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Books on the topic 'Stochastic Simulation of Chemical Reactions'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Warshel, Arieh. Computer modeling of chemical reactions in enzymes and solutions. Wiley, 1997.

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2

J, Tóth, ed. Mathematical models of chemical reactions: Theory and applications of deterministic and stochastic models. Manchester University Press, 1989.

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3

Doraiswamy, L. K. The analysis of chemically reacting systems: A stochastic approach. Gordon and Breach Science Publishers, 1987.

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4

Computer modeling of chemical reactions in enzymes and solutions. Wiley, 1991.

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5

Péter, Érdi. Mathematical models of chemical reactions: Theory and applications of deterministic and stochastic models. Princeton University Press, 1989.

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6

Hippe, Z. Artificial intelligence in chemistry: Structure elucidation and simulation of organic reactions. Elsevier, 1991.

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7

Stewart, Warren E., and Warren E. Stewart. Computer-aided modeling of reactive systems. Wiley, 2008.

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8

Geochemical reaction modeling: Concepts and applications. Oxford University Press, 1996.

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9

Kaznessis, Yiannis Nikolaos. Statistical thermodynamics and stochastic kinetics: An introduction for engineers. Cambridge University Press, 2012.

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10

Bethke, Craig. Geochemical and biogeochemical reaction modeling. 2nd ed. Cambridge University Press, 2008.

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11

Bethke, Craig. Geochemical and biogeochemical reaction modeling. 2nd ed. Oxford University Press, 2008.

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12

Bethke, Craig. Geochemical and biogeochemical reaction modeling. 2nd ed. Oxford University Press, 2008.

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13

Bethke, Craig. Geochemical and biogeochemical reaction modeling. 2nd ed. Oxford University Press, 2008.

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14

Geochemical and biogeochemical reaction modeling. 2nd ed. Oxford University Press, 2008.

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15

Gallis, M. A. The maximum entropy approach applied to energy exchange, chemical reactions and ionisation in the direct simulation Monte Carlo method for rarefied hypersonic flows. Imperial College of Science Technology and Medicine, 1993.

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16

Parente, Alessandro, and Juray De Wilde. Bridging Scales in Modelling and Simulation of Non-Reacting and Reacting Flows. Elsevier Science & Technology Books, 2018.

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17

Meeder, J. P. Numerical Simulation of Chemical Reactions in Point-Source Plumes. Delft Univ Pr, 1998.

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18

Center, Lewis Research, ed. Mixing and non-equilibrium chemical reaction in a compressible mixing layer. State University of New York, 1991.

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19

Center, Lewis Research, ed. Mixing and non-equilibrium chemical reaction in a compressible mixing layer. State University of New York, 1991.

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20

Warnatz, J. Complex Chemical Reaction Systems: Mathematical Modelling and Simulation : Proceedings (Springer Series in Chemical Physics). Springer-Verlag, 1987.

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21

H, Parlar, ed. Reactions and processes. Springer, 1991.

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22

1959-, Fox Rodney O., and Marchisio Daniele L, eds. Multiphase reacting flows: Modelling and simulation. Springer, 2007.

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23

Stewart, Warren E., and Michael Caracotsios. Computer-Aided Modeling of Reactive Systems. Wiley-Interscience, 2008.

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24

Stewart, Warren E., and Michael Caracotsios. Computer-Aided Modeling of Reactive Systems. American Institute of Chemical Engineers, 2008.

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25

Öttinger, Hans Christian. Stochastic Processes in Polymeric Fluids: Tools and Examples for Developing Simulation Algorithms. 1996.

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26

Erdi, P., and J. Toth. Mathematical Models of Chemical Reactions: Theory and Applications of Deterministic and Stochastic Models (Nonlinear Science). Princeton Univ Pr, 1989.

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27

J, Warnatz, Jäger W. 1940-, and Workshop on Modelling of Chemical Reaction Systems (2nd : 1986 : Heidelberg, West Germany), eds. Complex chemical reaction systems: Mathematical modelling and simulation : proceedings of the second workshop, Heidelberg, Fed. Rep. of Germany, August 11-15, 1986. Springer-Verlag, 1987.

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28

Erdi, P., and J. Toth. Mathematical Models of Chemical Reactions: Theory & Applications of Deterministic & Stochastic Models (Nonlinear Science: Theory and Applications). John Wiley & Sons Inc, 1992.

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29

H, Loeppert Richard, Schwab A. Paul, Goldberg Sabine, and Soil Science Society of America. Division S-1., eds. Chemical equilibrium and reaction models. Soil Science Society of America, 1995.

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30

Bethke, Craig M. Geochemical and Biogeochemical Reaction Modeling. 2nd ed. Cambridge University Press, 2007.

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31

Effects of material degradation on the structural integrity of composite materials: Experimental investigation and modeling of high temperature degradation mechanisms : final report for grant NAG3-1760. National Aeronautics and Space Administration, 1996.

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32

Bethke, Craig M. Geochemical and Biogeochemical Reaction Modeling. Cambridge University Press, 2010.

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33

H, Hou T., Tiwari S. N, and United States. National Aeronautics and Space Administration., eds. Studies in chemoviscosity modeling for thermosetting resins: Progress report for the period ended January 31, 1987. Old Dominion University Research Foundation, 1987.

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34

1942-, Schulz Horst D., Teutsch Georg, and Deutsche Forschungsgemeinschaft. Schwerpunktprogramm 546 Geochemische Prozesse mit Langzeitfolgen im Anthropogen Beeinflüssten Sickerwasser und Grundwasser., eds. Geochemical processes: Conceptual models for reactive transport in soil and groundwater. Wiley-VCH, 2002.

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35

(Editor), Horst D. Schulz, and Georg Teutsch (Editor), eds. Geochemical Processes: Conceptual Models for Reactive Transport in Soil and Groundwater. Research Report. Wiley-VCH, 2002.

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36

Folkers, Gerd, Raimund Mannhold, Hugo Kubinyi, and Gabriele Cruciani. Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction. Wiley-VCH Verlag GmbH, 2006.

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37

Folkers, Gerd, Raimund Mannhold, Hugo Kubinyi, and Gabriele Cruciani. Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction. Wiley & Sons, Incorporated, John, 2006.

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38

(Contributor), A. A. Christy, L. Eriksson (Contributor), M. Feinberg (Contributor), et al., eds. Chemometrics in Environmental Chemistry - Applications (The Handbook of Environmental Chemistry Series). Springer, 1995.

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39

(Editor), Gabriele Cruciani, Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), and Gerd Folkers (Series Editor), eds. Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction (Methods and Principles in Medicinal Chemistry). Wiley-VCH, 2006.

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40

Nitzan, Abraham. Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.001.0001.

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This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes t

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41

Gabriele, Cruciani, ed. Molecular interaction fields: Applications in drug discovery and ADME prediction. Wiley-VCH, 2005.

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42

Molecular interaction fields: Applications in drug discovery and ADME prediction. Wiley-VCH, 2006.

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43

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Introduction to Condensed-Phase Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0009.

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This chapter discusses chemical reactions in solution; first, how solvents modify the potential energy surface of the reacting molecules and second, the role of diffusion. As a first approximation, solvent effects are described by models where the solvent is represented by a dielectric continuum, focusing on the Onsager reaction-field model for solvation of polar molecules. The reactants of bimolecular reactions are brought into contact by diffusion, and the interplay between diffusion and chemical reaction that determines the overall reaction rate is described. The solution to Fick’s second l

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44

Billing, Gert D., ed. The Quantum Classical Theory. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.001.0001.

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Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc. These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes. This book gives an overview of quantum-classical methods that are currently use

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45

Henriksen, Niels E., and Flemming Y. Hansen. Theories of Molecular Reaction Dynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.001.0001.

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This book deals with a central topic at the interface of chemistry and physics—the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of

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46

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Dynamic Solvent Effects: Kramers Theory and Beyond. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0011.

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This chapter discusses dynamical solvent effects on the rate constants for chemical reactions in solution. The effect is described by stochastic dynamics, where the influence of the solvent on the reaction dynamics is included by describing the motion along the reaction coordinate as Brownian motion. Two theoretical approaches are discussed: Kramers theory with a constant time-independent solvent friction coefficient and Grote–Hynes theory, a generalization of Kramers theory, based on the generalized Langevin equation with a time-dependent solvent friction coefficient. The expressions for the

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47

Allen, Michael P., and Dominic J. Tildesley. Advanced Monte Carlo methods. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0009.

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This chapter describes the ways in which the Monte Carlo importance sampling method may be adapted to improve the calculation of ensemble averages, particularly those associated with free energy differences. These approaches include umbrella sampling, non-Boltzmann sampling, the Wang–Landau method, and nested sampling. In addition, a range of special techniques have been developed to accelerate the simulation of flexible molecules, such as polymers. These approaches are illustrated with scientific examples and program code. The chapter also explains the analysis of such simulations using techn

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