroxychloroquine and Chloroquine drugs used as a treatment of COVID-19

Articles in Press, Accepted Manuscript, Available Online from 22 September 2020


Nadjib CHAFAI; Khalissa Benbouguerra; Salah Chafaa

2. Possible Sensing Ability of Boron Nitride Nanosheet and its Al– and Si–Doped Derivatives for Methimazole drug by Computational Study

Articles in Press, Accepted Manuscript, Available Online from 01 March 2021


Esmail Vessally; Parya Farajzadeh; Ezzatollah Najafi

5. Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics

Volume 40, Issue 1, January and February 2021, Pages 215-230


Collins Ugochukwu Ibeji; Ujam Oguejiofo; Charles Chukwuma Chime; Kovo Godfrey Akpomie; Chigozie John Onyinye Anarado; Olufemi Abiola Odewole; Maria Grishina; Valdimir Potemkin

6. Quantum Chemical Investigations on C14C10-Branched-Chain Glucoside Isomers Towards Understanding Self-Assembly

Volume 39, Issue 3, May and June 2020, Pages 257-269


Imene Bayach; Teng Yong Tan; Vijay Manickam Achari; Rauzah Hashim

7. Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

Volume 39, Issue 1, January and February 2020, Pages 233-242


Anoop Kumar Pandey; Vijay Narayan Mishra; Vijay Singh

8. Synthesis, Spectral Characterization and DFT Calculations of New Co(II) Complexes Derived from Benzimidazoles

Volume 38, Issue 5, September and October 2019, Pages 111-120


Zahra Safavi Rad; Mehdi Pordel; Abolghasem Davoodnia

9. Synthesis, Physico-Chemical, Hirschfield Surface and DFT/B3LYP Calculation of Two New Hexahydropyrimidine Heterocyclic Compounds

Volume 38, Issue 4, July and August 2019, Pages 59-68


Ismail Khalil Warad; Mohammed Al-Nuri; Oraib Ali; Ibrahim M. Abu-Reidah; Assem Barakat; Taibi Ben Hadda; Abdelkader Zarrouk; Smaail Radi; Rachid Touzani; Elmsellem Hicham

10. Adsorption of Aniline Toxic Gas on a BeO Nanotube

Volume 38, Issue 1, January and February 2019, Pages 43-48


Sahar Mohajeri; Mina Kamani; Ali Akbar Salari; Maziar Noei; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Nazanin Molaei

11. Computational Evaluation of Corrosion Inhibition of Four Quinoline Derivatives on Carbon Steel in Aqueous Phase

Volume 38, Issue 1, January and February 2019, Pages 185-200


Shirin Elmi; Mohammad Mehdi Foroughi; Maryam Dehdab; Mehdi Shahidi-Zandi

14. Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate

Volume 37, Issue 2, March and April 2018, Pages 117-131


Bhuvanendra Singh; Rajeev Singh; Bhoop Singh; Dilip Kumar

15. Adsorption of Phosphine on a BN Nanosurface

Volume 37, Issue 1, January and February 2018, Pages 39-45


Sahar Mohajeri; Maziar Noei; Ali Akbar Salari; Zeynab Hoseini; Nastaran Ahmadaghaei; Nazanin Molaei