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Quantum Systems in Chemistry and Physics
These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the ‘Los Alixares’ Hotel, where 45 lectures were given by prominent members of the scientific community; in...
Astrochemistry of Cosmic Phenomena
The IAU symposium No. 150 "Astrochemistry of Cosmic Phenomena" was held at the beautiful and scenic town of Campos do Jordao, Sao Paulo, Brazil from August 5 to 9, 1991, and was attended by 111 registered participants with 17 accompanied guests from 19 countries. The symposium had a wide ranging discussion of the chemistry of astronomical environments with an emphasis on the description of molecular processes that critically influence the nature and evolution of astronomical objects and the identification of specific observations that directly address significant astronomical questions. The subject areas of the symposium included atomic and molecular processes at low and high temperatures an...
Strategies and Applications in Quantum Chemistry
At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.
Physical Organic Chemistry — 3
9780080211978 Physical Organic Chemistry - 3 (Montpellier, 1976) is a collection of plenary lectures presented at the Third IUPAC Conference on Physical Organic Chemistry, held in Montpellier, France on September 6-10, 1976. This book is composed of nine chapters and begins with an examination of the concept of absolute equilibrium acidity scale and its application to structure-activity relationship evaluation. The succeeding chapters deal with micellar catalysis and inhibition, as well as the application of quantum chemical ab initio methods to CO, CS, and related double bonds. These topics are followed by discussions of the hydrolysis of acetals and hemiacetals; the mechanisms and catalysis in vinyl ester hydrolysis; and the acid-base catalysis of carbonyl and acyl group reactions. The final chapters explore the strain energy modeling of simple and crowded aliphatic ketones. These chapters also look into the stereochemistry of dissolving metal reduction of ketones and the hydrolysis of phosphate esters. This book will be of value to physical chemists and physical chemistry researchers and students.
Complete Science Communication
Authored by a highly regarded chemist and science communicator, this textbook pulls together all aspects of science communication.
Modern Electronic Structure Theory
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Theoretical Biochemistry
Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science. This volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess.A wide range of computational approaches, from classical MD and Monte Carlo methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered. The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.
Cytotoxicity - Understanding Cellular Damage and Response
In the dynamic world of cellular biology, the intricate dance of life and death plays out through the lens of cytotoxicity. Delve deep into cellular responses’ mysteries, where threats and defenses wage a microscopic war, influencing the broader landscape of health and disease. This authoritative volume on cytotoxicity encapsulates the breadth and depth of current knowledge, illuminating pathways that have been meticulously charted and those yet to be discovered. Each chapter, penned by experts in the field, unveils the molecular intricacies, external triggers, and translational potential of understanding cellular damage. Key Highlights: •Comprehensive explorations of molecular mechanism...
Progress in Inorganic Chemistry, Volume 49
Breakthrough research and innovative science . . . PROGRESS in Inorganic Chemistry Nowhere is creative scientific talent busier than in the world of inorganic chemistry. This fascinating series provides the field of inorganic chemistry with a forum for critical and authoritative evaluations of advances in every area of the discipline. With contributions from internationally renowned chemists, this latest volume of Progress in Inorganic Chemistry continues to report the most recent advances with an innovative, cutting-edge style. "This series is distinguished not only by its scope and breadth, but also by the depth and quality of the reviews." -Journal of the American Chemical Society "[This ...
