Reaction Rate Theory And Rare Events

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Reaction Rate Theory and Rare Events

Author : Baron Peters
Publisher : Elsevier
ISBN 13 : 0444594701
Total Pages : 634 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Reaction Rate Theory and Rare Events by : Baron Peters

Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events Uses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Efficient Control and Spontaneous Transitions

Author : Miranda Louwerse
Publisher : Springer Nature
ISBN 13 : 303140534X
Total Pages : 123 pages
Book Rating : 4.0/5 (314 download)

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Book Synopsis Efficient Control and Spontaneous Transitions by : Miranda Louwerse

Download or read book Efficient Control and Spontaneous Transitions written by Miranda Louwerse and published by Springer Nature. This book was released on 2023-12-02 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis addresses deep questions that cut to the physical and informational essence of central chemical quantities such as transition paths and reaction mechanisms and proposes fundamental new connections between transition-path theory, linear-response theory, nonequilibrium thermodynamics, and information theory. The author investigates slow, energetically efficient driving protocols that drive a system between conformations corresponding to endpoints of a reaction, aiming to find connections between principles of efficient driving and the spontaneous transition mechanism in the absence of driving. First, an alternative perspective of transition-path theory is developed that unifies it with stochastic thermodynamics to describe flows of entropy, energy, and information during the reaction. This also provides an optimization criterion for selecting collective variables. Next, protocols are designed which invert the magnetization of a 3×3 Ising model with minimal energetic cost, and it is determined that using multiple control parameters allows the system to be driven along a fast-relaxing pathway between reaction endpoints. Finally, the author compares these protocols with the spontaneous transition mechanism for magnetization inversion in the same Ising model, finding that designed protocols capture general features of the spontaneous mechanism and energetics given the constraints on the control parameters. This work represents a major step forward in our understanding of rare events and provides a basis for investigating the connection between efficient protocols and spontaneous transition mechanisms which can be further probed in a wider variety of systems.

Flexible Metal–Organic Frameworks

Author : Susumu Kitagawa
Publisher : Royal Society of Chemistry
ISBN 13 : 1839164522
Total Pages : 397 pages
Book Rating : 4.8/5 (391 download)

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Book Synopsis Flexible Metal–Organic Frameworks by : Susumu Kitagawa

Download or read book Flexible Metal–Organic Frameworks written by Susumu Kitagawa and published by Royal Society of Chemistry. This book was released on 2024-03-25 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Advances in Quantum Systems in Chemistry, Physics, and Biology

Author : Liliana Mammino
Publisher : Springer Nature
ISBN 13 : 3030349411
Total Pages : 472 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Advances in Quantum Systems in Chemistry, Physics, and Biology by : Liliana Mammino

Download or read book Advances in Quantum Systems in Chemistry, Physics, and Biology written by Liliana Mammino and published by Springer Nature. This book was released on 2020-02-05 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

Introductory Organic Chemistry and Hydrocarbons

Author : Caio Lima Firme
Publisher : CRC Press
ISBN 13 : 1351205773
Total Pages : 419 pages
Book Rating : 4.3/5 (512 download)

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Book Synopsis Introductory Organic Chemistry and Hydrocarbons by : Caio Lima Firme

Download or read book Introductory Organic Chemistry and Hydrocarbons written by Caio Lima Firme and published by CRC Press. This book was released on 2019-08-28 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: A novel proposal for teaching organic chemistry based on a broader and simplified use of quantum chemistry theories and notions of some statistical thermodynamic concepts aiming to enrich the learning process of the organic molecular properties and organic reactions. A detailed physical chemistry approach to teach organic chemistry for undergraduate students is the main aim of this book. A secondary objective is to familiarize undergraduate students with computational chemistry since most of illustrations of optimized geometries (plus some topological graphs) and information is from quantum chemistry outputs which will also enable students to obtain a deeper understanding of organic chemistry.

Charge and Energy Transfer Dynamics in Molecular Systems

Author : Volkhard May
Publisher : John Wiley & Sons
ISBN 13 : 3527339787
Total Pages : 549 pages
Book Rating : 4.5/5 (273 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 2023-08-28 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.

Nucleation of Water

Author : Ari Laaksonen
Publisher : Elsevier
ISBN 13 : 0128143215
Total Pages : 294 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Nucleation of Water by : Ari Laaksonen

Download or read book Nucleation of Water written by Ari Laaksonen and published by Elsevier. This book was released on 2021-12-06 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nucleation of Water: From Fundamental Science to Atmospheric and Additional Applications provides a comprehensive accounting of the current state-of-the-art regarding the nucleation of water. It covers vapor-liquid, liquid-vapor, liquid-ice and vapor-ice transitions and describes basic kinetic and thermodynamic concepts in a manner understandable to researchers working on specific applications. The main focus of the book lies in atmospheric phenomena, but it also describes engineering and biological applications. Bubble nucleation, although not of major atmospheric relevance, is included for completeness. This book presents a single, go-to resource that will help readers understand the breadth and depth of nucleation, both in theory and in real-world examples. Offers a single, comprehensive work on water nucleation, including cutting- edge research on ice, cloud and bubble nucleation Written primarily for atmospheric scientists, but it also presents the theories in such a way that researchers in other disciplines will find it useful Written by one of the world's foremost experts on ice nucleation

Green Imprinted Materials

Author : Rüstem Keçili
Publisher : Elsevier
ISBN 13 : 0443154325
Total Pages : 486 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Green Imprinted Materials by : Rüstem Keçili

Download or read book Green Imprinted Materials written by Rüstem Keçili and published by Elsevier. This book was released on 2024-03-19 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green Imprinted Materials provides a comprehensive overview of green aspects to MIPs. With a strong focus on food and environment, this book provides insights into the state-of-the-art and practice of green chemistry and its approaches to imprinting. Methodologies for the preparation of these materials, as well as their potential in developing sustainable separation and sensing processes in analytical and bioanalytical chemistry are critically discussed throughout the book. Future perspectives of green imprinting technology is also evaluated. This book is a valuable resource for researchers and graduate students in molecular imprinting science and technology and those interested in green chemistry and all those who wish to broaden their knowledge in the allied field. Explores innovative strategies to materials science, molecular imprinting technology, polymer chemistry and green chemistry, as well as their applications for environmental, biological and food samples Presents a plethora of novel and advantageous materials which have gathered the most pronounced attention over recent years Provides state-of-the-art technologies and applications in MIP’s and green chemistry

Understanding Molecular Simulation

Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 0323913180
Total Pages : 868 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Understanding Molecular Simulation by : Daan Frenkel

Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2023-07-13 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning

Ab Initio Investigation of Ground-states and Ionic Motion in Particular in Zirconia-based Solid-oxide Electrolytes

Author : Julian Arndt Hirschfeld
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893368973
Total Pages : 161 pages
Book Rating : 4.8/5 (933 download)

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Book Synopsis Ab Initio Investigation of Ground-states and Ionic Motion in Particular in Zirconia-based Solid-oxide Electrolytes by : Julian Arndt Hirschfeld

Download or read book Ab Initio Investigation of Ground-states and Ionic Motion in Particular in Zirconia-based Solid-oxide Electrolytes written by Julian Arndt Hirschfeld and published by Forschungszentrum Jülich. This book was released on 2013 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Kinetics in Condensed Phases

Author : Ron Elber
Publisher : John Wiley & Sons
ISBN 13 : 1119176794
Total Pages : 268 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Molecular Kinetics in Condensed Phases by : Ron Elber

Download or read book Molecular Kinetics in Condensed Phases written by Ron Elber and published by John Wiley & Sons. This book was released on 2019-12-06 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.

In-Silico Approaches to Macromolecular Chemistry

Author : Minu Elizabeth Thomas
Publisher : Elsevier
ISBN 13 : 0323909965
Total Pages : 628 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis In-Silico Approaches to Macromolecular Chemistry by : Minu Elizabeth Thomas

Download or read book In-Silico Approaches to Macromolecular Chemistry written by Minu Elizabeth Thomas and published by Elsevier. This book was released on 2023-02-28 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. Highlights in silico studies of both bio and synthetic macromolecules in one book Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs

Fundamental Concepts in Heterogeneous Catalysis

Author : Jens K. Nørskov
Publisher : John Wiley & Sons
ISBN 13 : 1118888952
Total Pages : 228 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Fundamental Concepts in Heterogeneous Catalysis by : Jens K. Nørskov

Download or read book Fundamental Concepts in Heterogeneous Catalysis written by Jens K. Nørskov and published by John Wiley & Sons. This book was released on 2014-10-27 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is based on a graduate course and suitable as a primer for any newcomer to the field, this book is a detailed introduction to the experimental and computational methods that are used to study how solid surfaces act as catalysts. Features include: First comprehensive description of modern theory of heterogeneous catalysis Basis for understanding and designing experiments in the field Allows reader to understand catalyst design principles Introduction to important elements of energy transformation technology Test driven at Stanford University over several semesters

Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials, Volume 151

Author : Gregoire Nicolis
Publisher : John Wiley & Sons
ISBN 13 : 111816783X
Total Pages : 352 pages
Book Rating : 4.1/5 (181 download)

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Book Synopsis Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials, Volume 151 by : Gregoire Nicolis

Download or read book Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials, Volume 151 written by Gregoire Nicolis and published by John Wiley & Sons. This book was released on 2012-05-22 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series—the cutting edge of research in chemical physics The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series presents contributions from internationally renowned chemists and serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Kinetics and thermodynamics of fluctuation-induced transitions in multistable systems (G. Nicolis and C. Nicolis) Dynamical rare event simulation techniques for equilibrium and nonequilibrium systems (Titus S. van Erp) Confocal depolarized dynamic light scattering (M. Potenza, T. Sanvito, V. Degiorgio, and M. Giglio) The two-step mechanism and the solution-crystal spinodal for nucleation of crystals in solution (Peter G. Vekilov) Experimental studies of two-step nucleation during two-dimensional crystallization of colloidal particles with short-range attraction (John R. Savage, Liquan Pei, and Anthony D. Dinsmore) On the role of metastable intermediate states in the homogeneous nucleation of solids from solution (James F. Lutsko) Effects of protein size on the high-concentration/low-concentration phase transition (Patrick Grosfils) Geometric constraints in the self-assembly of mineral dendrites and platelets (John J. Kozak) What can mesoscopic level in situ observations teach us about kinetics and thermodynamics of protein crystallization? (Mike Sleutel, Dominique Maes, and Alexander Van Driessche) The ability of silica to induce biomimetic crystallization of calcium carbonate (Matthias Kellermeier, Emilio Melero-GarcÍa, Werner Kunz, and Juan Manuel GarcÍa-Ruiz)

Multiscale Materials Modeling for Nanomechanics

Author : Christopher R. Weinberger
Publisher : Springer
ISBN 13 : 3319334808
Total Pages : 547 pages
Book Rating : 4.3/5 (193 download)

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Book Synopsis Multiscale Materials Modeling for Nanomechanics by : Christopher R. Weinberger

Download or read book Multiscale Materials Modeling for Nanomechanics written by Christopher R. Weinberger and published by Springer. This book was released on 2016-08-30 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

Computational Chemistry

Author : Philippe G. Ciarlet
Publisher : Gulf Professional Publishing
ISBN 13 : 9780444512482
Total Pages : 928 pages
Book Rating : 4.5/5 (124 download)

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Book Synopsis Computational Chemistry by : Philippe G. Ciarlet

Download or read book Computational Chemistry written by Philippe G. Ciarlet and published by Gulf Professional Publishing. This book was released on 1990 with total page 928 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.

Advances in Chemical Physics, Volume 91

Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0470142030
Total Pages : 613 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Advances in Chemical Physics, Volume 91 by : Ilya Prigogine

Download or read book Advances in Chemical Physics, Volume 91 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.