Author: Marek J. Wójcik
Publisher: John Wiley & Sons
ISBN: 3527834907
Category : Science
Languages : en
Pages : 548
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Book Description
Spectroscopy and Computation of Hydrogen-Bonded Systems Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Author: Marek J. Wójcik
Publisher: Springer
ISBN: 981105651X
Category : Science
Languages : en
Pages : 507
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Book Description
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: D Eisenberg
Publisher: Oxford University Press, USA
ISBN: 0198570260
Category : Science
Languages : en
Pages : 315
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Book Description
The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relatingthe properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.
Author: Gijsbertus de With
Publisher: John Wiley & Sons
ISBN: 3527676775
Category : Science
Languages : en
Pages : 513
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Book Description
For many processes and applications in science and technology a basic knowledge of liquids and solutions is a must. Gaining a better understanding of the behavior and properties of pure liquids and solutions will help to improve many processes and to advance research in many different areas. This book provides a comprehensive, self-contained and integrated survey of this topic and is a must-have for many chemists, chemical engineers and material scientists, ranging from newcomers in the field to more experienced researchers. The author offers a clear, well-structured didactic approach and provides an overview of the most important types of liquids and solutions. Special topics include chemical reactions, surfaces and phase transitions. Suitable both for introductory as well as intermediate level as more advanced parts are clearly marked. Includes also problems and solutions.
Author: V. Buch
Publisher: Springer Science & Business Media
ISBN: 9783540004110
Category : Science
Languages : en
Pages : 488
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Book Description
Written by leading experts in the field, this book gives a wide-ranging and coherent treatment of water in confining geometries. It compiles and relates interdisciplinary work on this hot topic of research important in many areas of science and technology.
Author: Michael Kotelyanskii
Publisher: CRC Press
ISBN: 0824751310
Category : Technology & Engineering
Languages : en
Pages : 572
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Book Description
Author: Werner F. Kuhs
Publisher: Royal Society of Chemistry
ISBN: 0854043500
Category : Science
Languages : en
Pages : 721
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Book Description
Physics and Chemistry of Ice is an authoritative summary of state-of the-art research contributions from the world's leading scientists. A key selection of submissions from to the 11th International Conference on the Physics and Chemistry of Ice, 2006 are presented here with a foreword by Werner F. Kuhs. An invaluable resource, this book provides researchers and professionals with up-to-date coverage on a wide range of areas in ice science including: " Spectroscopic and diffraction studies " Molecular dynamics simulations " Studies of ice mechanics " Quantum mechanical ab initio calculations " Ice and hydrate crystal growth and inhibition studies " Bulk and surface properties of ice and gas hydrates " Snow physics and chemistry This insight into topical aspects of ice research is a key point of reference for physicists, chemists, galciologists, cryo-biologists and professionals working in the fields of ice and hydrogen bonding. The Editor Werner F. Kuhs is a Professor of Crystallography at the University of G÷ttingen, Germany and has a career spanning 25 years of research in the field of water ices and gas hydrates using diffraction methods, neutron and Raman spectroscopy, scanning electron microscopy, atomic force and molecular dynamics simulations. He was the Chair of the 11th International Conference on the Physics and Chemistry of Ice.
Author: Orlando Tapia
Publisher: Springer Science & Business Media
ISBN: 9781402004179
Category : Science
Languages : en
Pages : 396
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Book Description
This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.
Author: Roberto Marquardt
Publisher: Elsevier
ISBN: 0128172355
Category : Science
Languages : en
Pages : 376
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Book Description
Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. - Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion - Presents the most recent developments in the detection and interpretation of ultra-fast phenomena - Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
