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Książki na temat „Ab Initio Molecular Dyamics”

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Data publikacji: 6 września 2023

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Sprawdź 41 najlepszych książek naukowych na temat „Ab Initio Molecular Dyamics”.

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1

J, Hehre Warren, red. Ab initio molecular orbital theory. New York: Wiley, 1986.

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2

Hinchliffe, Alan. Ab initio determination of molecular properties. Bristol: A. Hilger, 1987.

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3

Searles, Debra J., i Ellak I. von Nagy-Felsobuki. Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-662-05561-8.

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4

Sahli, Beat. Ab initio molecular dynamics simulation of diffusion in silicon. Konstanz: Hartung-Gorre, 2007.

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5

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1994.

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6

Jürg, Hutter, red. Ab initio molecular dynamics: Basic theory and advanced methods. Cambridge: Cambridge University Press, 2009.

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7

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1993.

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8

Dykstra, Clifford E. AB initio calculation of the structures and properties of molecules. Amsterdam: Elsevier, 1988.

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9

Leeuwen, P. W. N. M. van, Morokuma K. 1934- i Lenthe Joop H. van, red. Theoretical aspects of homogeneous catalysis: Applications of ab initio molecular orbital theory. Dordrecht: Kluwer Academic, 1995.

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10

Kim, Gapsue. Ab initio calculation of the excited states of some diatomic molecular ions. [s.l.]: typescript, 1997.

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11

Roy, Kari, i Csizmadia I. G, red. Handbook of Gaussian basis sets: A compendium for ab-initio molecular orbital calculations. Amsterdam: Elsevier, 1985.

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12

Schaefer, Henry F. Quantum chemistry: The development of ab initio methods in molecular electronic structure theory. Mineola, NY: Dover Publications, 2004.

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13

Schaefer, Henry F. Quantum chemistry: The development of ab initio methods in molecular electronic structure theory. Oxford: Clarendon Press, 1985.

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14

Poirier, Raymond. Handbook of Gaussian basis sets: A compendium for Ab-initio molecular orbital calculations. Amsterdam: Elsevier, 1985.

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15

Y, Yamaguchi, red. A New dimension to quantum chemistry: Analytic derivative methods in ab initio molecular electronic structure theory. New York: Oxford University Press, 1994.

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16

United States. National Aeronautics and Space Administration., red. A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7). [Washington, DC: National Aeronautics and Space Administration, 1995.

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17

United States. National Aeronautics and Space Administration., red. A correlated ab initio study of linear carbon-chain radicals C(sub n)H (n=2-7). [Washington, DC: National Aeronautics and Space Administration, 1995.

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18

United States. National Aeronautics and Space Administration., red. AB initio characterization of MgCCH, MgCCH⁺, and MgC₂, and pathways to their formation in the interstellar medium. [Washington, DC: National Aeronautics and Space Administration, 1996.

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19

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: The Virtual Laboratory Approach. Wiley & Sons, Incorporated, John, 2010.

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20

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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21

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2012.

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22

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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23

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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24

Marx, Dominik, i Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2010.

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25

Searles, Debra J., i Ellak I. v. Nagy-Felsobuki. Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Springer London, Limited, 2013.

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26

Sylvain, Maurice Gilbert. Molecular polarizabilities and electronic properties from ab initio theory. 1988.

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27

Jebber, Kimberly. Ab initio studies of internal rotation and protonation. 1994.

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28

Piet W. N. M. van Leeuwen, Keiji Morokuma i J. H. van Lenthe. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory. Springer, 2012.

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29

Piet W. N. M. van Leeuwen, Keiji Morokuma i J. H. van Lenthe. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory. Springer London, Limited, 2012.

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30

Stein, Christopher. Highly Accurate Spectroscopic Parameters from Ab Initio Calculations: The Interstellar Molecules l-C3H+ and C4. Springer Spektrum, 2016.

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31

III, Henry F. Schaefer. Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory. Dover Publications, Incorporated, 2012.

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32

III, Henry F. Schaefer. Quantum Chemistry: The Development of AB Initio Methods in Molecular Electronic Structure Theory. Dover Publications, Incorporated, 2012.

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33

III, Henry F. Schaefer. Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory. Dover Publications, 2004.

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34

Sylvain, Maurice Gilbert. Determinations of atomic and molecular polarizabilities and hyperpolarizabilities: an AB initio theoretical approach. 1985.

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35

Zhu, Zhaohai. Ab initio MO study of the conformations of C1-oxygenated chiral alkenes and 4-tetrahydrapyranones. 1993.

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36

P.W.N van Leeuwen (Editor), K. Morokuma (Editor) i J.H. van Lenthe (Editor), red. Theoretical Aspects of Homogeneous Catalysis: Applications of Ab Initio Molecular Orbital Theory (Catalysis by Metal Complexes). Springer, 1995.

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37

Yamaguchi, Yukio, John D. Goddard, Yoshihiro Osamura i Henry Schaefer. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry). Oxford University Press, USA, 1994.

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38

Sapse, Anne-Marie, red. Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.001.0001.

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Streszczenie:
Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
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39

Kirczenow, George. Molecular nanowires and their properties as electrical conductors. Redaktorzy A. V. Narlikar i Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.4.

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This article describes the properties of molecular nanowires as electrical conductors. It begins by defining a molecular nanowire and describing a specific example of a molecular nanowire, along with the concept of molecular nanowire self-assembly. It then considers how molecular nanowires are realized in the laboratory as well as the relationships between these methodologies, the systems that are produced and some experiments being performed on them. It also looks at the different kinds of molecules, electrodes and linkers out of which molecular nanowires are being or may be constructed; the Landauer approach to electrical conduction in molecular nanowires; the principles and limitations of ab-initio and semi-empirical modelling of molecular nanowires in the context of electrical conduction; and four specific experimental systems and the extent to which their observed behavior has been understood theoretically. The article concludes with a summary of key issues for the future development of the field.
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40

Allen, Michael P., i Dominic J. Tildesley. Quantum simulations. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0013.

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This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.
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41

Giacovazzo, Carmelo. Phasing in Crystallography. Oxford University Press, 2013. http://dx.doi.org/10.1093/oso/9780199686995.001.0001.

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Modern crystallographic methods originate from the synergy of two main research streams, the small-molecule and the macro-molecular streams. The first stream was able to definitively solve the phase problem for molecules up to 200 atoms in the asymmetric unit. The achievements obtained by the macromolecular stream are also impressive. A huge number of protein structures have been deposited in the Protein Data Bank. The solution of them is no longer reserved to an elite group of scientists, but may be attained in a large number of laboratories around the world, even by young scientists. New probabilistic approaches have been tailored to deal with larger structures, errors in the experimental data, and modest data resolution. Traditional phasing techniques like ab initio, molecular replacement, isomorphous replacement, and anomalous dispersion techniques have been revisited. The new approaches have been implemented in robust phasing programs, which have been organized in automatic pipelines usable even by non-experts. Protein structures, which 50 years ago could take months or even years to solve, can now be solved in a matter of hours, partly also due to technological advances in computer science. This book describes all modern crystallographic phasing methods, and introduces a new rational classification of them. A didactic approach is used, with the techniques described simply and logically in the main text, and further mathematical details confined to the Appendices for motivated readers. Numerous figures and applicative details illustrate the text.
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