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Author: Jan H. Jensen Publisher: CRC Press ISBN: 1420075276 Category : Science Languages : en Pages : 192
Book Description
Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Author: Jan H. Jensen Publisher: CRC Press ISBN: 1420075276 Category : Science Languages : en Pages : 192
Book Description
Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Author: David D. Briske Publisher: Springer ISBN: 3319467093 Category : Technology & Engineering Languages : en Pages : 664
Book Description
This book is open access under a CC BY-NC 2.5 license. This book provides an unprecedented synthesis of the current status of scientific and management knowledge regarding global rangelands and the major challenges that confront them. It has been organized around three major themes. The first summarizes the conceptual advances that have occurred in the rangeland profession. The second addresses the implications of these conceptual advances to management and policy. The third assesses several major challenges confronting global rangelands in the 21st century. This book will compliment applied range management textbooks by describing the conceptual foundation on which the rangeland profession is based. It has been written to be accessible to a broad audience, including ecosystem managers, educators, students and policy makers. The content is founded on the collective experience, knowledge and commitment of 80 authors who have worked in rangelands throughout the world. Their collective contributions indicate that a more comprehensive framework is necessary to address the complex challenges confronting global rangelands. Rangelands represent adaptive social-ecological systems, in which societal values, organizations and capacities are of equal importance to, and interact with, those of ecological processes. A more comprehensive framework for rangeland systems may enable management agencies, and educational, research and policy making organizations to more effectively assess complex problems and develop appropriate solutions.
Author: Baron Peters Publisher: Elsevier ISBN: 0444594701 Category : Technology & Engineering Languages : en Pages : 636
Book Description
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
Author: Gregory R. Bowman Publisher: Springer Science & Business Media ISBN: 9400776063 Category : Science Languages : en Pages : 148
Book Description
The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.
Author: R. Gandour Publisher: Springer Science & Business Media ISBN: 1468499785 Category : Science Languages : en Pages : 625
Book Description
The transItIOn-state theory has been, from the point of its inception, the most influential principle in the development of our knowledge of reaction mechanisms in solution. It is natural that as the field of biochemical dynamics has achieved new levels of refinement its students have increasingly adopted the concepts and methods of transition-state theory. Indeed, every dynamical problem of biochemistry finds its most elegant and economical statement in the terms of this theory. Enzyme catalytic power, for example, derives from the interaction of enzyme and substrate structures in the transition state, so that an understanding of this power must grow from a knowledge of these structures and interactions. Similarly, transition-state interactions, and the way in which they change as protein structure is altered, constitute the pivotal feature upon which molecular evolution must turn. The complete, coupled dynamical system of the organism, incorporating the transport of matter and energy as well as local chemical processes, will eventually have to yield to a description of its component transition-state structures and their energetic response characteristics, even if the form of the description goes beyond present-day transition-state theory. Finally, the importance of biochemical effectors in medicine and agriculture carries the subject into the world of practical affairs, in the use of transition-state information for the construction of ultra potent biological agents.
Author: Jaemoon Yang Publisher: John Wiley & Sons ISBN: 0470199040 Category : Science Languages : en Pages : 222
Book Description
This book furthers readers’ understanding of the amazing features of six-membered transition states in stereoselective organic reactions. Comprehensive and logically organized, it covers reactions classified in four categories: [3,3]-sigmatropic rearrangements, aldol reactions, metal allylation reactions, and stereoselective reductions. There is a thorough discussion of each reaction category, along with computational studies that support a proposal of a six-membered state. The book assists professors, researchers, and students in proposing reasonable transition states for the description of newly discovered stereoselective reactions.
Author: C.Richard A. Catlow Publisher: Elsevier ISBN: 0128050586 Category : Technology & Engineering Languages : en Pages : 372
Book Description
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. - Authored and edited by experts in the field of micro- and meso-porous materials - Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies - Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science
Author: Donald Firesmith Publisher: CUP Archive ISBN: 9780521648233 Category : Computers Languages : en Pages : 292
Book Description
OPEN (Object-oriented Process, Environment and Notation) is an international de facto standard object-oriented development method developed and maintained by the OPEN Consortium. OPEN consists of the OPEN Modeling Language (OML) as well as process, metrics, etc. This book specifies OML, a small but vital component of the complete OPEN method. It uses diagrams, tables, Web references and text to present the syntax, semantics and rationale behind OML. It documents version 1.0 of OML so that object-oriented modelers can learn and use it, and upperCASE vendors can support it.
Author: Jan H. Jensen
Author: Jan H. Jensen
Author: David D. Briske
Author: Baron Peters
Author: Gregory R. Bowman
Author: R. Gandour
Author: Jaemoon Yang
Author: Robert Lynn Julian
Author: C.Richard A. Catlow
Author: Donald Firesmith
Author: Robert Calvin Williams