Química Computacional Aplicada, Facultad de Química, Universidad de Vigo

BIBLIOGRAFÍA SOBRE QUÍMICA COMPUTACIONAL

Se lista aquí una selección de textos sobre Química Computacional que no es exhaustiva.
En el apartado de Química Cuántica se incluyen sólo algunos de los muchos textos existentes
sobre esta extensa rama de la Química. Un (*) indica que el texto ha sido adquirido por la
Universidad de Vigo

1.- Textos generales sobre Química Computacional

- Andrés, J., Beltrán, J. (Editores) QUÍMICA TEÓRICA Y COMPUTACIONAL, 2000 (*)

- Clark, T. A HANDBOOK OF COMPUTATIONAL CHEMISTRY: A PRACTICAL GUIDE TO
CHEMICAL STRUCTURE AND ENERGY CALCULATIONS, Wiley, 1985. Algo desfasado, pero
bueno.
- Cramer, C. A. ESSENTIALS OF COMPUTATIONAL CHEMISTRY: THEORIES AND MODELS,
Wiley, 2004 (*). Nivel bastante avanzado.
- Goodman, J. M. CHEMICAL APPLICATIONS OF MOLECULAR MODELLING, 2nd Edition,
Springer-Verlag, 2002
- Grant, G. H., Richards, W.G. COMPUTATIONAL CHEMISTRY, Oxford University Press, 1995 (*)
- Harrison, P. COMPUTATIONAL METHODS IN PHYSICS, CHEMISTRY AND BIOLOGY, Wiley,
2001
- Engel, T., Reid, P. QUÍMICA FÍSICA, 1ª Ed., (Capítulo 27), Pearson-Addison Wesley, 2006 (*)
- Espinosa García, J. SUPERFICIES DE ENERGÍA POTENCIAL Y REACTIVIDAD QUÍMICA,
Septem Ediciones, 2005
- Hinchliffe, A. MODELLING MOLECULAR STRUCTURES, 2nd Edition, Wiley, 2001
- Hirst, D. M. A COMPUTATIONAL APPROACH TO CHEMISTRY, Blackwell, Oxford 1990 (*)
- Höltje, H., Sippl, W., Rognan, D., Folkers, G. MOLECULAR MODELING: BASIC PRINCIPLES
AND APPLICATIONS, 1st Edition, Wiley, 2003
- Jensen, F. INTRODUCTION TO COMPUTATIONAL CHEMISTRY, J. Wiley, 1999 (*). Es un buen
libro de introducción. Nivel medio.
- Leach, A. R. MOLECULAR MODELLING: PRINCIPLES AND APPLICATIONS, 2nd Edition,
Benjamin, 2001 (*)
- Leszczynski, J. (editor) COMPUTATIONAL MOLECULAR BIOLOGY, Elsevier, 1999 (*)
- Kubinyi, H., Martin, Y.C., Folker, G., 3D QSAR IN DRUG DESING, Kluwer, 1998
- Lewars, E.G. COMPUTATIONAL CHEMISTRY: INTRODUCTION TO THE THEORY AND
APPLICATIONS OF MOLECULAR AND QUANTUM MECHANICS, Kluver, 2003 (*)
- Moore, E. A (editor) THE MOLECULAR WORLD: MOLECULAR MODELING AND BONDING
W/CD, 1st Edition, Springer, 2002
- Smith, W.B. INTRODUCTION TO THEORETICAL ORGANIC CHEMISTRY AND MOLECULAR
MODELING, Wiley, 1996
- Trinajstic, N. MATHEMATICS AND COMPUTATIONAL METHODS IN CHEMISTRY, Ellis
Hordwood, 1986
- Young, D. COMPUTATIONAL CHEMISTRY: A PRACTICAL GUIDE FOR APPLYING
TECHNIQUES TO REAL WORLD PROBLEMS, 1st Edition, Wiley, 2001 (*). Guía práctica con
muchas referencias.

2.- Textos sobre Química Cuántica

- Atkins, P. W., Friedman, R. S. MOLECULAR QUANTUM MECHANICS, 3rd Ed., O.U.P., 1999
- Bertrán, J., Branchadell, V., Moreno, M., Sodupe, M. QUÍMICA CUANTICA, Síntesis, 2000 (*)
- Calais, J. L. QUANTUM CHEMISTRY WORKBOOK: BASIC CONCEPTS AND PROCEDURES
IN THE THEORY OF THE ELECTRONIC STRUCTURE OF MATTER, Wiley, 1994 (*)
- Cook, D.B. HANDBOOK OF COMPUTATIONAL QUANTUM CHEMISTRY, 1st Edition, Oxford
University Press, 1998 (*)
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 Química Computacional Aplicada, Facultad de Química, Universidad de Vigo

- Cox, P. A. INTRODUCTION TO QUANTUM THEORY AND ATOMIC STRUCTURE, Oxford

University Press, 1996 (*)
- Delley, B. DENSITY FUNCTIONAL THEORY: A TOOL FOR CHEMISTRY, Elsevier, 1994.
- Dykstra, C.E. INTRODUCTION TO QUANTUM CHEMISTRY, Prentice Hall, 1994
- Gao, J., Thompson, M. COMBINED QUANTUM MECHANICAL AND MOLECULAR
MECHANICAL METHODS, 1st Edition, Oxford University Press, 1999
- Gross, E.K.U., Dreizler, R. M. (Eds.) DENSITY FUNCTIONAL THEORY, Plenum Press, 1995
- Hehre, W. J., A SHORT COURSE IN MODERN ELECTRONIC STRUCTURE METHODS,
Wavefunction, 1995
- Hehre, W.J., Radom, L., Schleyer, P.v.R., Pople, J.A. AB INITIO MOLECULAR ORBITAL
THEORY, Wiley, 1986. Una referencia básica de la teoría ab initio. Aunque desfasado, contiene
excelente teorías, colecciones de datos, etc.
- Hinchliffe, A. COMPUTATIONAL QUANTUM CHEMISTRY, Wiley, 1988
- Koch, W., Holthausen, M.C. A CHEMIST’S GUIDE TO DENSITY FUNCTIONAL THEORY,
,Wiley-VCH, 2001 (*)
- Irikura, K.K., Frurip, D.J. (Eds.) COMPUTATIONAL THERMOCHEMISTRY, American Chemical
Society, 1998. Fuente de información útil sobre cálculos de energías termoquímicas: calores de
formación; energías de reacción; energías de solvatación; etc.
- Kryacho, E. S., Ludena, E. V. DENSITY FUNCTIONAL THEORY OF MANY ELECTRON
SYSTEMS, Kluwer, 1990
- Labanowski, J. K., Andzelm, J. W. DENSITY FUNCTIONAL THEORY METHODS IN
CHEMISTRY, Springer-Verlag, 1991 (*)
- Lawley, K.P. AB INITIO METHODS IN QUANTUM CHEMISTRY. PARTS I AND II, Wiley
Interscience, 1987
- Levine, I.N. QUANTUM CHEMISTRY, 5th Edition, Prentice Hall, 2000 (Revisión: J. Chem. Educ.
2000 77(12) 1564). (Versión en castellano, Prentice Hall, 2001; (*). Un gran libro.
- Lowe, J.P. QUANTUM CHEMISTRY, 2nd Edition, Academic Press, 1993 (Revisión: J. Chem.
Educ. 1994 71(3), A82; QCPE Bulletin 14(2), 37 (1994)) (*)
- March, N. H. ELECTRON DENSITY THEORY OF ATOMS AND MOLECULES, Academic Press,
1992
- McQuarrie, D.A. QUANTUM CHEMISTRY, University Science Books, 1983 (*)
- Mezey, P. G. POTENTIAL ENERGY HYPERSUPERFACES, Elsevier, Amsterdam 1987
- Mueller, M. R., FUNDAMENTALS OF QUANTUM CHEMISTRY : MOLECULAR
SPECTROSCOPY AND MODERN ELECTRONIC STRUCTURE COMPUTATIONS, NY, Kluwer
Academic/Plenum Publishers, 2001 (*)
- Naray-Szabo, G., Surjan, P. R., Angina, J. APPLIED QUANTUM CHEMISTRY, Reidel, 1987
- Parr, R.G., Yang, W. DENSITY-FUNCTIONAL THEORY OF ATOMS AND MOLECULES, Oxford
University Press, 1989 (*)
- Pilar, F. ELEMENTARY QUANTUM CHEMISTRY, 2nd Edition, Dover, 2001 (*)
- Pople, J. A., Beveridge, D. L. APPROXIMATE MOLECULAR ORBITAL THEORY, McGraw-Hill,
1970
- Quinn, M. COMPUTATIONAL QUANTUM CHEMISTRY, 1st Edition, Academic Press, 2002
- Richards, W. G., Cooper, D.L.., AB INITIO MOLECULAR ORBITAL CALCULATIONS FOR
CHEMISTS (2ª Ed.), Oxford University Press, 1983
- Sadlej, J. SEMIEMPIRICAL METHODS OF QUANTUM CHEMISTRY, Wiley, 1985
- Schatz, G. C., Ratner, M. A. QUANTUM MECHANICS IN CHEMISTRY, Prentice Hall, 1993 (*)
- Seminario, J.M. (ed.) RECENT DEVELOPMENTS AND APPLICATIONS OF MODERN DENSITY
FUNCTIONAL THEORY, Elsevier, 1996 (*)
- Szabo, A., Ostlund, N.S. MODERN QUANTUM CHEMISTRY: INTRODUCTION TO ADVANCED
ELECTRONIC STRUCTURE THEORY, Reprint Edition, Dover, 1989 (*). Introducción, muy
avanzada, a las teorías Hartree— Fock, CI y MP. Es una referencia esencial.
- Veszprémi, T., Fehér, M. QUANTUM CHEMISTRY : FUNDAMENTALS TO APPLICATIONS
1999 (*)
- Wilson, S. ELECTRON CORRELATION IN MOLECULES, Oxford University Press, 1984

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 Química Computacional Aplicada, Facultad de Química, Universidad de Vigo

- Wilson, S. (editor) HANDBOOK OF MOLECULAR PHYSICS AND QUANTUM CHEMISTRY,

2003 (*)
- Yamaguchi, Y., Osamura, Y., Goddard, J.D., Schaefer, H.F. A NEW DIMENSION TO QUANTUM
CHEMISTRY. ANALYTIC DERIVATIVE METHODS IN AB INITIO MOLECULAR ELECTRONIC
STRUCTURE, Oxford University Press, 1994 (*)

3.- Textos sobre Mecánica y/o Dinámica Molecular

- Burkert, U., Allinger, N. L. MOLECULAR MECHANICS, American Chemical Society, 1982

- Balbuena, P.B., Seminario, J.M. (editors) MOLECULAR DYNAMICS: FROM CLASSICAL TO
QUANTUM METHODS, Elsevier, 1999 (*)
- Haile, J. M. MOLECULAR DYNAMICS SIMULATION: ELEMENTARY METHODS, 1st Edition,
Wiley, 1997 (Revisión: Computers in Physics,1993 7 625) (*)
Hammond, B. L., Lester, Jr., W. A., Reynolds, P. J. MONTE CARLO METHODS IN AB INITIO
QUANTUM CHEMISTRY, World Scientific, 1994
- Machita, K. THE PRINCIPLES OF MOLECULAR MECHANICS, 1st Edition, Wiley, 1999
- Rapaport, D.C., THE ART OF MOLECULAR DYNAMICS SIMULATION, 2nd Edition, 2003 (*)
- Rappe, A. K., Casewit, C. J. MOLECULAR MECHANICS ACROSS CHEMISTRY, University
Science Books, 1997: Buen texto, con especial dedicación a la Bioquímica Computacional y el
diseño de drogas.

4.- Revisiones y enciclopedias

- Leszczynski, J. (editor), COMPUTATIONAL CHEMISTRY : REVIEWS OF CURRENT TRENDS,

World Scientific, de 1996 en adelante (*)
- Lipkowitz, K. B., Boyd, D. B. (editors) REVIEWS IN COMPUTATIONAL CHEMISTRY, Wiley-VCH
(desde 1990, Volumen 1-18, hasta 2002)
- Schleyer, P. von R. (editor-in-chief), ENCYCLOPEDIA OF COMPUTATIONAL CHEMISTRY, 5
volúmenes, Wiley,1998 (*)

5.- Textos sobre aspectos prácticos

- Andre, J.M., Mosley, D.H., Andre, B., Clementi E., Fripiat, J.G., Leherte, L., Pisani, L.,
Vercauteren, D. P., Vracko, M. EXPLORING ASPECTS OF COMPUTATIONAL CHEMISTRY:
CONCEPTS AND EXERCISES, 1st Edition, Presses Universitaires, 1997 (*)
- Caffery, M. L., Dobosh P.A., Richardson, D.M. LABORATORY EXERCISES USING
HYPERCHEM(R), 1st Edition, HyperChem, 1998
- Foresman, J. B., Frisch, A. EXPLORING CHEMISTRY WITH ELECTRONIC STRUCTURE
METHODS: A GUIDE TO USING GAUSSIAN (2ª Ed.), Gaussian Inc., 1996
- Hehre, W.J., PRACTICAL STRATEGIES FOR ELECTRONIC STRUCTURE CALCULATIONS,
Wavefunction, 1995
- Hehre, W. J., Yu, j., Klunzinger, P.E., Lou, L. A BRIEF GUIDE TO MOLECULAR MECHANICS
AND QUANTUM CHEMICAL CALCULATIONS, 1st Edition, Wavefunction, 1998
- Hehre, W. J., Shusterman, A. J., Nelson, J.E. THE MOLECULAR MODELING WORKBOOK FOR
ORGANIC CHEMISTRY, Wavefunction, 1998
- Hehre, W. J., Shusterman, A.J., Huang, W.W. A LABORATORY BOOK OF COMPUTATIONAL
ORGANIC CHEMISTRY, Wavefunction, 1996 (*)
- Hehre, W.J, Burke, L.D., Shusterman, A.J., Prieto, W.J. EXPERIMENTS IN COMPUTATIONAL
ORGANIC CHEMISTRY, Wavefunction, 1993
- Hehre, W. J., Huang, W. CHEMISTRY WITH COMPUTATION, Wavefunction, 1995
- Hehre, W. J., A GUIDE TO MOLECULAR MECHANICS AND QUANTUM CHEMICAL
CALCULATIONS, Wavefunction, 2003
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 Química Computacional Aplicada, Facultad de Química, Universidad de Vigo

- Johnston Jr., M.D. COMPUTATIONAL CHEMISTRY: AN EMPHASIS ON PRACTICAL

CALCULATIONS, Elsevier, 1988

6.- Revistas de Química Computacional

Además de las revistas sobre Química Cuántica, Química Teórica, Química Física,
Química Orgánica, etc. que contienen muchos artículos de Química Computacional, las hay
específicas como
- Computational Biology & Chemistry (*) (antes Computers$Chemistry)
- Journal of Computer-Aided molecular design (*)
- Journal of Computational Chemistry (*)
- Journal of Molecular Modeling

4 Prof. Luis Carballeira