Keywords = Density Functional Theory
Number of Articles: 6
Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results
Volume 2, Issue 1, January 2026, Pages 1-14
Babak Minaie; Reza Kalami; José Moreira de Sousa
Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers
Volume 2, Issue 1, January 2026, Pages 36-46
Laleh Khorshidi; Davood Farmanzadeh; Sima Esmailpour
Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems
Volume 1, Issue 1, June 2025, Pages 1-8
Laleh Khorshidi; Davood Farmanzadeh; Sima Esmailpour
Intramolecular hydrogen bond and tautomeric stability of 5-Bromo-salicylideneiminpo-ethylimino-pentan-2-one
Volume 1, Issue 1, June 2025, Pages 9-15
Vahidreza Darugar; Mahmood Akbari; Ali Reza Berenji
Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach
Volume 1, Issue 1, June 2025, Pages 16-21
Ayoub Kanaani; Mohammad Vakili; Mahmood Akbari
DFT study on interaction of triacetin with some chemical compounds in cigarette smoke
Volume 1, Issue 1, June 2025, Pages 30-43
Abdol Hossein Masoudi Gazi; Gholam Reza Moradi Robati
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