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Books on the topic 'Reaction calculations'

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Published: 4 June 2021
Last updated: 12 February 2022

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1

Estep, Donald J. Estimating the error of numerical solutions of systems of reaction-diffusion equations. Providence, RI: American Mathematical Society, 2000.

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2

Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. Lakewood, Co: U.S. Geological Survey, 1995.

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3

Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. Lakewood, Colo: U.S. Dept. of the Interior, U.S. Geological Survey, 1995.

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4

Chiu, Shirley Suet-lin. The calculation of complete reaction pathways for organic reactions. Manchester: University of Manchester, 1994.

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5

L, Parkhurst David. User's guide to PHREEQC (version 2): A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Denver, Colo: U.S. Department of the Interior, U.S. Geological Survey, 1999.

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6

Gupta, Roop N. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K. Hampton, Va: Langley Research Center, 1990.

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7

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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8

Norbury, John W. Calculation of two-neutron multiplicity in photonuclear reactions. Hampton, Va: Langley Research Center, 1990.

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9

Boretti, A. A. An explicit Runge-Kutta method for turbulent reacting flow calculations. [Washington, DC]: National Aeronautics and Space Administration, 1989.

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10

Boretti, A. A. An explicit Runge-Kutta method for turbulent reacting flow calculations. [Washington, DC]: National Aeronautics and Space Administration, 1989.

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11

Boretti, A. A. An explicit Runge-Kutta method for turbulent reacting flow calculations. [Washington, DC]: National Aeronautics and Space Administration, 1989.

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12

Modzelewski, Stephen A. Computer program for calculating in-flight aircraft-store interface reaction loads. Monterey, Calif: Naval Postgraduate School, 1991.

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13

King, D. B. Beta and gamma dose calculations for PWR and BWR containments. Washington, DC: Division of Engineering, Office of Nuclear Regulatory Research, U.S. Nuclear Regulatory Commission, 1989.

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14

Lin, Chin-Shun. Numerical calculations of turbulent reacting flow in a gas-turbine combustor. [Washington, D.C.]: National Aeronautics and Space Administration, 1987.

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15

Chemistry in quantitative language: Fundamentals of general chemistry calculations. New York: Oxford University Press, 2009.

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16

Singh, Tej. Hexnem nodal neutronics code for two dimensional multi group diffusion calculations in hexagonal geometry. Mumbai: Bhabha Atomic Research Centre, 2005.

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17

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

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18

Hall, P. C. RELAP/MOD2 calculations of OECD-LOFT test LP-SB-01. Washington, D.C: Office of Nuclear Regulatory Research, U.S. Nuclear Regulatory Commission, 1990.

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19

Nordic, Reactor Physics Meeting (7th 1995 Espoo Finland). Reactor physics calculations in the Nordic countries: Proceedings of the 7th Nordic Reactor Physics Meeting : Espoo, May 8-9, 1995. Espoo, Finland: VTT, 1995.

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20

Sanford, Richard F. DIFDEC2, BASIC program for calculating production, diffusion, and reaction of two components in a tabular layer. Denver, CO: U.S. Dept. of the Interiro, Geological Survey, 1985.

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21

Sanford, Richard F. DIFDEC2, BASIC program for calculating production, diffusion, and reaction of two components in a tabular layer. Denver, CO: U.S. Dept. of the Interiro, Geological Survey, 1985.

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22

Sanford, Richard F. DIFDEC2, BASIC program for calculating production, diffusion, and reaction of two components in a tabular layer. Denver, CO: U.S. Dept. of the Interiro, Geological Survey, 1985.

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23

Hojerup, C. F. Calculation of the Gamma Radiation Levels in and Around the Net-Dn Tokamak Reactor. Roskilde: Riso National Laboratory, 1989.

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24

Wheeler, T. A. Calculation of failure importance measures for basic events and plant systems in nuclear power plants. Washington, DC: Office of Nuclear Reactor Regulation, U.S. Nuclear Regulatory Commission, 1987.

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25

Wheeler, T. A. Calculation of failure importance measures for basic events and plant systems in nuclear power plants. Washington, DC: Office of Nuclear Reactor Regulation, U.S. Nuclear Regulatory Commission, 1987.

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26

Workshop on Applied Nuclear Theory & Nuclear Model Calculations for Nuclear Technology Applications (1988 International Centre for Theoretical Physics). Workshop on Applied Nuclear Theory and Nuclear Model Calculations for Nuclear Technology Applications, Trieste, Italy, 15 Feb.-19 Mar. 1988. Edited by Mehta M. K and Schmidt J. J. 1931-. Singapore: World Scientific, 1989.

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27

P, Neill A., and U.S. Nuclear Regulatory Commission, eds. TRAC-PF1/MOD1 post-test calculations of the OECD LOFT experiment LP-SB-3. Washington, D.C: U.S. Nuclear Regulatory Commission, 1990.

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28

Allen, E. J. TRAC-PF1/MOD1 post-test calculations of the OECD LOFT experiment LP-SB-3. Washington, D.C: U.S. Nuclear Regulatory Commission, 1990.

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29

Allen, E. J. TRAC-PF1/MOD1 post-test calculations of the OECD LOFT experiment LP-SB-3. Washington, D.C: U.S. Nuclear Regulatory Commission, 1990.

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30

1939-, Cullen D. E., Muranaka R, and Schmidt J. J. 1931-, eds. Workshop on Reactor Physics Calculations for Applictions in Nuclear Technology: 12 Feb.-16 May 1990, International Centre for Theoretical Physics, Trieste, Italy. Singapore: World Scientific, 1990.

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31

Kamenskaya, Valentina, and Leonid Tomanov. The fractal-chaotic properties of cognitive processes: age. ru: INFRA-M Academic Publishing LLC., 2020. http://dx.doi.org/10.12737/1053569.

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In the monograph the literature information about the nature of stochastic processes and their participation in the work of the brain and human behavior. Established that the real cognitive processes and mental functions associated with the procedural side of external events and the stochastic properties of the internal dynamics of brain systems in the form of fluctuations of their parameters, including cardiac rhythm generation and sensorimotor reactions. Experimentally proved that the dynamics of the measured physiological processes is in the range from chaotic regime to a weakly deterministic — fractal mode. Fractal mode determines the maximum order and organization homeostasis of cognitive processes and States, as well as high adaptive ability of the body systems with fractal properties. The fractal-chaotic dynamics is a useful quality to examine the actual physiological and psychological systems - a unique numerical identification of the order and randomness of the processes through calculation of fractal indices. The monograph represents the results of many years of experimental studies of the reflection properties of stochastic sensorimotor reactions, as well as stochastic properties of heart rate in children, Teens and adults in the age aspect in the speech activity and the perception of different kinds of music with its own frequency-spectral structure. Designed for undergraduates, graduate students and researchers that perform research and development on cognitive psychology and neuroscience.
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32

American Society of Mechanical Engineers. Winter Meeting. Calculations of turbulent reactive flows: Presented at the Winter Annual Meeting of the American Society of Mechanical Engineers, Anaheim, California, December 7-12, 1986. New York, N.Y. (345 E. 47th St., New York 10017): ASME, 1986.

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33

American Society of Mechanical Engineers. Winter Meeting. Calculations of turbulent reactive flows: Presented at the Winter Annual Meeting of the American Society of Mechanical Engineers, Anaheim, California, December 7-12, 1986. New York: The American Society of Mechanical Engineers, 1986.

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34

Lai, K. Y. M. TURCOM: A computer code for the calculation of transient, multi-dimensional, turbulent, multi-component chemically reactive fluid flows, Part I : Turbulent, isothermal and incompressible flow. Ottawa: Division of Mechanical Engineering, National Research Council Canada, 1987.

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35

Ramberger, Günter. Structural bearings and expansion joints for bridges. Zurich, Switzerland: International Association for Bridge and Structural Engineering (IABSE), 2002. http://dx.doi.org/10.2749/sed006.

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<p>Bridge superstructures have to be designed to permit thermal and live load strains to occur without unintended restraints. Bridge bearings have to transfer forces from the superstructure to the substructure, allowing all movements in directions defined by the designer. The two functions -transfer the loads and allow movements only in the required directions for a long service time with little maintenance - are not so easy to fulfil. Differ­ent bearings for different purposes and requirements have been developed so, that the bridge designer can choose the most suitable bearing.</p> <p>By the movement of a bridge, gaps are necessary between superstructure and substructure. Expansion joints fill the gaps, allowing traffic loads tobe carried and allowing all expected displacements with low resistance. Ex­pansion joints should provide a smooth transition, avoid noise emission as far as possible and withstand all mechanical actions and chemical attacks (de-icing) for a long time. A simple exchange of all wearing parts and of the entire expansion joint should be possible.</p> <p>The present volume provides a comprehensive survey of arrangement, construction and installation of bearings and expansion joints for bridges including calculation of bearing reactions and movements, analysis and design, inspection and maintenance. A long list of references deals with the subjects but also with aspects in the vicinity of bearings and expansion joints.</p> <p>This book is aimed at both students and practising engineers, working in the field of bridge design, construction, analysis, inspection, maintenance and repair.</p>
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36

Handbook for Calculations of Nuclear Reaction Data Ripl-2 Reference Input Parameter Library. Intl Atomic Energy Agency, 2006.

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37

Morton, K. W. Numerical Solution of Convection-Diffusion Problems. Chapman & Hall/CRC, 1996.

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38

Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.
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39

Agency, International Atomic Energy, ed. Handbook for calculations of nuclear reaction data, RIPL-2: Reference Input Parameter Library-2 : final report of a coordinated research project. Vienna: International Atomic Energy Agency, 2006.

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40

J, Appelo C. A., and Geological Survey (U.S.), eds. User's guide to PHREEQC (version 2): A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Denver, Colo: U.S. Geological Survey, 1999.

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41

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

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42

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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43

M, Yos Jerrold, Thompson Richard A, and Langley Research Center, eds. A Review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000K. Hampton, Va: National Aeronautics and Space Administration, Langley Research Center, 1989.

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44

M, Yos Jerrold, Thompson Richard A, and Langley Research Center, eds. A Review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000K. Hampton, Va: National Aeronautics and Space Administration, Langley Research Center, 1989.

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45

Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.
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46

A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30,000 k. Washington, D.C: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Division, 1990.

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47

C, Mongia H., So Ronald M. C, and Whitelaw James H, eds. Turbulent reactive flow calculations. New York: Gordon and Breach Science Publishers, 1988.

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48

N, Gupta Roop, and Langley Research Center, eds. A Review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30 000 K. Washington, D.C: National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Division, 1990.

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49

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Unimolecular Reactions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0007.

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This chapter considers unimolecular reactions; photo-induced reactions, that is, true unimolecular reactions; and reactions initiated by collisional activation, that is, apparent unimolecular reactions where it is assumed that the time scales for activation and subsequent reaction are well separated. Elements of classical and quantum dynamical descriptions are discussed, including Slater theory and the quantum mechanical description of photo-induced reactions. Statistical theories aiming at the calculation of micro-canonical as well as canonical rate constants are discussed, including a detailed discussion of RRKM theory. It concludes with a discussion of femtochemistry, that is, the observation and control of chemical dynamics using femtosecond pulses of electromagnetic radiation, focusing on the control of unimolecular reactions via the interaction with coherent light; that is, laser control.
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50

Gordon, Mark S. Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley & Sons, Incorporated, John, 2017.

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