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Livros sobre o tema "Molecular dynamics"

Autor: Grafiati

Publicado: 4 de junho de 2021

Última modificação: 2 de novembro de 2024

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1

Leimkuhler, Ben, e Charles Matthews. Molecular Dynamics. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-16375-8.

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2

Goodfellow, Julia M., ed. Molecular Dynamics. London: Macmillan Education UK, 1991. http://dx.doi.org/10.1007/978-1-349-11044-5.

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3

Santamaria, Ruben. Molecular Dynamics. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-37042-7.

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4

Vrakking, Marc J. J., e Franck Lepine, eds. Attosecond Molecular Dynamics. Cambridge: Royal Society of Chemistry, 2018. http://dx.doi.org/10.1039/9781788012669.

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5

Yonezawa, Fumiko, ed. Molecular Dynamics Simulations. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84713-4.

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6

Gatti, Fabien, ed. Molecular Quantum Dynamics. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-45290-1.

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7

Sone, Yoshio, ed. Molecular Gas Dynamics. Boston, MA: Birkhäuser Boston, 2007. http://dx.doi.org/10.1007/978-0-8176-4573-1.

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8

S, Child M., e Royal Society (Great Britain), eds. Molecular Rydberg dynamics. London: Imperial College Press, 1999.

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9

Levine, Raphael D. Molecular reaction dynamics. Cambridge, UK: Cambridge University Press, 2005.

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10

Shuichi, Nosé, ed. Molecular dynamics simulations. Kyoto: Progress of theoretical physics, 1991.

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11

M, Goodfellow Julia, ed. Molecular dynamics: Applications in molecular biology. Boca Raton, Fla: CRC Press, 1990.

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12

M, Goodfellow Julia, ed. Molecular dynamics: Applications in molecular biology. Basingstoke, Hampshire: Macmillan, 1991.

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13

Toshio, Yanagida, e Ishii Yoshiharu, eds. Single molecule dynamics in life science. Weinheim: Wiley-VCH, 2009.

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14

Op den Kamp, Jos A. F., ed. Molecular Dynamics of Biomembranes. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-642-61126-1.

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15

Laganà, Antonio, e Antonio Riganelli, eds. Reaction and Molecular Dynamics. Berlin, Heidelberg: Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-642-57051-3.

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16

Zhu, Chaoyuan. Semiclassical Nonadiabatic Molecular Dynamics. Singapore: Springer Nature Singapore, 2024. http://dx.doi.org/10.1007/978-981-97-4296-7.

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17

Toshio, Yanagida, e Ishii Yoshiharu, eds. Single molecule dynamics in life science. Weinheim: Wiley-VCH, 2009.

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18

Boon, Jean-Pierre. Molecular hydrodynamics. New York: Dover Publications, 1991.

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19

Greenspan, Donald. Molecular cavity flow. Arlington: Dept. of Mathematics, University of Texas at Arlington, 1998.

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20

M, Law Mark, Balint-Kurti Gabriel G e Collaborative Computational Project No.6., eds. Photodissociation dynamics. Warrington: Collaborative Computational Project on Heavy Particle Dynamics (CCP6), 1994.

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21

1921-, Orville-Thomas W. J., Ratajczak H e Rao, C. N. R. 1934-, eds. Topics in molecular interactions. Amsterdam: Elsevier, 1985.

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22

B, Bernstein Richard, ed. Molecular reaction dynamics and chemical reactivity. New York: Oxford University Press, 1987.

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23

1923-, Bernstein Richard Barry, e Levine Raphael D, eds. Molecular reaction dynamics and chemical reactivity. New York: Oxford University Press, 1987.

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24

Haile, J. M. Molecular dynamics simulation: Elementary methods. New York: Wiley, 1992.

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25

Valkunas, Leonas, Darius Abramavicius e Tomáš Mančal. Molecular Excitation Dynamics and Relaxation. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527653652.

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26

Levi, Gianluca. Photoinduced Molecular Dynamics in Solution. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-28611-8.

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27

Hollas, J. M., e D. Phillips, eds. Jet Spectroscopy and Molecular Dynamics. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-1314-4.

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28

Heinecke, Alexander, Wolfgang Eckhardt, Martin Horsch e Hans-Joachim Bungartz. Supercomputing for Molecular Dynamics Simulations. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-17148-7.

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29

Broeckhove, J., e L. Lathouwers, eds. Time-Dependent Quantum Molecular Dynamics. Boston, MA: Springer US, 1992. http://dx.doi.org/10.1007/978-1-4899-2326-4.

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30

Michael, Hollas J., e Phillips D, eds. Jet spectroscopy and molecular dynamics. London: Blackie Academic & Professional, 1995.

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31

Kryschi, Carola. Relaxation dynamics in molecular crystals. Berlin: Verlag Köster, 1994.

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32

Allen, Michael P., e Dominic J. Tildesley. Molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0003.

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This chapter introduces the classical equations of motion for a system of molecules, and describes their solution by stable, accurate, time-stepping algorithms. Simple atomic systems, rigid molecules, and flexible molecules with and without constraints, are treated, with examples of program code. Quaternions are introduced as useful parameters for solving the rigid-body equations of motion of molecules. A simple example of a multiple timestep algorithm is given, and there is a brief summary of event-driven (hard-particle) dynamics. Examples of constant-temperature molecular dynamics using stochastic and deterministic methods are presented, and the corresponding constant-pressure molecular dynamics methods for fixed and variable box-shape are described. The molecular dynamics method is extended to the treatment of polarizable systems, and dynamical simulation of the grand canonical ensemble is mentioned.

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33

Molecular Dynamics. Berlin/Heidelberg: Springer-Verlag, 1986. http://dx.doi.org/10.1007/bfb0020009.

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34

Vakhrushev, Alexander, ed. Molecular Dynamics. InTech, 2018. http://dx.doi.org/10.5772/intechopen.70978.

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35

Vakhrushev, Alexander. Molecular Dynamics. IntechOpen, 2018.

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36

Hoover, William G. Molecular Dynamics. Springer, 2013.

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37

Santamaria, Ruben. Molecular Dynamics. Springer, 2023.

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38

Molecular dynamics. Berlin: Springer-Verlag, 1986.

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39

Stefaniu, Amalia, ed. Molecular Docking and Molecular Dynamics. IntechOpen, 2019. http://dx.doi.org/10.5772/intechopen.77898.

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40

Stefaniu, Amalia. Molecular Docking and Molecular Dynamics. IntechOpen, 2019.

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41

Allen, Michael P., e Dominic J. Tildesley. Nonequilibrium molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0011.

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This chapter explains some of the fundamental issues associated with applying perturbations to a molecular dynamics simulation, along with practical details of methods for studying systems out of equilibrium. The main emphasis is on fluid flow and viscosity measurements. Spatially homogeneous perturbations are described to study shear and extensional flow. Non-equilibrium methods are applied to the study of heat flow and the calculation of the thermal conductivity. Issues of thermostatting, and the modelling of surface-fluid interactions for inhomogeneous systems, are discussed. The measurement of free energy changes through non-equilibrium work expressions such as those of Jarzynski and Crooks is also explained.

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42

Molecular Dynamics Simulation. Elsevier, 2022. http://dx.doi.org/10.1016/c2017-0-04711-0.

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43

Fukumura, Hiroshi, Masahiro Irie, Yasuhiro Iwasawa, Hiroshi Masuhara e Kohei Uosaki, eds. Molecular Nano Dynamics. Wiley, 2009. http://dx.doi.org/10.1002/9783527627820.

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44

Child, M. S. Molecular Rydberg Dynamics. PUBLISHED BY IMPERIAL COLLEGE PRESS AND DISTRIBUTED BY WORLD SCIENTIFIC PUBLISHING CO., 1999. http://dx.doi.org/10.1142/p081.

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45

Molecular Dynamics Simulation. MDPI, 2014. http://dx.doi.org/10.3390/books978-3-906980-66-9.

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46

Child, M. S. Molecular Rydberg Dynamics. World Scientific Publishing Company, 2000.

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47

Molecular Nano Dynamics. Wiley-VCH Verlag GmbH, 2009.

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48

Vrakking, Marc J. J. Attosecond Molecular Dynamics. Royal Society of Chemistry, The, 2018.

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49

Molecular Collision Dynamics. Springer, 2012.

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50

Bowman, J. M., e J. C. Rüegg. Molecular Collision Dynamics. Springer, 2011.

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