Exploring The Ultrafast Excited State Dynamics Of Transition Metal Complexes With Ab Inito Multiple Spawning

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Conical Intersections

Author : Wolfgang Domcke
Publisher : World Scientific
ISBN 13 : 9814313440
Total Pages : 769 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Conical Intersections by : Wolfgang Domcke

Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2011 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.

Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Conical Intersections

Author : Wolfgang Domcke
Publisher : World Scientific
ISBN 13 : 9812386726
Total Pages : 857 pages
Book Rating : 4.8/5 (123 download)

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Book Synopsis Conical Intersections by : Wolfgang Domcke

Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2004 with total page 857 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.

Molecular Materials

Author : Duncan W. Bruce
Publisher : John Wiley & Sons
ISBN 13 : 1119972957
Total Pages : 455 pages
Book Rating : 4.1/5 (199 download)

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Book Synopsis Molecular Materials by : Duncan W. Bruce

Download or read book Molecular Materials written by Duncan W. Bruce and published by John Wiley & Sons. This book was released on 2011-04-04 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: “... the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Quantum Chemistry in the Age of Machine Learning

Author : Pavlo O. Dral
Publisher : Elsevier
ISBN 13 : 0323886043
Total Pages : 702 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

Molecular Reaction Dynamics

Author : Raphael D. Levine
Publisher : Cambridge University Press
ISBN 13 : 9781139442879
Total Pages : 574 pages
Book Rating : 4.4/5 (428 download)

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Book Synopsis Molecular Reaction Dynamics by : Raphael D. Levine

Download or read book Molecular Reaction Dynamics written by Raphael D. Levine and published by Cambridge University Press. This book was released on 2009-06-04 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Ab Initio Molecular Dynamics

Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx

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.

Electronic Aspects of Organic Photochemistry

Author : Josef Michl
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 504 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Electronic Aspects of Organic Photochemistry by : Josef Michl

Download or read book Electronic Aspects of Organic Photochemistry written by Josef Michl and published by Wiley-Interscience. This book was released on 1990-09-03 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Devoted to the theoretical aspects of organic photochemistry, with detailed analysis of the electronic nature of the elementary photochemical reaction steps. Presented here is much information otherwise only to be found scattered throughout the journal literature. Includes computer programs used for computations and graphical representations.

Dynamics of Molecular Collisions

Author : W. Miller
Publisher : Springer Science & Business Media
ISBN 13 : 1475706448
Total Pages : 391 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Dynamics of Molecular Collisions by : W. Miller

Download or read book Dynamics of Molecular Collisions written by W. Miller and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: Activity in any theoretical area is usually stimulated by new experimental techniques and the resulting opportunity of measuring phenomena that were previously inaccessible. Such has been the case in the area under consideration he re beginning about fifteen years aga when the possibility of studying chemical reactions in crossed molecular beams captured the imagination of physical chemists, for one could imagine investigating chemical kinetics at the same level of molecular detail that had previously been possible only in spectroscopic investigations of molecular stucture. This created an interest among chemists in scattering theory, the molecular level description of a bimolecular collision process. Many other new and also powerful experimental techniques have evolved to supplement the molecular be am method, and the resulting wealth of new information about chemical dynamics has generated the present intense activity in molecular collision theory. During the early years when chemists were first becoming acquainted with scattering theory, it was mainly a matter of reading the physics literature because scattering experiments have long been the staple of that field. It was natural to apply the approximations and models that had been developed for nuclear and elementary particle physics, and although some of them were useful in describing molecular collision phenomena, many were not.

Charge and Energy Transfer Dynamics in Molecular Systems

Author : Volkhard May
Publisher : John Wiley & Sons
ISBN 13 : 3527633812
Total Pages : 600 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Charge and Energy Transfer Dynamics in Molecular Systems by : Volkhard May

Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2011-04-27 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.

Excited States and Photochemistry of Organic Molecules

Author : Martin Klessinger
Publisher : VCH Publishers
ISBN 13 :
Total Pages : 576 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Excited States and Photochemistry of Organic Molecules by : Martin Klessinger

Download or read book Excited States and Photochemistry of Organic Molecules written by Martin Klessinger and published by VCH Publishers. This book was released on 1995 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: A significantly updated translation of Lichtabsorption und Photochemie Organischer Molekule, published by VCH in 1989. A graduate textbook that provides a qualitative description of electronic excitation in organic molecules and of the associated spectroscopy, photophysics, and photochemistry. The treatment is non- mathematical and emphasizes the use of simple qualitative models for developing an intuitive feeling for the course of photophysical and photochemical processes in terms of potential energy hypersurfaces. Special attention is paid to recent developments, particularly to the role of conical intersections. Annotation copyright by Book News, Inc., Portland, OR

A New Dimension to Quantum Chemistry

Author : Yukio Yamaguchi
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 500 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis A New Dimension to Quantum Chemistry by : Yukio Yamaguchi

Download or read book A New Dimension to Quantum Chemistry written by Yukio Yamaguchi and published by Oxford University Press, USA. This book was released on 1994 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

A New Generation Material Graphene: Applications in Water Technology

Author : Mu. Naushad
Publisher : Springer
ISBN 13 : 331975484X
Total Pages : 476 pages
Book Rating : 4.3/5 (197 download)

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Book Synopsis A New Generation Material Graphene: Applications in Water Technology by : Mu. Naushad

Download or read book A New Generation Material Graphene: Applications in Water Technology written by Mu. Naushad and published by Springer. This book was released on 2018-06-20 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a unique collection of up-to-date applications of graphene for water science. Because water is an invaluable resource and the intelligent use and maintenance of water supplies is one of the most important and crucial challenges that stand before mankind, new technologies are constantly being sought to lower the cost and footprint of processes that make use of water resources as potable water as well as water for agriculture and industry, which are always in desperate demand. Much research is focused on graphene for different water treatment uses. Graphene, whose discovery won the 2010 Nobel Prize in physics, has been a shining star in the material science in the past few years. Owing to its interesting electrical, optical, mechanical and chemical properties, graphene has found potential applications in a wide range of areas, including water purification technology. A new type of graphene-based filter could be the key to managing the global water crisis. According to the World Economic Forum's Global Risks Report, lack of access to safe, clean water is the biggest risk to society over the coming decade. Yet some of these risks could be mitigated by the development of this filter, which is so strong and stable that it can be used for extended periods in the harshest corrosive environments, and with less maintenance than other filters on the market. The graphene-based filter could be used to filter chemicals, viruses, or bacteria from a range of liquids. It could be used to purify water, dairy products or wine, or in the production of pharmaceuticals. This book provides practical information to all those who are involved in this field.

Introduction to Quantum Mechanics

Author : David J. Tannor
Publisher : University Science Books
ISBN 13 : 9781891389238
Total Pages : 600 pages
Book Rating : 4.3/5 (892 download)

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Book Synopsis Introduction to Quantum Mechanics by : David J. Tannor

Download or read book Introduction to Quantum Mechanics written by David J. Tannor and published by University Science Books. This book was released on 2007-01-31 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Quantum Mechanics covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.

Photoinduced Molecular Dynamics in Solution

Author : Gianluca Levi
Publisher : Springer
ISBN 13 : 9783030286132
Total Pages : 208 pages
Book Rating : 4.2/5 (861 download)

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Book Synopsis Photoinduced Molecular Dynamics in Solution by : Gianluca Levi

Download or read book Photoinduced Molecular Dynamics in Solution written by Gianluca Levi and published by Springer. This book was released on 2020-09-19 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.

Transition Metal and Rare Earth Compounds

Author : Hartmut Yersin
Publisher : Springer Science & Business Media
ISBN 13 : 3540679863
Total Pages : 198 pages
Book Rating : 4.5/5 (46 download)

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Book Synopsis Transition Metal and Rare Earth Compounds by : Hartmut Yersin

Download or read book Transition Metal and Rare Earth Compounds written by Hartmut Yersin and published by Springer Science & Business Media. This book was released on 2001 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal and rare earth compounds are investigated intensively because of important questions concerning fundamental research problems. More recently also their enormous potential for the development of new materials for photophysical and photochemical applications has been explored. Thus, it is important to focus on a deeper understanding of the elctronic energies, transition prohabilities, intermolecular interactions, etc.. This task has been accomplished by leading researchers in the field. They present introductions into, but also detailed reviews of the current state of knowledge of three different subjects.