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1

Han, Keli, and Tianshu Chu, eds. Reaction Rate Constant Computations. Cambridge: Royal Society of Chemistry, 2013. http://dx.doi.org/10.1039/9781849737753.

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2

Denisov, E. T. Liquid-Phase Reaction Rate Constants. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4684-8300-0.

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3

DaCosta, Herbert, and Maohong Fan, eds. Rate Constant Calculation for Thermal Reactions. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118166123.

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4

Edney, Edward. Hydroxyl radical rate constant intercomparison study. Research Triangle Park, NC: U.S. Environmental Protection Agency, Atmospheric Sciences Research Laboratory, 1987.

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5

Place, Emma Joanne. Degradation mechanisms and rate constant analysis of some polymers. Birmingham: University of Birmingham, 1998.

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6

Edney, Edward. Validation of OH radical reaction rate constant test protocol. Research Triangle Park, NC: U.S. Environmental Protection Agency, Atmospheric Sciences Research Laboratory, 1986.

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7

DaCosta, Herbert. Rate constant estimation for thermal reactions: Methods and applications. Hoboken, N.J: Wiley, 2012.

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8

Abrahamsson, Erik. Atom-diatom scattering: From potential energy surfaces to rate constants. [Gothenburg]: Department of Chemistry, University of Gothenburg, 2008.

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9

Kuan, C. M. Convergence of learning algorithms with constant learning rates. [Urbana, Ill.]: College of Commerce and Business Administration, University of Illinois at Urbana-Champaign, 1990.

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10

Dateo, Christopher. Theoretical determination of chemical rate constants using novel time-dependent methods. Moffett Field, Calif: NASA National Aeronautics and Space Administration, Ames Research Center, 1994.

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11

Dateo, Christopher. Theoretical determination of chemical rate constants using novel time-dependent methods. Moffett Field, Calif: NASA National Aeronautics and Space Administration, Ames Research Center, 1994.

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12

Ellington, J. Jackson. Measurement of hydrolysis rate constants for evaluation of hazardous waste land disposal. Athens, GA: U.S. Environmental Protection Agency, Environmental Research Laboratory, 1987.

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13

Steen, William Charles. Microbial transformation rate constants of structurally diverse man-made chemicals: Project summary. Athens, GA: U.S. Environmental Protection Agency, Environmental Research Laboratory, 1991.

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14

Francis, Alvin C. An adaptive clock recovery scheme for constant bit rate real-time services. Ottawa: National Library of Canada, 1996.

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15

Berger, F. C. Heat transfer from propellant burning in a constant-volume chamber. [Downsview, Ont.]: Department of Aerospace Science and Engineering, University of Toronto, 1990.

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16

Yuen, Wai Kong. Applications of Cheeger's constant to the convergence rate of Markov chains on Rn. Toronto: University of Toronto, Dept. of Statistics, 1997.

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17

Chemical equilibria in solution: Dependence of rate and equilibrium constants on temperature and pressure. New York: Ellis Horwood/PTR Prentice Hall, 1992.

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18

Denisov, E. T. Handbook of antioxidants: Bond dissociation energies, rate constants, activation energies, and enthalpies of reactions. 2nd ed. Boca Raton, Fla: CRC Press, 2000.

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19

Handbook of antioxidants: Bond dissociation energies, rate constants, activation energies and enthalpies of reactions. Boca Raton: CRC, 1995.

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20

Denisov, E. T. Handbook of antioxidants: Bond dissociation energies, rate constants, activation energies, and enthalpies of reactions. Boca Raton: CRC Press, 1995.

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21

Tisdall, Grant W. C. A numerical model of reactive gas-particulate complex turbulent flow in a constant volume vessel. [Toronto, Ont.]: Dept. of Aerospace Science and Engineering, University of Toronto, 1992.

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22

Steen, William Charles. Interim protocol for measuring microbial transformation rate constants for suspended bacterial populations in aquatic systems. Athens, GA: U.S. Environmental Protection Agency, Environmental Research Laboratory, 1988.

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23

Steen, William Charles. Interim protocol for measuring microbial transformation rate constants for suspended bacterial populations in aquatic systems. Athens, GA: U.S. Environmental Protection Agency, Environmental Research Laboratory, 1988.

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24

McDonnell, Claire M. Rate and equilibrium constants for acid-catalysed reactions of aromatic and non-aromatic enols, alcohols andepoxides. Dublin: University College Dublin, 1996.

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25

Constantí Llombart i "Lo Rat Penat": Periodich lliterari quincenal (1884-1885). Valencia: Diputacio de Valencia, 1985.

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26

Elliot, A. J. The temperature dependence of the rate constants and yields for the simulation of the radiolysis of heavy water. Chalk River, Ont: Reactor Chemistry Branch, Chalk River Laboratories, 1996.

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27

Blasco, Ricard. Constantí Llombart i "Lo Rat-penat": Periódich lliterari quincenal (1884-1885). [València]: Diputació de València, 1985.

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28

Elliot, A. J. Rate constants and G-values for the simulation of the radiolysis of light water over the range 0-300C̊. Chalk River, Ont: System Chemistry & Corrosion Branch, Chalk River Laboratories, 1994.

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29

Freedom is a constant struggle: The Mississippi civil rights movement and its legacy. Chicago: University of Chicago Press, 2004.

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30

LeNeveu, D. M. Radionuclide mass transfer rates from a pinhole in a waste container for an inventory-limited and a constant concentration source. Pinawa, Man: AECL, 1996.

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31

Osborne, Craig. Measuring the rate constant and secondary a-deuterium kinetic isotope effect for the SN2 reaction between para-nitrobenzyl choride and cyanide ion in 15% aqueous DMSO. Sudbury, Ont: Laurentian University, 1996.

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32

Bruce, Cook. The Feasibility of measuring the rate constant and secondary [alpha]-deuterium kinetic isotope effect for the Sn2 reaction between sodium phenoxide and benzyl chloride at low concentrations of phenoxide ion. Sudbury, Ont: Laurentian University, 1995.

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33

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Rate Constants, Reactive Flux. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0005.

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This chapter discusses a direct approach to the calculation of the rate constant k(T) that bypasses the detailed state-to-state reaction cross-sections. The method is based on the calculation of the reactive flux across a dividing surface on the potential energy surface. Versions based on classical as well as quantum mechanics are described. The classical version and its relation to Wigner’s variational theorem and recrossings of the dividing surface is discussed. Neglecting recrossings, an approximate result based on the calculation of the classical one-way flux from reactants to products is considered. Recrossings can subsequently be included via a transmission coefficient. An alternative exact expression is formulated based on a canonical average of the flux time-correlation function. It concludes with the quantum mechanical definition of the flux operator and the derivation of a relation between the rate constant and a flux correlation function.
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34

Liquid-Phase Reaction Rate Constants. Springer, 2012.

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35

Denisov, E. T. Liquid-Phase Reaction Rate Constants. Springer, 2012.

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36

Leonard, Frances P. A Constant Race. Vantage Pr, 1988.

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37

Kawai, S., Y. Kim, Keli Han, Sebastien Canneaux, and Hyung J. Kim. Reaction Rate Constant Computations: Theories and Applications. Royal Society of Chemistry, The, 2013.

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38

Calculation of kinetic rate constants from thermodynamic data. [Washington, DC]: National Aeronautics and Space Administration, 1995.

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39

United States. National Aeronautics and Space Administration., ed. Calculation of kinetic rate constants from thermodynamic data. [Washington, DC]: National Aeronautics and Space Administration, 1995.

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40

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Static Solvent Effects, Transition-State Theory. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0010.

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This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. The static equilibrium structure of the solvent will modify the potential energy surface for the chemical reaction. This effect is analyzed within the framework of transition-state theory. The rate constant is expressed in terms of the potential of mean force at the activated complex. Various definitions of this potential and their relations to n-particle- and pair-distribution functions are considered. The potential of mean force may, for example, be defined such that the gradient of the potential gives the average force on an atom in the activated complex, Boltzmann averaged over all configurations of the solvent. It concludes with a discussion of a relation between the rate constants in the gas phase and in solution.
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41

Gas phase ion-molecule reaction rate constants through 1986. Tokyo, Japan: Ion Reaction Research Group of the Mass Spectroscopy Society of Japan, 1987.

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42

Gas phase ion-molecule reaction rate constants through 1986. Tokyo, Japan: Ion Reaction Research Group of the Mass Spectroscopy Society of Japan, 1987.

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43

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 rate constants have the same form as in transition-state theory, but are multiplied by transmission coefficients that incorporate the dynamical solvent effect. In the limit of fast motion along the reaction coordinate, the solvent molecules can be considered as “frozen,” and the predictions of the Grote–Hynes theory can differ from the Kramers theory by several orders of magnitude.
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44

DaCosta, Herbert, and Maohong Fan. Rate Constant Calculation for Thermal Reactions: Methods and Applications. Wiley & Sons, Incorporated, John, 2011.

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45

DaCosta, Herbert, and Maohong Fan. Rate Constant Calculation for Thermal Reactions: Methods and Applications. Wiley & Sons, Incorporated, John, 2011.

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46

1948-, Cornwell David A., and AWWA Research Foundation, eds. Full-scale evaluation of declining and constant rate filtration. Denver: AWWA Research Foundation, 1991.

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47

DaCosta, Herbert, and Maohong Fan. Rate Constant Calculation for Thermal Reactions: Methods and Applications. Wiley & Sons, Incorporated, John, 2011.

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48

Cornwell, David A., Mark M. Bishop, Tim R. Bishop, and Nancy E. McTigue. Full-Scale Evaluation of Declining and Constant Rate Filtration. Amer Water Works Assn, 1992.

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49

Environmental Research Laboratory (Athens, Ga.), ed. Hydrolysis rate constants for enhancing property-reactivity relationships: Project summary. Athens, GA: U.S. Environmental Protection Agency, Environmental Research Laboratory, 1990.

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50

Sherwood, Dennis, and Paul Dalby. Chemical equilibrium and chemical kinetics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198782957.003.0014.

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Building on the previous chapter, this chapter examines gas phase chemical equilibrium, and the equilibrium constant. This chapter takes a rigorous, yet very clear, ‘first principles’ approach, expressing the total Gibbs free energy of a reaction mixture at any time as the sum of the instantaneous Gibbs free energies of each component, as expressed in terms of the extent-of-reaction. The equilibrium reaction mixture is then defined as the point at which the total system Gibbs free energy is a minimum, from which concepts such as the equilibrium constant emerge. The chapter also explores the temperature dependence of equilibrium, this being one example of Le Chatelier’s principle. Finally, the chapter links thermodynamics to chemical kinetics by showing how the equilibrium constant is the ratio of the forward and backward rate constants. We also introduce the Arrhenius equation, closing with a discussion of the overall effect of temperature on chemical equilibrium.
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