Volume & Issue: Volume 4, Issue 4, Autumn 2016, Pages 519-818 

Regular Article

1. QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic

Pages 519-530

Elham Barani; Mohammad Izadyar; Mohammad Reza Housaindokht

QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic


5. A Computational Study on the Stability of Dapdiamide D Conformers

Pages 567-581

Roghayeh Roghayeh Majdan‒Cegincara; Rahim Ghadari; Rahim Hosseinzadeh-Khanmiri

A Computational Study on the Stability of Dapdiamide D Conformers


6. Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions

Pages 583-589

Mohammad Solimannejad; Seyyedeh Marziyeh Hosseini; Abedin Zebardasti

Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions


7. Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study

Pages 591-605

Mohammad Solimannejad; Hamidreza Jouypazadeh; Saeedeh Kamalinahad; Motahareh Noormohammadbeigi

Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study


12. PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods

Pages 655-662

Majid Farahmandjou; Sarvin Honarbakhsh; Saeid Behrouzinia

PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods


13. Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model

Pages 663-671

Hossein Fakhraian; Morteza Salimi; Bahman Zarenezhad; Ebrahim Choobdari

Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model


15. HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study

Pages 693-706

Mohammad Solimannejad; Motahareh Noormohammadbeigi

HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study