Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics
Author: Dominik Marx
Publisher: Cambridge University Press
Total Pages: 503
Release: 2009-04-30
Genre: Science
ISBN: 1139477196

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.

Water

Water
Author: Xiao-Feng Pang
Publisher: World Scientific
Total Pages: 491
Release: 2014
Genre: Nature
ISBN: 9814440434

This book provides a broad and complete introductions to the molecular structure, novel and anomalous properties, nonlinear excitations, soliton motions, magnetization, and biological effects of water. These subjects are described by both experimental results and theoretical analyses. These contents are very interesting and helpful to elucidate and explain the problem of what is on earth water. This book contains the research results of the author and plenty of scientists in recent decades. Water: Molecular Structure and Properties is self-contained and unified in presentation. It may be used as an advanced textbook by graduate students and even ambitious undergraduates in Physics and Biology. It is also suitable for the researchers and engineers in Physics, Biology and water science.

Excess Electrons in Dielectric Media

Excess Electrons in Dielectric Media
Author: Christiane Ferradini
Publisher: CRC Press
Total Pages: 454
Release: 1991-08-05
Genre: Science
ISBN: 9780849369629

This book provides a comprehensive review of the present knowledge and current problems concerning physical-chemical aspects of the behavior of excess electrons in various media. The book's 13 chapters strike a balance between theoretical and experimental accounts and provide in-depth presentations of specific subjects. Among the several topics discussed in this stimulating volume are primary interactions, transport, and relaxation of excess electrons of a few tens of electron-Volts in various solid and liquid materials; energetics and transport properties of electrons after thermalization in non-polar dielectric liquids; quantum simulation methods; and electron solvation in polar liquids and of excess electrons trapped in polar matrices at low temperature. Applications of these concepts are discussed as well, including hot electron transport in silicon dioxide, the fate of excess electrons created in polar dielectric liquids by photoelectrochemical methods or by cathodic generation, and excess electron production and decay in organic microheterogeneous systems. Researchers, instructors, and engineers working in the radiation sciences, condensed-matter physics, chemical physics, biophysics, photochemistry, and the biochemistry of electron transfer and electrochemistry should consider this book to be an invaluable reference resource.

Chemical Modelling Volume 13

Chemical Modelling Volume 13
Author: Michael Springborg
Publisher: Royal Society of Chemistry
Total Pages: 292
Release: 2016-11-04
Genre: Reference
ISBN: 1782625410

Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.

The Attribute of Water

The Attribute of Water
Author: Chang Q Sun
Publisher: Springer
Total Pages: 512
Release: 2016-02-13
Genre: Science
ISBN: 9811001804

This book features the latest advances and future trends in water science and technology. It also discusses the scientific popularization and quantitative resolution of a variety of mysterious properties of water and ice from the perspective of hydrogen-bond cooperativity in response to stimuli such as chemical contamination, electrification, magnetification, mechanical compression, molecular undercoordination, and thermal excitation. Anomalies include the floating of ice, the Hofmeister effect in solutions, regelation of ice, slipperiness of ice, water’s tough skin, the Mpemba paradox, and the floating bridge. It also addresses the superfluidity of microchannels, hydrogen bond potentials, nanodroplet and bubble thermodynamics, quasisolidity and supersolidity, controlling superhydrophobicity–superhydrophilicity transition, and high-pressure ice formation. The target audience for this book includes students, senior scholars, engineers and practitioners in the area of physical chemistry, biology, as well as aqueous and colloid solutions.

Electron and Phonon Spectrometrics

Electron and Phonon Spectrometrics
Author: Chang Q Sun
Publisher: Springer Nature
Total Pages: 517
Release: 2020-04-03
Genre: Science
ISBN: 9811531765

This book presents the latest advances and future trends in electron and phonon spectrometrics, focusing on combined techniques using electron emissions, electron diffraction, and phonon absorption and reflection spectrometrics from a substance under various perturbations to obtain new information on bond-electron-phonon dynamics. Discussing the principles of the bond order-length-strength (BOLS) correlation, nonbonding electron polarization (NEP), local bond average (LBA), and multi-field lattice oscillation dynamics for systems under perturbation, the book covers topics like differential photoelectron/phonon spectrometrics (DPS), which distils transition of the length, energy, stiffness and the fraction of bonds upon chemical or physical conditioning; and the derived performance of electrons in various bands in terms of quantum entrapment and polarization. This book appeals to researchers, scientists and engineers in the fields of chemistry, physics, surface and interface science, and materials science and engineering who are interested in electron and phonon spectrometrics.

Electron and Phonon Spectrometrics

Electron and Phonon Spectrometrics
Author: Chang Q. Sun
Publisher:
Total Pages:
Release: 2020
Genre: Electronic books
ISBN: 9789811531774

This book presents the latest advances and future trends in electron and phonon spectrometrics, focusing on combined techniques using electron emissions, electron diffraction, and phonon absorption and reflection spectrometrics from a substance under various perturbations to obtain new information on bond-electron-phonon dynamics. Discussing the principles of the bond order-length-strength (BOLS) correlation, nonbonding electron polarization (NEP), local bond average (LBA), and multi-field lattice oscillation dynamics for systems under perturbation, the book covers topics like differential photoelectron/phonon spectrometrics (DPS), which distils transition of the length, energy, stiffness and the fraction of bonds upon chemical or physical conditioning; and the derived performance of electrons in various bands in terms of quantum entrapment and polarization. This book appeals to researchers, scientists and engineers in the fields of chemistry, physics, surface and interface science, and materials science and engineering who are interested in electron and phonon spectrometrics.

Congress Proceedings

Congress Proceedings
Author: William C. Dewey
Publisher: Elsevier
Total Pages: 1087
Release: 2013-10-02
Genre: Medical
ISBN: 1483264173

Congress Proceedings

Electron Transfer

Electron Transfer
Author: Joshua Jortner
Publisher: John Wiley & Sons
Total Pages: 759
Release: 2009-09-09
Genre: Science
ISBN: 0470142189

an integrated approach to electron transfer phenomena This two-part stand-alone volume in the prestigious Advances in Chemical Physics series provides the most comprehensive overview of electron transfer science today. It draws on cutting-edge research from diverse areas of chemistry, physics, and biology-covering the most recent developments in the field, and pointing to important future trends. This initial volume includes: * A historical perspective spanning five decades * A review of concepts, problems, and ideas in current research * Electron transfer in isolated molecules and in clusters * General theory, including useful algorithms * Spectra and electron transfer kinetics in bridged compounds The second volume covers solvent control, ultrafast electron transfer and coherence effects, molecular electronics, electron transfer and chemistry, and biomolecules. Electron transfer science has seen tremendous progress in recent years. Technological innovations, most notably the advent of femtosecond lasers, now permit the real-time investigation of intramolecular and intermolecular electron transfer processes on a time scale of nuclear motion. New scientific information abounds, illuminating the processes of energy acquisition, storage, and disposal in large molecules, clusters, condensed phase, and biophysical systems. Electron Transfer: From Isolated Molecules to Biomolecules is the first book devoted to the exciting work being done in nonradiative electron transfer dynamics today. This two-part edited volume emphasizes the interdisciplinary nature of the field, bringing together the contributions of pioneers in chemistry, physics, and biology. Both theoretical and experimental topics are featured. The authors describe modern approaches to the exploration of different systems, including supersonic beam techniques, femtosecond laser spectroscopy, chemical syntheses, and methods in genetic and chemical engineering. They examine applications in such areas as supersonic jets, solvents, electrodes, semi- conductors, respiratory and enzymatic protein systems, photosynthesis, and more. They also relate electron transfer and radiationless transitions theory to pertinent physical phenomena, and provide a conceptual framework for the different processes. Complete with over two hundred illustrations, Part One reviews developments in the field since its inception fifty years ago, and discusses electron transfer phenomena in both isolated molecules and in clusters. It outlines the general theory, exploring areas of the control of kinetics, structure-function relationships, fluctuations, coherence, and coupling to solvents with complex spectral density in different types of electron transfer processes. Timely, comprehensive, and authoritative, Electron Transfer: From Isolated Molecules to Biomolecules is an essential resource for physical chemists, molecular physicists, and researchers working in nonradiative dynamics today.

Large Finite Systems

Large Finite Systems
Author: Joshua Jortner
Publisher: Springer Science & Business Media
Total Pages: 391
Release: 2012-12-06
Genre: Science
ISBN: 9400940017

The Twentieth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The Twentieth Jerusalem Symposium marked an auspicious occasion. commemorating two decades of this scientific endeavour. The topic at this year's Jerusalem Symposium was Large Finite Systems which constitutes a truly interdisciplinary subject of central interest in the broad areas of chemistry. physics. astrophysics and biophysics. The main theme of the Symposium was built around bridging the gap between molecular. surface and condensed matter chemical physics. Emphasis was placed on the interrelationship between the properties of large molecules. van der Waals complexes and clusters. focusing on the structure. dynamics of nuclear motion. quantum and thermodynamics size effects. the nature of electronic states and excited-state energetics and dynamics of large finite systems. The interdisciplinary nature of these research areas was deliberated by intensive and extensive interactions between scientists from different disciplines and between theory and experiment. This volume provides a record of the invited lectures at the Symposium.