Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Frontiers of Molecular Spectroscopy written by Jaan Laane and published by Elsevier. This book was released on 2011-08-11 with total page 741 pages. Available in PDF, EPUB and Kindle. Book excerpt: Much of what we know about atoms, molecules, and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. In this book we have collected together twenty chapters by eminent scientists from around the world to describe their work at the cutting edge of molecular spectroscopy. These chapters describe new methodology and applications, instrumental developments, and theory which is taking spectroscopy into new frontiers. The range of topics is broad. Lasers are utilized in much of the research, but their applications range from sub-femtosecond spectroscopy to the study of viruses and also to the investigation of art and archeological artifacts. Three chapters discuss work on biological systems and three others represent laser physics. The recent advances in cavity ringdown spectroscopy (CRDS), surface enhanced Raman spectroscopy (SERS), two-dimensional correlation spectroscopy (2D-COS), and microwave techniques are all covered. Chapters on electronic excited states, molecular dynamics, symmetry applications, and neutron scattering are also included and demonstrate the wide utility of spectroscopic techniques. - Provides comprehensive coverage of present spectroscopic investigations - Features 20 chapters written by leading researchers in the field - Covers the important role of molecular spectroscopy in research concerned with chemistry, physics, and biology

Download or read book Collision and Interaction Induced Spectroscopy written by G.C. Tabisz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 581 pages. Available in PDF, EPUB and Kindle. Book excerpt: Collision-or interaction-induced spectroscopy refers to radiative transitions, which are forbidden in free atoms or molecules, but which occur in clusters of interacting atoms or molecules. The most common phenomena are induced absorption, in the infrared region, and induced light scattering, which involves inelastic scattering of visible laser light. The particle interactions giving rise to the necessary induced dipole moments and polarizabilities are modelled at long range by multipole expansions; at short range, electron overlap and exchange mechanisms come into play. Information on atomic and molecular interactions and dynamics in dense media on a picosecond timescale may be drawn from the spectra. Collision-induced absorption in the infrared was discovered at the University of Toronto in 1949 by Crawford, Welsh and Locke who studied liquid O and N. Through the 1950s and 1960s, 2 2 experimental elucidation of the phenomenon, particularly in gases, continued and theoretical underpinnings were established. In the late 1960s, the related phenomenon of collision-induced light scattering was first observed in compressed inert gases. In 1978, an 'Enrico Fermi' Summer School was held at Varenna, Italy, under the directorship of J. Van Kranendonk. The lectures, there, reviewed activity from the previous two decades, during which the approach to the subject had not changed greatly. In 1983, a highly successful NATO Advanced Research Workshop was held at Bonas, France, under the directorship of G. Birnbaum. An important outcome of that meeting was the demonstration of the maturity and sophistication of current experimental and theoretical techniques.

Download or read book Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter written by Takeshi Hasegawa and published by Springer. This book was released on 2017-04-25 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information—for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity—FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader’s convenience.

Download or read book Laser Techniques for State selected and State to state Chemistry written by and published by . This book was released on 1995 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electrolytes Interfaces and Interphases written by Kang Xu and published by Royal Society of Chemistry. This book was released on 2023-04-12 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrolytes are indispensable components in electrochemistry and the fast-growing electrochemical energy storage markets. Research in electrolytes has witnessed exponential growth in recent years, accompanied by their applications in the most popular electrochemical cell ever invented, lithium-ion batteries (LIBs). In myriads of LIBs, electrolytes and their interphases determine how high the voltage of a battery is, how many times it can be charged/discharged, or how rapid the energy stored therein could be released. The conquest of further technical challenges around safety, life and cost-effectiveness of lithium-based or beyond-lithium batteries requires in-depth understanding of electrolytes and interphases. This will be the authoritative textbook for those entering the field. Chapters will establish the fundamental principles for the field, before moving onto important knowledge acquired in recent years. There will be special emphasis on linking these fundamentals to real-world problems encountered in devices, especially lithium-ion batteries. The book will be suitable for advanced undergraduate and postgraduate students in electrochemical energy storage, electrochemistry, materials science and engineering, as well as researchers new to the subject.

Download or read book Ultrafast Infrared Vibrational Spectroscopy written by Michael D. Fayer and published by CRC Press. This book was released on 2013-03-04 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: The advent of laser-based sources of ultrafast infrared pulses has extended the study of very fast molecular dynamics to the observation of processes manifested through their effects on the vibrations of molecules. In addition, non-linear infrared spectroscopic techniques make it possible to examine intra- and intermolecular interactions and how such interactions evolve on very fast time scales, but also in some instances on very slow time scales. Ultrafast Infrared Vibrational Spectroscopy is an advanced overview of the field of ultrafast infrared vibrational spectroscopy based on the scientific research of the leading figures in the field. The book discusses experimental and theoretical topics reflecting the latest accomplishments and understanding of ultrafast infrared vibrational spectroscopy. Each chapter provides background, details of methods, and explication of a topic of current research interest. Experimental and theoretical studies cover topics as diverse as the dynamics of water and the dynamics and structure of biological molecules. Methods covered include vibrational echo chemical exchange spectroscopy, IR-Raman spectroscopy, time resolved sum frequency generation, and 2D IR spectroscopy. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results. It will serve as an excellent resource for those new to the field, experts in the field, and individuals who want to gain an understanding of particular methods and research topics.

Download or read book Energy Research Abstracts written by and published by . This book was released on 1993-02 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Download or read book Molecular Basics of Liquids and Liquid Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

Download or read book NBS Special Publication written by and published by . This book was released on 1968 with total page 700 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Physics Briefs written by and published by . This book was released on 1994 with total page 998 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1992 with total page 1572 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Structure and Dynamics of Solutions written by H. Ohtaki and published by Elsevier. This book was released on 2013-10-22 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria. It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase. The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.

Download or read book Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures written by Ron Naaman and published by Springer. This book was released on 2011-02-15 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules; by Jochen Autschbach, Lucia Nitsch–Velasquez, and Mark Rudolph * Chiroptical Properties of Charge-Transfer Compounds; by Yoshihisa Inoue, Tadashi Mori * G-C content independent long-range charge transfer through DNA; by Tetsuro Majima * Induced chirality in porphiryn aggregates: the role of weak and strong interactions; by Roberto Purrello * Vibrational circular dichroism spectroscopy of chiral molecules in solution; by Yunjie Xu * Magneto-electric properties of self-assembled monolayers of chiral molecules; by Zeev Vager and Ron Naaman * Theory of adsorption induced chirality and electron transfer through chiral systems; by Spiros Skourtis and David Beratan * Chiral-selective surface chemistry induced by spin-polarized secondary electrons; by Richard Rosenberg

Download or read book Investment in Research and Development written by United States. Congress. Joint Economic Committee and published by . This book was released on 1988 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Grants and Awards for the Fiscal Year Ended written by National Science Foundation (U.S.) and published by . This book was released on 1970 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: