Physical Chemistry Research (PCR) - Articles List

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Physical Chemistry Research
Journal Archive
Volume Volume 5 (2017)
Volume Volume 4 (2016)
Volume Volume 3 (2015)
Volume Volume 2 (2014)
Volume Volume 1 (2013)
Main Subjects = Computational Chemistry
Number of Articles: 46
1

Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)

Volume 5, Issue 4, Autumn 2017, Page 681-689
Marjan A. Rafiee
Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)
2

Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View

Volume 5, Issue 4, Autumn 2017, Page 709-725
Mina Ghiasi; Bahare Noohi; Mansour Zahedi
Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View
3

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives

Volume 5, Issue 4, Autumn 2017, Page 737-754
Ludovid Ngouo Nogheu; Julius Numbonui Ghogomu; Nyiang Kennet Nkungli; Désiré Bikélé Mama; Elie Younang
A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives
4

Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory

Volume 5, Issue 4, Autumn 2017, Page 617-627
Roya Ahmadi; Maryam Ebrahimikia
Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory
5

Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study

Volume 5, Issue 3, Summer 2017, Page 425-437
Mohammad Izadyar; Mohammad Khavani
Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
6

Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)

Volume 5, Issue 3, Summer 2017, Page 483-496
Leila Karami; Elham Tazikeh-Lemeski; Ali Akbar Saboury
Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)
7

Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study

Volume 5, Issue 3, Summer 2017, Page 601-615
Ali Haidar Pakiari; Fazlolah Eshghi
Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study
8

The Length Dependent Activity of Oximes on Reactivation of Tabun Inhibited Acetylcholinesterase; A Theoretical Study

Volume 5, Issue 2, Spring 2017, Page 309-315
Davood Farmanzadeh; Hamid Rezainejad
The Length Dependent Activity of Oximes on Reactivation of Tabun Inhibited Acetylcholinesterase; A Theoretical Study
9

Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer

Volume 5, Issue 2, Spring 2017, Page 239-251
Bilal Achouri; Yamina Belmiloud; Meziane Brahimi
Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer
10

Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study

Volume 5, Issue 1, Winter 2017, Page 135-152
Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi
Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study
11

The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound

Volume 5, Issue 1, Winter 2017, Page 57-68
Azadeh Khanmohammadi; Fatemeh Ravari
The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound
12

Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts

Volume 5, Issue 1, Winter 2017, Page 1-11
Hamed Moradmand Jalali
Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts
13

A Computational Study on the Stability of Dapdiamide D Conformers

Volume 4, Issue 4, Autumn 2016, Page 567-581
Roghayeh Roghayeh Majdan‒Cegincara; Rahim Ghadari; Rahim Hosseinzadeh-Khanmiri
A Computational Study on the Stability of Dapdiamide D Conformers
14

DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene

Volume 4, Issue 4, Autumn 2016, Page 619-626
Ali Shokuhi Rad
DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene
15

Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory

Volume 4, Issue 4, Autumn 2016, Page 607-617
Zohreh Ahadi; Yavar Taghipour Azar; Muhammad Shadman
Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
16

Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution

Volume 4, Issue 4, Autumn 2016, Page 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
17

Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing

Volume 4, Issue 3, Summer 2016, Page 427-440
Nazanin Noroozi-Shad; Mostafa Gholizadeh; Mohammad Izadyar
Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing
18

Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression

Volume 4, Issue 3, Summer 2016, Page 391-405
Ali Akbar Mirzaei; Somayeh Golestan; Seyed-Masoud Barakati
Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression
19

Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes

Volume 4, Issue 3, Summer 2016, Page 451-467
Fahimeh Shojaie
Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes
20

Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols

Volume 4, Issue 2, Spring 2016, Page 173-181
Forough Kalantari Fotooh; Maryam Baharizadeh
Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols
21

Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study

Volume 4, Issue 2, Spring 2016, Page 231-243
Fatemeh Houshmand; Seifollah Jalili; Jeremy Schofield
Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study
22

Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds

Volume 4, Issue 1, Winter 2016, Page 61-71
Saadi Saaidpour
Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds
23

DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes

Volume 4, Issue 1, Winter 2016, Page 95-107
Reza Behjatmanesh-Ardakani
DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes
24

A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols

Volume 4, Issue 1, Winter 2016, Page 73-82
Mohammad Izadyar; Ramesh Kheirabadi
A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols
25

Optical Properties of Some Oligothiophene Derivatives: DFT Study

Volume 4, Issue 1, Winter 2016, Page 35-46
Mohsen Oftadeh; Mahboobeh Moshfegh; Hassan Hadi Abdallah
Optical Properties of Some Oligothiophene Derivatives: DFT Study
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