Author: George FiranescuPublisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
Computer Simulation of Infrared Spectra and Structures of Molecular Nanoparticles
Author: George FiranescuAb Initio Molecular Dynamics
Author: Dominik MarxPublisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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.
Fundamentals and Applications in Aerosol Spectroscopy
Author: Ruth SignorellPublisher: CRC Press
ISBN: 142008562X
Category : Nature
Languages : en
Pages : 513
Book Description
Helping you better understand the processes, instruments, and methods of aerosol spectroscopy, Fundamentals and Applications in Aerosol Spectroscopy provides an overview of the state of the art in this rapidly developing field. It covers fundamental aspects of aerosol spectroscopy, applications to atmospherically and astronomically relevant problem
Computational Simulation in Nanophotonics and Spectroscopy
Author: Mengtao SunPublisher: Springer Nature
ISBN: 9819947324
Category : Science
Languages : en
Pages : 130
Book Description
Nanophotonics and spectroscopy has advanced rapidly in recent years. Experimental research on nanophotonics is very active. In addition to experimental research on the principles and applications of nanophotonics, computational simulation research on its various physical mechanisms and phenomena is equally important. The simulation of the optical properties of molecules or crystals, such as electronic spectra (absorption and emission spectra, etc.) and vibrational spectroscopy has extraordinary guiding significance for experiments. The current computational simulation technology can also explain and analyze the physical mechanisms behind phenomena. However, among the many computational simulation software programs available, the operation methods and application scenarios are different. The barrier for new users to conduct research with computational simulation is high. Even for researchers with some experience, it is not easy to develop a comprehensive understanding of the various software programs, keywords, programming languages and auxiliary programs. This book serves as an introductory book for beginners to get started with the technology, and a handbook for experienced readers to quickly look up for commands and script usage. It is a handy reference for graduate students and researchers engaged in the study of photonics and optics.
Molecular Modeling of Geochemical Reactions
Author: James D. KubickiPublisher: John Wiley & Sons
ISBN: 1118845080
Category : Science
Languages : en
Pages : 436
Book Description
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Imidazole
Author: Jacek KwiendaczComputational Studies
Author: Ambrish Kumar SrivastavaPublisher: CRC Press
ISBN: 1040099815
Category : Science
Languages : en
Pages : 293
Book Description
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Encyclopedia of Surface and Colloid Science
Author: P. SomasundaranPublisher: CRC Press
ISBN: 9780849396069
Category : Science
Languages : en
Pages : 1000
Book Description
Computer Simulation of Molecular Spectra
Author: Robert G. AusePublisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 194
Book Description
Encyclopedia of Nanoscience and Society
Author: David H. GustonPublisher: SAGE
ISBN: 1412969875
Category : Nanotechnology
Languages : en
Pages : 1025
Book Description
Because of their far-reaching consequences, truly transformative technologies always generate controversy. This encyclopedia covers the ethical, legal, policy, social, economic, and business issues raised by nanoscience.