Keywords = NBO
Number of Articles: 10
1. Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study

Volume 10, Issue 1, Winter 2022, Pages 105-125

Nadia Benhalima; Moufida Touhami; Friha Khelfaoui; Fatima Yahia Cherif; Abdelkader Chouaih

Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study


2. Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study

Volume 10, Issue 1, Winter 2022, Pages 127-141

Mrinal Jyoti Bezbaruah; Ibrahim Ali; Benzir Ahmed; Pratyashee Barukial; Bipul Bezbaruah

Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study


3. Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin

Volume 8, Issue 1, Winter 2020, Pages 155-165

Mansour Azayez; Teffaha Fergoug; Noureddine Meddah-Araibi; Cherifa Zelmat; Youcef Bouhadda

Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin


4. Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine

Volume 6, Issue 3, Summer 2018, Pages 505-519

Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi

Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine


5. Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems

Volume 6, Issue 1, Winter 2018, Pages 15-29

Zahra --- Shariatinia

Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems