Theoretical Modeling Of Vibrational Spectra In The Liquid Phase
DOWNLOAD
Download Theoretical Modeling Of Vibrational Spectra In The Liquid Phase PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Theoretical Modeling Of Vibrational Spectra In The Liquid Phase book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase
DOWNLOAD
Author : Martin Thomas
language : en
Publisher: Springer
Release Date : 2016-12-24
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase written by Martin Thomas and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-24 with Science categories.
This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase
DOWNLOAD
Author : Martin Thomas
language : en
Publisher:
Release Date : 2017
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase written by Martin Thomas and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with Chemistry categories.
Ab Initio Molecular Dynamics
DOWNLOAD
Author : Dominik Marx
language : en
Publisher: Cambridge University Press
Release Date : 2009-04-30
Ab Initio Molecular Dynamics written by Dominik Marx and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-30 with Science categories.
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.
Gas Phase Ir Spectroscopy And Structure Of Biological Molecules
DOWNLOAD
Author : Anouk M. Rijs
language : en
Publisher: Springer
Release Date : 2015-06-03
Gas Phase Ir Spectroscopy And Structure Of Biological Molecules written by Anouk M. Rijs and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-06-03 with Science categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Molecular Modeling Theory
DOWNLOAD
Author : Randall T. Cygan
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17
Molecular Modeling Theory written by Randall T. Cygan and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.
Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.
Analysis Of Chiral Organic Molecules
DOWNLOAD
Author : Peter Schreier
language : en
Publisher: Walter de Gruyter
Release Date : 2011-06-01
Analysis Of Chiral Organic Molecules written by Peter Schreier and has been published by Walter de Gruyter this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-06-01 with Science categories.
No detailed description available for "Analysis of Chiral Organic Molecules".
Density Functional Theory
DOWNLOAD
Author : Daniel Glossman-Mitnik
language : en
Publisher: BoD – Books on Demand
Release Date : 2022-05-18
Density Functional Theory written by Daniel Glossman-Mitnik and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-05-18 with Science categories.
Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.
Scientific And Technical Aerospace Reports
DOWNLOAD
Author :
language : en
Publisher:
Release Date : 1994
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Aeronautics categories.
Advances In Chemical Physics Volume 142
DOWNLOAD
Author : Stuart A. Rice
language : en
Publisher: John Wiley & Sons
Release Date : 2009-05-27
Advances In Chemical Physics Volume 142 written by Stuart A. Rice and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-27 with Science categories.
The Advances in Chemical Physics series presents the cutting edge in every area of the discipline and provides the field with a forum for critical, authoritative evaluations of advances. It provides an editorial framework that makes each volume an excellent supplement to advanced graduate classes, with contributions from experts around the world and a handy glossary for easy reference on new terminology. This series is a wonderful guide for students and professionals in chemical physics and physical chemistry, from academia, government, and industries including chemicals, pharmaceuticals, and polymers.
Publications Of The National Institute Of Standards And Technology Catalog
DOWNLOAD
Author : National Institute of Standards and Technology (U.S.)
language : en
Publisher:
Release Date : 1994
Publications Of The National Institute Of Standards And Technology Catalog written by National Institute of Standards and Technology (U.S.) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.