physical chemistry research سال:2017 - دوره:5

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physical chemistry research
سال:2017 - دوره:5 - شماره:4

A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives - صفحه:737-754 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 - صفحه:771-781 Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) - صفحه:681-689 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 - صفحه:617-627 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 - صفحه:795-817 Diesel Oil Upgradation by Ultrasound Irradiation: A Study on the Effects of Main Operational Parameters - صفحه:691-707 Empirical Potential Energy Curve for the Ground State of CaH from a Multiisotopologue Direct Potential Fit Analysis - صفحه:643-658 Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K - صفحه:783-794 Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study - صفحه:727-736 N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels - صفحه:819-830 Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies - صفحه:659-679 Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid - صفحه:629-641 Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View - صفحه:709-725 The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study - صفحه:831-839 Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol - صفحه:755-769