Keywords = DFT
Number of Articles: 13
1. Quantum chemical investigations on C14C10-branched-chain glucoside isomers towards understanding self-assembly

Articles in Press, Accepted Manuscript, Available Online from 10 March 2019

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


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

Articles in Press, Accepted Manuscript, Available Online from 26 November 2018

Anoop Kumar Pandey; Vijay Narayan Mishra; Vijay Singh


3. Dehydroacetic acid-phenylhydrazone as a Potential Inhibitor for Wild-type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics

Articles in Press, Accepted Manuscript, Available Online from 01 October 2019

Collins Ibeji; Ujam Oguejiofo; Charles Chime; Chigozie Anarado; Maria Grishina


4. Theoretical Vibrational Analysis of Bidentate and Unidentate Coordination of Carbonate, Nitrate, Sulfate and Perchlorate Ions to a Metal

Articles in Press, Accepted Manuscript, Available Online from 09 February 2020

Fatih Ucun; ahmet Tokatlı


5. Synthesis, spectral characterization and DFT calculations of new Co(II) complexes derived from benzimidazoles

Articles in Press, Accepted Manuscript, Available Online from 01 September 2018

Zahra Safavi Rad; Mehdi Pordel; Abolghasem Davoodnia


6. 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


7. 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


8. 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


9. Novel Schiff Bases of Pyrrole: Synthesis, Experimental and Theoretical Characterizations, Fluorescent Properties and Molecular Docking

Volume 37, Issue 6, November and December 2018, Pages 59-72

Maryam Khashi; Safar Ali Beyramabadi; Azar Gharib


11. 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


12. 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