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
Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution
Pages 531-538
seyed Morteza Mousavi-khoshdel, Masoumeh Molaei, Mina Ghiasi
![Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution](data/pcr/coversheet/701465684339.jpg)
Electron Ionization of Serine and Threonine: a Discussion about Peak Intensities
Pages 539-551
Bahman Farajmand, Hamed Bahrami
Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism
Pages 553-565
Samira Peymani, Mohammad Izadyar, Ali Nakhaeipour
A Computational Study on the Stability of Dapdiamide D Conformers
Pages 567-581
Roghayeh Roghayeh Majdan‒Cegincara, Rahim Ghadari, Rahim Hosseinzadeh-Khanmiri
Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions
Pages 583-589
Mohammad Solimannejad, Seyyedeh Marziyeh Hosseini, Abedin Zebardasti
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
Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
Pages 607-617
Zohreh Ahadi, Yavar Taghipour Azar, Muhammad Shadman
DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene
Pages 619-626
Ali Shokuhi Rad
A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants
Pages 627-641
Mohammad Solimannejad
Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
Pages 643-654
Narjes Gerayeli, Mohsen Tafazzoli, Mina Ghiasi
PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods
Pages 655-662
Majid Farahmandjou, Sarvin Honarbakhsh, Saeid Behrouzinia
Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model
Pages 663-671
Hossein Fakhraian, Morteza Salimi, Bahman Zarenezhad, Ebrahim Choobdari
Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure
Pages 673-691
Avatef Handali, Sina Kianersi
HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study
Pages 693-706
Mohammad Solimannejad, Motahareh Noormohammadbeigi
