Contents

Russian Journal of Physical Chemistry A

Vol. 100, No. 4, 2026

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Photocatalytic Properties of Cerium(III,IV)-Doped TiO2–Montmorillonite Composite

M. F. Butman, N. L. Ovchinnikov, D. V. Yashin, D. A. Svintsitskii, D. S. Selishchev, and V. K. Ivanov p. 573  abstract

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Equilibrium and Dynamic Hydration Characteristics of Sulfocationite Membranes in Alkali Metal Chloride Solutions

N. A. Kononenko, S. A. Shkirskaya, and I. V. Falina p. 586  abstract

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Equilibrium and Kinetic Characteristics of Vanillin Sorption by the Macroporous Highly Basic Trilite AMP-26 Anion Exchanger of Type II

V. N. Rybkina, T. V. Eliseeva, and I. V. Voronyuk p. 597  abstract

Software Package for Calculating Equilibria in Water-Salt Systems

A. V. Dzuban, A. L. Voskov, E. V. Belova, A. V. Nesterov, A. A. Novikov, M. N. Mamontov, and I. A. Uspenskaya p. 603  abstract

Cluster Models and Real Solutions by an Example of NaCl Aqueous Solution

Yu. V. Novakovskaya p. 611  abstract

Modeling of Electron and Proton Transfer in the Photocatalytic Repair of 6-4 DNA Photodimers

T. M. Domratcheva and K. V. Odintsov p. 624  abstract

Modeling of the LuPO4 Crystal Structure with an Effective Description of the Orthophosphate Group

V. M. Shakhova, A. A. Lutchenko, P. A. Khadeeva, and A. V. Titov p. 633  abstract

On the Choice of the Optimal Functional Dependence of Magnetic Shielding on the 27Al Nucleus on the Si–O–Al Angles in HBEA, HGOO, and HFER Zeolites

A. A. Rybakov and A. V. Larin p. 643  abstract

Nonempirical Effective Operators of the Dipole Moment of Vibrational-Rotational Bands of Polyatomic Molecules

E. O. Dobrolyubov and S. V. Krasnoshchekov p. 648  abstract

Quantum Chemical Calculation of Dipole Moments of Radicals Using the Algebraic–Diagrammatic Construction Method

A. M. Artola and A. B. Trofimov p. 663  abstract

A Contribution of the Embedding Continuum Rydberg States to the Adiabatic Correction and Nonadiabatic Shifts of Low-Lying Triplet Terms of Hydrogen Molecule

A. S. Likharev, E. A. Pazyuk, and A. V. Stolyarov p. 671  abstract

Effect of Nonequilibrium Excitation of Molecular Hydrogen on the HF/H2 Ratio in Diffuse Molecular Clouds

I. M. Pakhan’yan, A. V. Stolyarov, and D. Z. Vibe p. 681  abstract

Quantum-Chemical Study of the Conformational Dynamics and Low-Frequency Region of the Vibrational Spectrum of Fluorine-Substituted Methylcyclopropane Molecules

V. A. Bataev and S. S. Styopin p. 688  abstract

A Quasirelativistic Perturbation Theory As a Tool for Modeling f–f and f–d Transitions in Lanthanide Ions

M. M. Seregin, I. O. Glebov, N. S. Mosyagin, A. V. Oleynichenko, and A. V. Zaitsevskii p. 696  abstract

The Problem of Molecular States in the Framework of the Standard Adiabatic Approach

A. K. Belyaev p. 706  abstract

Linear Scaling Property of Fock Matrix, Molecular Orbitals, and Performance of Conventional Hartree–Fock Method in Ab initio Molecular Calculations

A. V. Mitin p. 711  abstract

CHEMICAL KINETICS AND CATALYSIS

First-Principles Study on the Mechanism of Contact Electrification in Catalytic System for Ambient Ammonia Synthesis

Son-Hui Ryu, Chol-Ung Kim, Yu-Chol Jong, Mun-Yong Jang, Tong-Hyok Ryu, Son-Il Ri, Kwang-Il Kim, and Jong-Gwa Ri p. 719  abstract

PHYSICAL CHEMISTRY OF SOLUTIONS

Study on the Phase Equilibrium of the PEG4000/8000 + LiBr + H2O Ternary System at 318.15 K

Xingbing Yang, Qin Zhang, Yi Xie, Xinyue Xu, Yanxue Li, Gang Chen, and Wenting Zhao p. 724  abstract

STRUCTURE OF MATTER AND QUANTUM CHEMISTRY

Impact of the Synthesis Method on the Structural, Microstructural, and Electrical Properties of Ce-doped SrTiO3 Perovskite

Fatma Zohra Boulassel, Farida Bouremmad, Hani Boulahbel, Musa Mutlu Can, Mehmet Ali Gulgun, and Messaoud Benamira p. 732  abstract

Effect of Mn Doping Concentration on the Electronic Structure and Optoelectronic Properties of β-Ga2O3: A GGA + U Study

Weiyin Li, Chao Yang, Meng Wang, and Huanhuan Ma p. 739  abstract

PHYSICAL CHEMISTRY OF NANOCLUSTERS, SUPRAMOLECULAR STRUCTURES, AND NANOMATERIALS

Directing Mesophase Behavior and Thermochromic Response in Hydrogen Bond Liquid Crystal Complexes via Supramolecular Interactions

P. Valarmathi, M. Saravanakumar, A. Kiranisha, N. Meera Mohideen, V. Balasubramanian, and V. N. Vijayakumar p. 755  abstract

PHYSICAL CHEMISTRY OF DISPERSED SYSTEMS AND SURFACE PHENOMENA

Posidonia oceanica As a Sustainable Material for Heavy Metal Adsorbents: Novel Insights into Cobalt(II) Removal

Kadriye Esen Erden and Ramazan Donat p. 767  abstract

Food Dye Green S As a Corrosion Inhibitor for 304L Stainless Steel in Acidic Medium: Electrochemical, Surface, and Theoretical Analysis

Sihem Ouchenane, Ramzi. T. T. Jalgham, Nadia Ziani, Sarra Rezgoune, Amel Gharbi, and Gourisankar Roymahapatra p. 781  abstract

PHYSICAL CHEMISTRY OF SEPARATION PROCESSES. CHROMATOGRAPHY

Polyaniline-Coated Porous Ceramic for Efficient Heavy Metal Removal from Industrial Wastewater

Nasrine Boughezala, Kenza Almi, Tarek Melki, Boukhemis Boudaira, Atmane Djermoune, Farid A. Merzeg, Francesca Russo, and Alberto Figoli p. 792  abstract

ELECTROCHEMISTRY. GENERATION AND STORAGE OF ENERGY FROM RENEWABLE SOURCES

A Facile Eutectic Mixed Molten Salt Method for Synthesizing Li4Ti5O12 Anode Material for Lithium-Ion Batteries

Bing Li, Mingjie Ma, Jiaxin Gao, Heru Wang, Yao Liu, Shengnan Jiang, Xiaoxu Xu, Haicheng Jiang, Shihang Dai, and Panpan Gu p. 803  abstract

BIOPHYSICAL CHEMISTRY AND PHYSICAL AND CHEMICAL BIOLOGY

Unveiling Anticancer Activity of Benzoin Methyl Phenyl Thiosemicarbazones by Molecular Docking and Molecular Dynamics Studies

Abu Pilakkaveettil Kavitha, Rajan Jeevana, Kuyyilthodi M. Farhan, Rohith Ramasamy, Rajadurai Vijay Solomon, Pookkottu K. Sajith, and Kuttamath Kunniyur Aravindakshan p. 811  abstract