Physical Chemistry Research (PCR) - Articles List

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Physical Chemistry Research
Journal Archive
Volume Volume 7 (2019)
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: 64
1

Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study

Volume 7, Issue 2, Spring 2019, Page 235-243
Mehdi Ghambarian; Mohammad Ghashghaee; Zahra Azizi; Mahboobeh Balar
Influence of Surface Heterogeneities on Complexation of Ethylene with Active Sites of NiMCM-41 Nanocatalyst: A Density Functional Theory Study
2

Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA

Volume 6, Issue 4, Autumn 2018, Page 825-838
Ebrahim Azarhazin; Mohammad Izadyar; Mohammed Reza Housaindokht
Molecular Dynamics Simulation of Crocin and Dimethylcrocetin Interactions with DNA
3

QSAR, Docking and Molecular Dynamics Studies on the Piperidone-grafted Mono- and Bis-spiro-oxindole-hexahydropyrrolizines as Potent Butyrylcholinesterase Inhibitors

Volume 6, Issue 4, Autumn 2018, Page 685-711
Majid Amiri; Mostafa Fazli; Davood Ajloo
QSAR, Docking and Molecular Dynamics Studies on the Piperidone-grafted Mono- and Bis-spiro-oxindole-hexahydropyrrolizines as Potent Butyrylcholinesterase Inhibitors
4

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
5

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
6

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Volume 6, Issue 3, Summer 2018, Page 583-598
Forough Kalantari Fotooh; Mohammad Reza Nateghi; Mohsen Mohammadi
Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study
7

Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory

Volume 6, Issue 3, Summer 2018, Page 639-655
roya Ahmadi; Mohammad Reza Jalali Sarvestani
Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory
8

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
9

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
10

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
11

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
12

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
13

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
14

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
15

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
16

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
17

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
18

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
19

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
20

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
21

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
22

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)
23

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
24

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
25

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)
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