Physical Chemistry Research (PCR) - Articles List

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Physical Chemistry Research
Journal Archive
Volume Volume 6 (2018)
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: 59
1

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

Volume 6, Issue 3, Summer 2018, Page 505-519
Saeideh Yahyaei; Esmaeil Vessally; Mohammad Mahmoodi Hashemi
Experimental and Theoretical Studies on a Derivative of Tetrahydro-1H-Benzodiazepine
2

A Novel QSAR Model for the Evaluation and Prediction of (E)-N’-Benzylideneisonicotinohydrazide Derivatives as the Potent Anti-mycobacterium Tuberculosis Antibodies Using Genetic Function Approach

Volume 6, Issue 3, Summer 2018, Page 479-492
Shola Elijah Adeniji; Sani Uba; Adamu Uzairu
A Novel QSAR Model for the Evaluation and Prediction of (E)-N’-Benzylideneisonicotinohydrazide Derivatives as the Potent Anti-mycobacterium Tuberculosis Antibodies Using Genetic Function Approach
3

Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers

Volume 6, Issue 3, Summer 2018, Page 463-478
Abbass Dadras; Mohammad Reza Nateghi; Frough Kalantari-Fotooh
Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
4

Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine

Volume 6, Issue 2, Spring 2018, Page 263-285
Fatima Yahia Cherif; Okkacha Bensaid; Asmaa Mostefai; Ali Rahmouni
Comparative Computational Studies of 1,4-Diformyl-piperazine and 1,4-Dithionyl-Piperazine
5

Anion˗π and Intramolecular Hydrogen Bond Interactions in the Various Complexes of 1,3,5-Triamino-2,4,6-trinitrobenzene with H-, F-, Cl- and Br- Anions

Volume 6, Issue 2, Spring 2018, Page 251-262
Omid Rezvani Rad; Alireza Nowrozi
Anion˗π and Intramolecular Hydrogen Bond Interactions in the Various Complexes of 1,3,5-Triamino-2,4,6-trinitrobenzene with H-, F-, Cl- and Br- Anions
6

Interaction of HCN Molecule with the Pristine and Al, S and Al & S Doped Beryllium Oxide Nanotube: A Computational Study

Volume 6, Issue 1, Winter 2018, Page 31-43
Mahdi Rezaei Sameti; H. J. Behbahani
Interaction of HCN Molecule with the Pristine and Al, S and Al & S Doped Beryllium Oxide Nanotube: A Computational Study
7

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

Volume 6, Issue 1, Winter 2018, Page 209-223
Ikechukwu Ogadimma Alisi; Adamu Uzairu; Stephen Eyije Abechi; Sulaiman Ola Idris
Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm
8

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

Volume 6, Issue 1, Winter 2018, Page 15-29
Zahra --- Shariatinia
Bonding of Phosphoramides onto B-C59 Nanostructure as Drug Delivery Systems
9

Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures

Volume 6, Issue 1, Winter 2018, Page 67-82
Samie Salehi; Mohammad Izadyar; Amir Shokooh Saljooghi
Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures
10

DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube

Volume 6, Issue 1, Winter 2018, Page 115-132
Maryam Hesabi; Reza Behjatmanesh-Ardakani*
DFT Study of N-hydroxyurea Adsorption Behavior onto Pristine and Iron-doped Single-walled Carbon Nanotube
11

N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels

Volume 5, Issue 4, Autumn 2017, Page 819-830
Nazanin Mohebi; Mohammad Zaman Kassaee
N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels
12

Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes

Volume 5, Issue 4, Autumn 2017, Page 771-781
Elahe Parvini; Morteza Vatanparast; Leila Saedi
Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes
13

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
14

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
15

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
16

DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease

Volume 5, Issue 4, Autumn 2017, Page 795-817
Julius Numbonui Ghogomu; Nyiang Kennet Nkungli
DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease
17

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)
18

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
19

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
20

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)
21

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
22

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
23

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
24

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
25

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
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