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Handbook of Electronic Structure Theory

Methods and Applications

Molecular Collisions and Gaseous Kinetics covers elastic collisions, inelastic collisions leading to energy transfer and electronic transitions, reactive collisions, and photoinduced dynamics. Collisions with surfaces, thermal rates of those phenomena, as well as transport and relaxation phenomena mediated by molecular collisions are also discussed. A final chapter on many-atom scattering theory serves as an introduction to more advanced descriptions. The treatment is based on the quantal theory of scattering and its semiclassical limits, introduces realistic intermolecular forces, and includes computational aspects needed to calculate cross-sections and compare them with experimental data. It is motivated by a need to cover these subjects starting from the electronic structure and atomic conformation of molecules. The chapters provide an introduction to experimental methods where appropriate, and connect theory to applications for specific physical systems to obtain results that can be compared to experimental data.

Energy Transfer and Reactivity

Quantum Molecular Dynamics

Selected Topics

Quantum Modelling of Economic and Financial Systems

Artificial intelligence (AI) is extensively used in scientific research nowadays and has reshaped the practice in academia, industry, business, cybersecurity, etc. However, this revolution has not touched organic chemistry, the field appreciably frozen in its methods, until the last few years.This book is the first to introduce the contemporary AI-driven computerization of organic laboratory. It is designed to be a basic practical guide that is organic chemist-friendly, dispensing with abstract treatments of the mathematical theory of machine learning, while strongly focusing on the recently developed mélange of AI-carrying software that simplify and accelerate the planning of organic synthesis and structure elucidation. It will explain to organic, bioorganic, and natural product chemists what AI and its applicative approaches are, while techniques of these AI approaches will be schematically described. Perspectives of using AI in instrumental separation of organic compounds will also be discussed.For researchers from organic laboratories worldwide, this book is certainly the timely key to the toolbox of various chemistry-oriented AI software that is beginning to revolutionize the age-old practice of experimental organic research.

Reshaping Experimental Organic Research With Smart In Silico Tools: Invitation To Artificial Intelligence-equipped Organic Lab

De Gruyter Textbook

This book gives a concise introduction to the nature, structure, and reactivity of organic compounds. The author introduces complex concepts in an accessible manner. By covering everything from functional groups and spectroscopy to molecular orbital theory and reaction mechanisms, this book gives the reader a true insight into organic chemistry without going into gratuitous amounts of detail.

Organic Reactivity and Reactions

Introductory Organic Chemistry

Close your eyes and imagine the last moments of a massive star, large as the Solar System. As the mass of its core approaches a fatidic value, the enormous fabric collapses. The star plasma streams like a monstrous wave inward towards the center of the star. In a fraction of a second the core of the star becomes as dense as an atomic nucleus. And then a mighty outward shock wave forms, disrupting the whole structure, the star becoming almost as bright as the whole galaxy. This explosion is a supernova!Chinese observers studied with care these events since ancient times; the observation of these explosions by Tycho Brahe and Kepler was crucial for the adoption of the Copernican system. Do you know that each drop of your blood contains iron atoms produced in these cosmic cataclysms? We are literally star dust, disseminated in the galactic medium by supernovae.This book guides the reader in the discovery of these rare events, the most spectacular that the Universe can offer. Present models reproduce the explosion only with difficulty, as if some details were wrong, or a whole aspect of physics was missing from the equations. Different aspects of these events are illustrated, as well as their historical and scientific importance and their crucial role in the evolution of the galaxy and the living organisms.

Handbook of Electronic Structure Theory

Informations bibliographiques

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