Vol. 94, No. 5, 2020

Russian Journal of Physical Chemistry A

Proceedings of the Conference “Physical Chemistry in Russia and Beyond: from Quantum Chemistry to Experiment” (Chernogolovka)

Theoretical and Experimental Studies of Subnanoscale Molecules and Clusters

O. P. Charkin and N. M. Klimenko p. 887 abstract

Modeling the Effect of Dimethylsulfoxide on the Energy of Interaction of Ions in Nafion-Like Membranes

A. S. Zyubin, T. S. Zyubina, E. A. Sanginov, R. R. Kayumov, L. V. Shmygleva and Yu. A. Dobrovol’skii p. 901 abstract

Treatment of the Conformational Contributions in Quantum Mechanical Calculations of the Redox Potentials of Nitroxyl Radicals

V. B. Luzhkov p. 908 abstract

Theoretical Vibrational Spectra of Reaction Intermediates in the Active Site of Guanosine Triphosphate Binding Proteins

B. L. Grigorenko and A. V. Nemukhin p. 914 abstract

Role of Fullerene–Nitrogen Complexes of Alkali Metals in C₆₀-Catalyzed Nitrogen Fixation

A. F. Shestakov p. 919 abstract

Effect of Substituents in Hydrolyzed Cephalosporins on Intramolecular O–H···N Bond

E. O. Levina, M. G. Khrenova and V. G. Tsirelson p. 925 abstract

Quantum-Chemical and IR Spectroscopic Study of Ionic Association in Solutions of LiCF₃SO₃ in Acetonitrile

A. M. Erkabaev, T. V. Yaroslavtseva and O. V. Bushkova p. 933 abstract

Quantum Chemical Modeling the Structure of Complexes of Copolymer of N-Vinylpyrrolidone and Triethylene Glycol Dimethacrylate with Metformin

V. M. Ignat’ev, N. S. Emel’yanova, N. V. Fadeeva and S. V. Kurmaz p. 939 abstract

Modeling the Tautomeric Equilibrium and Absorption Spectrum of 4,5-Dimethyl-2-(2'-hydroxyphenyl)imidazole

D. P. Kapusta, A. M. Kulakova and M. G. Khrenova p. 945 abstract

Quantum Chemical Modeling of the Spectral Properties of a BODIPY Dye with Different Substituents

A. V. Nevidimov p. 951 abstract

Spectroscopic Properties of the Barium Sulfide Molecule in Its Low-Lying Electronic States X¹Σ⁺, a³Π, A'¹Π, b³Σ⁺, and A¹Σ⁺

A. N. Smirnov and V. G. Solomonik p. 956 abstract

Volume of the Fullerene Cages of Endofullerenes and Hydrogenated Endofullerenes with Encapsulated Atoms of Noble Gases and Nonadditivity of Their Polarizability

A. D. Zakirova and D. Sh. Sabirov p. 963 abstract

Quantum-Mechanical Modeling of the Concerted Ring Cleavage Reactions

N. S. Emel’yanova and T. S. Pokidova p. 972 abstract

Molecular Dynamics Modeling of the Deposition of Thin Films Consisting of Layers of Alternating Density

F. V. Grigor’ev, V. B. Sulimov and A. V. Tikhonravov p. 979 abstract

Catalytic Synthesis and Study of Carbon–Graphene Structures

A. A. Arbuzov, A. A. Volodin and B. P. Tarasov p. 984 abstract

Optical Study of Anisotropy in Organic Conductors D₄[MBr₄](Solvent)

E. I. Zhilyaeva, N. V. Drichko, G. V. Shilov, A. M. Flakina, S. A. Torunova and R. N. Lyubovskaya p. 990 abstract

Features of the Hydrogenation of Magnesium with a Ni-Graphene Coating

B. P. Tarasov, S. A. Mozhzhukhin, A. A. Arbuzov, A. A. Volodin, E. E. Fokina, P. V. Fursikov, M. V. Lototskyy and V. A. Yartys p. 996 abstract

Quantum Chemical Modeling of the Adsorption of Crown Ethers of Different Structures on Surfaces of Lithium and Carbon

G. Z. Tulibaeva, O. V. Yarmolenko and A. F. Shestakov p. 1002 abstract

The Influence of Mechanical Activation on Hydrogen Absorption by Intermetallic Compound LaNi_2.5Co_2.4Mn_0.1

P. A. Konik, E. A. Berdonosova, E. V. Meshcheryakova and S. N. Klyamkin p. 1007 abstract

Phase Composition and Microstructure of Mg–Ni Eutectic Alloy with Graphene-Like Material for Hydrogen Adsorption

P. V. Fursikov, A. M. Sleptsova, S. A. Mozhzhukhin, A. A. Arbuzov, V. N. Fokin, E. E. Fokina, I. I. Khodos and B. P. Tarasov p. 1011 abstract

Correlation between the Parameters of Gas-Phase and Electrochemical Hydrogenation Processes of Intermetallic Compounds

A. A. Volodin, P. V. Fursikov, E. E. Fokina and B. P. Tarasov p. 1017 abstract

Chemical Kinetics and Catalysis

Synthesis and Сharacterization of Soft-Bridged Iminopyridyl Iron and Cobalt Complexes and Their Catalytic Behavior toward Ethylene Oligomerization

Na Zhang, Liduo Chen, Cuiqin Li and Jun Wang p. 1024 abstract

Theoretical Study on the Mechanisms and Kinetic Parameters for the Initiation Reaction of Grubbs–Hoveyda Catalyst

Fang Yuan, Lingli Han and Tao Liu p. 1034 abstract

Structure of Matter and Quantum Chemistry

First Principles Study of the Electronic Structure and Optical Properties of Pentacene under Pressure

Wenting Xiong p. 1040 abstract

Effect of the Solvent Polarity on the Optical Properties in the (OC)₅Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Sarvin Hossien Saraf and Reza Ghiasi p. 1047 abstract

Tribromide Ionic Liquids: Probing the Charge Distribution of the Anion by XPS

Rui Mu, Aimin Deng and Shuang Men p. 1053 abstract

Molecular Interactions in [Hmim][NO₃] Ionic Liquid and 2-Alkanol Mixtures: Kirkwood–Buff Integrals and Structure Factor

Ashkan Rameshi, Mohammad Almasi and Fereydoon Khazali p. 1057 abstract

Physical Chemistry of Nanoclusters and Nanomaterials

Effect of Nano-Carbon Addition on Angle Dependence of Polystyrene Colloidal Crystal Film

Li-Li Wang, Ye-Min Zhou, Xiao-Peng Li, Xiu-Feng Wang, Li-Na Feng and Xin-Xin Liu p. 1063 abstract

Colloid Chemistry and Electrochemistry

Highly Efficient and Easily Recoverable Ag₃PO₄–TiO₂–Fe₂O₃ Magnetic Photocatalyst with Wide Spectral Range for Water Treatment

Liang An, Yuan Meng, Tao Wang, Chao Xiong, Zhaoxiong Yan and Zhihua Xu p. 1067 abstract

Photochemistry and Magnetochemistry

Preparation and Luminescent Properties of Tm,Yb:(GdLa)₂O₃ Transparent Ceramics

Hai Lin, Jingxian Zhong, Zhongli Zhu and Bing Zhang p. 1073 abstract

Effect of Molten Salt on Synthesis and Luminescence Properties of YVO₄:Eu³⁺ Red Phosphors

Xiaochun Zhou and Xiaojun Wang p. 1078 abstract