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
Pages 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](data/pcr/coversheet/551498739936.jpg)
Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid
Pages 629-641
Fatemeh Ravari, Monireh Shoghi Toosi, Zinat Gordi, Rahele Rahbarian, Morteza Fazeli
Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis
Pages 643-658
Alireza Shayesteh, Ehsan Ghazizadeh
Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies
Pages 659-679
Iman Akbartabar, Mohammad Esmail Yazdanshenas, Habib-Allah Tayebi, Navid Nasirizadeh
Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC)
Pages 681-689
Marjan A. Rafiee
Diesel Oil Upgradation by Ultrasound Irradiation: A Study on the Effects of Main Operational Parameters
Pages 691-707
Arash Shamseddini, Fereidun Esmaeilzadeh, Dariush Mowla
Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View
Pages 709-725
Mina Ghiasi, Bahare Noohi, Mansour Zahedi
Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study
Pages 727-736
Samira Shirvani, Mohammad Ghashghaee
A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives
Pages 737-754
Ludovid Ngouo Nogheu, Julius Numbonui Ghogomu, Nyiang Kennet Nkungli, Désiré Bikélé Mama, Elie Younang
Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
Pages 755-769
Sayeydmosatfa Habibi-khorassani, Mehdi Shahraki, Simin Narouei, Mohammad AnsariFard, Ali Hatami
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
Pages 771-781
Elahe Parvini, Morteza Vatanparast, Leila Saedi
Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K
Pages 783-794
Nazanin Zahra Norouzi, Mohammad Ali Bagherinia
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
Pages 795-817
Julius Numbonui Ghogomu, Nyiang Kennet Nkungli
N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels
Pages 819-830
Nazanin Mohebi, Mohammad Zaman Kassaee
The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study
Pages 831-839
Maryam Farsad, MohammadReza Elahifard, Reza Behjatmanesh-Ardakani
