Keywords = DFT
Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K)

Volume 7, Issue 2, March 2024, Pages 173-184

10.22034/crl.2024.392027.1219

Saeedeh Kamalinahad; Haider Radhi Saud; Hala Bashir; Talal Aziz Qassem; Hayder Tariq

Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K)


Computational Study on the Al3+ Substitution and Porous Agent Effect on Geopolymer Foams Formation

Volume 7, Issue 1, February 2024, Pages 141-147

10.22034/crl.2024.427973.1263

Patouossa Issofa; Nouping Fekoua Joelle Nadia; Kenmogne Titchio Joseline Flore; Kamseu Elie; Gouet Bebga; Rossignol Sylvie; Mbouombouo Ndassa Ibrahim; Eric Ngebichie Njankwa Njabon


A Theoretical Study of X-H⋯C and X-H⋯π Interactions Between Substituted Benzene Derivatives and HF, HCl and HBr: AIM, NBO and NMR Analyses

Volume 6, Issue 4, December 2023, Pages 479-493

10.22034/crl.2023.416728.1249

Hala Bahir; Saad khudhur Mohammed; Afaa Mohammed Ibrahim; Ali Adhab Hussein; Azadeh Khanmohammadi


Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies

Volume 3, Issue 4, October 2020, Pages 175-179

10.22034/crl.2020.110451

Mohammad Reza Jalali Sarvestani; Roya Ahmadi; Behnam Farhang Rik


Boron nitride nanocone as an adsorbent and senor for Ampicillin: A Computational Study

Volume 3, Issue 3, May 2020, Pages 110-116

10.22034/crl.2020.233274.1061

Zohreh Doroudi; Mohammad Reza Jalali Sarvestani


Thermodynamics and kinetics of 1-fluoro-2-methoxypropane vs Bromine monoxide radical (BrO): A computational view

Volume 2, Issue 3, October 2019, Pages 107-117

10.22034/crl.2019.185789.1013

Rufai Abubakar Mohammed; Uzairu Adamu; Uba Sani; Shallangwa Adamu Gideon; Azeh Yakub

Thermodynamics and kinetics of 1-fluoro-2-methoxypropane vs Bromine monoxide radical (BrO): A computational view


Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures

Volume 1, Issue 2, October 2018, Pages 45-48

10.22034/crl.2018.85215

Musa Heidari Nezhad Janjanpour; Mahshad Vakili; Shahla Daneshmehr; Khodadad Jalalierad; Fatemeh Alipour

Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures