Contents

Russian Journal of Physical Chemistry A

Vol. 100, No. 3, 2026

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Clausius Inequality in Classical Thermodynamics

E. B. Rudnyi p. 309  abstract

On the Apparent Contradiction between the Concepts of Franсk–Condon “Principle” and Franck–Condon “Factor” and Different Methods of Searching for Vertical Transition Points

A. V. Stolyarov, V. V. Eremin, E. A. Pazyuk, I. O. Glebov, G. A. Akimov, V. V. Poddubnyy, and A. S. Belov p. 317  abstract

Evolution of High-Temperature Mass Spectrometry in Materials Science

V. L. Stolyarova, A. L. Shilov, and V. A. Vorozhtcov p. 326  abstract

Knudsen Effusion Mass Spectrometry in Thermodynamic Studies of Organic Compounds

L. S. Kudin, V. B. Motalov, A. M. Dunaev, M. A. Korobov, A. S. Kaplin, and V. V. Kolobov p. 331  abstract

High-Temperature Mass Spectrometry in Thermodynamic Studies of Ionic Liquids

K. D. Semavin, E. V. Skokan, V. Yu. Markov, and N. S. Chilingarov p. 345  abstract

Electron Ionization Cross-Sections of Polyatomic Oxide Molecules Determined by High-Temperature Mass Spectrometry

S. I. Lopatin and E. A. Balabanova p. 353  abstract

Vaporization and Thermodynamic Properties of the CeO2–TiO2–Gd2O3 System According to High-Temperature Mass Spectrometry Data

S. M. Shugurov, O. A. Zhinkina, D. A. Repin, E. A. Balabanova, and S. I. Lopatin p. 357  abstract

Dissociative Electron Capture and Electron Affinity of Ir(ppy)3 and Alq3 Complexes

N. L. Asfandiarov, M. V. Muftakhov, N. L. Zaitsev, S. A. Pshenichnyuk, and A. V. Kukhto p. 363  abstract

Heat Capacity and Thermodynamic Functions of 6-Phenyl- and 6-(4-Methoxyphenyl)-1,5-Diazabicyclo[3.1.0]hexane

A. I. Druzhinina, O. V. Dorofeeva, V. A. Luk’yanova, V. V. Kuznetsov, M. P. Kosaya, A. S. Dmitrenok, and A. A. Chumakov p. 370  abstract

Thermodynamic Properties of Sodium Methanesulfonate

D. A. Kalinyuk, A. I. Druzhinina, L. A. Tiflova, and E. V. Belova p. 379  abstract

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Nonclassical Chlorinated C60 Fullerenes and Their Use in Electrochemical Manufacturing of Gas-Tight Polymerized Coatings

N. B. Tamm, N. A. Malkin, V. P. Shakhov, A. A. Eliseev, I. N. Ioffe, N. S. Lukonina, A. A. Goryunkov, and V. A. Brotsman p. 387  abstract

AT THE INTERFACE OF THERMODYNAMICS, SPECTROSCOPY, AND QUANTUM CHEMISTRY

Calibration Calculations of the Structure of Low-Lying Terms of the CaO Molecule

E. A. Pazyuk and A. V. Stolyarov p. 399  abstract

Energy Levels of Water Isotopologs H2xO, x = 14–19

B. A. Voronin p. 404  abstract

Conformation Composition Effect on the Raman Spectrum of Linear Trimer of Ethylene Glycol

M. O. Bosykh, L. Yu. Kozlova, S. O. Liubimovskii, V. S. Novikov, P. V. Ivchenko, and L. Yu. Ustynyuk p. 411  abstract

Linear Scaling Conventional Fock Matrix Calculation Method with Stored Nonzero Integrals and Density Difference Prescreening

A. V. Mitin p. 423  abstract

An Unrestricted Complete Active Space Self-consistent Field Method

A. A. Bodunov and A. V. Bochenkova p. 436  abstract

Influence of Model Choice on the Accuracy of Thermodynamic Functions of Gaseous Valine and Experimentally Determined Sublimation Parameters

A. M. Dunaev, V. B. Motalov, V. V. Turovtsev, M. A. Korobov, A. S. Kaplin, V. V. Kolobov, and L. S. Kudin p. 444  abstract

Quantum-Chemical Study of the Mechanism of Formation of Dicyclohexyl Disulfide from Chloro- and Iodocyclohexane

N. V. Teplyashin, A. S. Bobkov, A. E. Marchenko, V. Yu. Serykh, and N. M. Vitkovskaya p. 453  abstract

Quantum-Chemical Study of the Mechanism of Assembly of Spiroketal Derivatives from 2-Methylcyclohexanone and Phenylacetylene in a KOH/DMSO Medium

V. B. Orel, A. A. Manzhueva, and N. M. Vitkovskaya p. 460  abstract

Interaction of Small Silver Clusters with Dioxidine Oligomers. The Nonempirical Study

A. V. Soloviev, A. Yu. Ermilov, Yu. N. Morozov, I. V. Astashova, A. V. Filinovski, and T. I. Shabatina p. 468  abstract

CHEMICAL THERMODYNAMICS AND THERMOCHEMISTRY

Virial Coefficient-Based Thermodynamic Properties of Trimethylgallium: A Comprehensive Theoretical Investigation

Aslihan Hatun Cacan, Sadiq Bashir Abdullahi, and Mustafa Elyusuf p. 474  abstract

CHEMICAL KINETICS AND CATALYSIS

Study on the Pyrolysis Characteristics, Synergistic Effect, and Kinetics of Waste Polypropylene and Waste Tires

Cangang Zhang p. 484  abstract

The Effect of Copper Species Ratio in Cu/SiO2 Catalyst on Its Performance in Dehydrogenation of Sec-butanol

Li Zhang, Yun-qi Shi, Bing-rui He, Xuan-yuan Wang, Si-yuan Wang, Zi-yao Zhao, and Ying Zhang p. 494  abstract

Spectrophotometric Approach for the Oxidation of Hexamine through Diperiodatonickelate(IV) Using Ruthenium(III) Chloride and Potassium Hydroxide for a Mechanistic Investigation

M. K. Thriveni, B. Thippeswamy, T. Shivalingaswamy, and I. Mallikarjuna p. 506  abstract

STRUCTURE OF MATTER AND QUANTUM CHEMISTRY

Physicochemical Characterization of Phosgene Molecules under the Action of an External Electric Field

Wenkang Sun, Boyuan Han, Ziwei Wang, and Yuzhu Liu p. 519  abstract

ELECTROCHEMISTRY. GENERATION AND STORAGE OF ENERGY FROM RENEWABLE SOURCES

MnO2 In-Situ Grown on 3D Nickel Foam@Carbon Fibers Current Collectors As Integrated Electrodes for Symmetric Supercapacitors

Wen Yang, Mingjing Cao, Xia Zhang, Dongmei Zhai, and Yanyan Feng p. 530  abstract

PHYSICAL CHEMISTRY OF COMBUSTION AND EXPLOSION PROCESSES

Review the Phase Stabilization Techniques of Ammonium Nitrate (AN) As a Green Oxidizer

A. Mousaviaza, R. Kazemshoar-Duzduzani, R. Eshgh torki, and MH. Keshavarz p. 543  abstract

BIOPHYSICAL CHEMISTRY AND PHYSICAL AND CHEMICAL BIOLOGY

Biogenic Copper Oxide Nanoparticles Suppress Biofilm Formation and luxS Expression in Multidrug-Resistant Pseudomonas aeruginosa

Mais Emad Ahmed, Hiba Mahdi Mahmood Alhashimi, Waqar Adnan Hamdan Al Kubaisi, Juan Manuel Sánchez-Yáñez, Shimaa K. Ali, and Hussein S. Mohamed p. 556  abstract