URSS publishing group (2022). 512 pages. ISBN 978-5-9710-9773-0.

Web page: https://urss.ru/269374

This five-part book provides an overview of methods for the theoretical computations of atomic and molecular systems. The first part of the book offers a concise overview of classical, quantum, and statistical physics, as well as chemical kinetics, which is necessary for a full understanding of the models and approaches described in the subsequent parts. The second part describes the basic quantum model of molecular systems, followed by a discussion of methods for calculating the electronic structure of particles (the Hartree–Fock method, post-Hartree–Fock methods, density functional theory) and the fundamentals of symmetry theory as applied to molecules. Parts three and four are devoted to methods for describing nuclear motion in analytical (rigid-rotor-harmonic-oscillator approximation) and stochastic (molecular dynamics and Monte Carlo methods) approaches. The fifth part covers statistical thermodynamics and the kinetics of chemical reactions, intermolecular interactions, and the theoretical foundations of spectroscopy.

The author’s narrative style is far from dry academic discussion: witty remarks and references to popular culture will help young researchers as they study serious and complex material, while intentional gaps in the text will lighten the narrative.

This book also has three self-made video commercials: one, two, and three. More details about the unscientific details are available here (in Russian). 

DESY Library publishing (2025). 113 pages.

Web page: https://doi.org/10.3204/PUBDB-2025-04761

The conformational composition of molecular systems is an important aspect in many fields of chemistry and biochemistry, for instance, in catalysis or in drug design. Accounting for the conformational composition of molecules is also crucial for the interpretation of the experimental data obtained with spectroscopic or diffraction methods. In this tutorial, we want to show how this particular issue can be tackled from a theoretical point of view.The tutorial offers four practical tasks, designed based on four investigations of gas-phase molecular systems with various experimental techniques: gas electron diffraction (GED), microwave (MW) spectroscopy, infrared (IR) spectroscopy, and threshold photoelectron spectroscopy (TPES). You need to interpret the experimental results using quantum-chemical simulations. But do not worry; the tasks were designed to be accomplishable on moderately new laptops. At the beginning of the tutorial, we provide the theoretical background on topics required for the successful completion of practical tasks: stereochemistry, experimental techniques, and computational chemistry. We also provide the software setup procedures for the three most commonly used operating systems: MS Windows, Linux, and macOS. Then, practical tasks are given. In the end, we provide the answers to check yourself. We hope that this tutorial will be useful for you to join the world of computational and experimental chemistry! This tutorial was created to provide supporting material for the "Taming the conformational zoo" of the collaborative research grant CRC 1319 Extreme light for sensing and driving molecular chirality (ELCH), that took place on January 17-18 2023 at the Deutsches Elektronen-Synchrotron DESY in Hamburg (Germany).