Keywords = DFT
Hg(II) complexes constructed from indazole ligands as new heterogeneous catalyst for the Biginelli/Transesterification reaction: Synthesis and quantum-chemical investigations

Articles in Press, Accepted Manuscript, Available Online from 22 December 2021


Elaheh Alikhani; Mehdi Pordel; Safar Ali Beyramabadi; Abolghasem Davoodnia

Theoretical study on the interaction of O2 over the 110 surface of Au and its effect on the reaction of CN-

Articles in Press, Accepted Manuscript, Available Online from 08 June 2022


Hossein Nourmohamadi; Bahram Rezaei

Density functional theory study of anticancer/nanocone in biological interaction

Articles in Press, Accepted Manuscript, Available Online from 24 July 2022


Yasaman Najibzadeh Vameghabadi; Enayatollah Sheikhhosseini; Mohammad Reza Akhgar; Sayed Ali Ahmadi

Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19

Volume 41, Issue 1, January 2022, Pages 27-36


Nadjib Chafai; Khalissa Benbouguerra; Salah Chafaa; Abdelkader Hellal

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

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

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

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

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

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

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

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

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