Computational Chemistry

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[edit] Computational chemistry - Forward

This book has been started using the initial author's teaching notes from a defunct university postgraduate molecular modelling course and it is hoped it will evolve into something useful and disguise its roots as other authors hack at it.

It will hopefully differentiate itself from the encyclopedia by having a practical rather than reference standpoint and will include a collection of problems.

[edit] Introduction

Computational chemistry covers a range of chemical applications such as quantum chemistry, molecular dynamics, molecular modelling, molecular mechanics and chemical informatics. Chemical informatics involves very large databases and information retrieval and data mining. Quantum chemistry is heavy computation and hard mathematics. Molecular dynamics is also heavy computation with hard but classical Newtonian mathematics!

Computational chemists cannot get enough computer time to try and simulate chemical reality as the variety of molecules is infinite and there are a lot of molecules in even a tiny drop of water. However making your simulation match reality requires a complex model and interpreting the data from hours of computer time to yield useful knowledge is difficult.

[edit] Contents

[edit] Bibliography of computational chemistry

  • The multi-volume and definitely library living: The Encyclopedia of Computational Chemistry, editor in chief: Paul von Ragué Schleyer, Wiley, Chichester, (1998).
  • Clark, Tim, A Handbook of Computational Chemistry, Wiley (1985).
  • Cook, D. B., A Handbook of Computational Quantum Chemistry, Oxford University Press, (1998).
  • Cramer C.J., Essentials of Computational Chemstry,Second Edition,John Wiley, (2004).
  • Dronskowski R., Computational Chemistry of Solid State Materials, Wiley-VCH, (2005).
  • Hinchliffe, Alan, Computational quantum chemistry, Wiley, Chichester, (1988). 541.383 (H).
  • Leach, Andrew R., Molecular Modelling: Principles and Applications, Addison Wesley Longman Ltd., (1996).
  • Jensen F., Introduction to Computational Chemistry, Wiley, Chichester, (1999).
  • Young, David, Computational Chemistry: A practical guide for applying techniques to real world problems, Wiley-Interscience, (2001).
  • K.I.Ramachandran, G.Deepa and Krishnan Namboori P.K., Computational Chemistry and Molecular Modeling Principles and applications Springer-Verlag GmbH (2008),[1]

[edit] Bibliography of quantum chemistry

(Author alphabetical)

(Apologies for the inconsistent bibliographical style!)

  • André, Jean-Marie, J. Delhalle and J. L. Bredas, Quantum Chemistry Aided Design of Organic Polymers World Scientific (Singapore), (1991).
  • P. W. Atkins, Molecular Quantum Mechanics, 2nd edition, (Oxford University Press,1983).
  • P. W. Atkins, Quanta, A Handbook of Concepts, (Oxford University Press,1991).
  • Baggott, Jim, The meaning of quantum theory : a guide for students of chemistry and physics, Oxford, (1994).
  • Calais, Jean-Louis, Quantum chemistry workbook : basic concepts and procedures in the theory of the electronic structure of matter, (1994).
  • Chandra, A.K., Introductory quantum chemistry. - 3. ed., 1. repr. - New Delhi, Tata McGraw-Hill, (1989).
  • Chisholm, Colin D., Group theoreticel techniques in quantum chemistry C. D. H. Chisholm. - London, (1976).
  • Conceptual trends in quantum chemistry, ed. by E. S. Kryachko ... - Dordrecht, Kluwer, (1994).
  • Davidson, Ernest R., Reduced density matrices in quantum chemistry Ernest Roy Davidson. - London, (1976).
  • Denaro, A. R., A foundation for quantum chemistry, A. R. Denaro. - 1. publ. - London, Butterworths, (1975).
  • Dykstra, Clifford E., Introduction to quantum chemistry, Clifford E. Dykstra. - Englewood Cliffs, NJ , Prentice-Hall, (1994).
  • Epstein, Saul T., The variation method in quantum chemistry, by Saul T. Epstein. - New York, NY, Acad. Press, (1974).
  • Eyring, Henry, John Walter and George E. Kimball, Quantum Chemistry, 17th. impression. - New York, NY, Wiley, (1965).
  • Fernández, Francisco M., Algebraic methods in quantum chemistry and physics, Francisco M. Fernández ; Eduardo A. Castro. - Boca Raton, (1996).
  • Flurry, Robert L., Quantum chemistry : an introduction, Robert L. Flurry. - Englewood Cliffs, NJ , Prentice Hall, (1983).
  • Goodrich, Frank Chauncey, A primer of quantum chemistry, F. C. Goodrich. - Repr. - New York, NY, Wiley, (1982).
  • Haken, Hermann, Molecular physics and elements of quantum chemistry : introduction to experiments and theory, Hermann Haken ; Hans (1995).
  • Hammond, B. L., W. A. Lester and P. J. Reynolds, Monte Carlo methods in Ab Initio Quantum chemistry, B. Singapore , World Scientific (1994).
  • Hanna, Melvin W., Quantum mechanics in chemistry, Melvin W. Hanna., Benjamin/Cummings, (1969).
  • W. Hehre ... (et al.), Ab initio molecular orbital theory, (Wiley,1986), (Library Office 541.22.)
  • Hinchliffe, Alan and Robert W. Munn, Molecular electromagnetism, (Chichester:Wiley,1985), ISBN 047110292x
  • Quantum chemistry, classic scientific papers, transl. and ed. by Hinne Hettema. - Singapore, World Scientific, (1997).
  • Hinchliffe, Alan, Ab initio determination of molecular properties, (Bristol:Hilger,1987), ISBN 0852745230
  • Hinchliffe, Alan, Modelling molecular structures, (Chichester:Wiley,1996). ISBN 0471959219
  • Jørgensen, Poul, and Jens Oddershede, Problems in quantum chemistry, Addison-Wesley, (1983).
  • Jørgensen, Poul, and J. Simons, Second Quantization-Based Methods in Quantum Chemistry, (Academic,New York,1981).
  • Johnson, Charles S., Problems and solutions in quantum chemistry and physics, Charles S. Johnson ; Lee G. Pedersen. - New York , Dover (1986).
  • Kryachko, Eugene S. and Eduardo V. Ludeña Energy density functional theory of many-electron systems, (Dordrecht;London:Kluwer Academic,1990).
  • Levine, Ira N., Quantum chemistry, Ira N. Levine. - Internat. student Edition Prentice Hall, (1991).
  • Linderberg, Jan, Propagators in quantum chemistry, Jan Linderberg ; Yngve Öhrn. - London, Acad. Press, (1973).
  • Local Density Approximations in quantum chemistry and solid state physics, ed. by Jens Peter Dahl ... - New York, Plenum Pr. (1984).
  • Lowe, John P., Quantum chemistry, John P. Lowe. - Student ed., Acad. Pr., (1989).
  • McWeeny, Roy, Methods of Molecular Quantum Mechanics, 2nd Edition, (Academic,1989).
  • McQuarrie, Donald A., Quantum chemistry, Donald A. McQuarrie. - Mill Valley, Calif. , Univ. Science Books
  • McQuarrie, Donald A., Quantum chemistry. Solutions manual to accompany "Quantum chemistry". - 1984. - 241 S. (1984).
  • Matthews, Philip S. C., Quantum chemistry of atoms and molecules Philip S. C. Matthews. - Cambridge, Cambridge Univ. Pr., (1986).
  • Minkin, Vladimir I., Quantum chemistry of organic compounds : mechanisms of reactions, V. I. Minkin ; B. Ya. Simkin ; R. M. Minyaev. - Berlin (1990).
  • Náray-Szabó, Gábor, Applied quantum chemistry. - Dordrecht : Reidel, (1987).
  • Pauling, Linus, and E. Bright Wilson, Introduction to quantum mechanics : with applications to chemistry, New York (1985).
  • Pauncz, Ruben, The symmetric group in quantum chemistry, Ruben Pauncz. - Boca Raton, Fla., CRC Press, (1995).
  • F. L. Pilar, Elementary Quantum Chemistry, 2nd edition, (McGraw-Hill,1990).
  • Prasad, Ram K., Quantum chemistry, R. K. Prasad. - 1. publ. - New York Wiley, (1992).
  • Quinn, Charles M., An introduction to the quantum chemistry of solids Charles M. Quinn. - Oxford , Clarendon Press, (1973).
  • Roos, Bjorn (Ed.), Lecture Notes in Quantum Chemistry, I, (Springer-Verlag,Berlin,1992). B. O. Roos (Ed.), Lecture Notes in Quantum Chemistry, II, (Springer-Verlag,Berlin,1994).
  • Quantum chemistry approaches to chemisorption and heterogeneous catalysis, ed. by F. Ruette. - Dordrecht , Kluwer, (1992).
  • J.M. Seminario and P. Politzer, Modern Density Functional Theory: A Tool For Chemistry, (Elsevier,1995). J.M. Seminario, Recent Developments and Applications of Modern Density Functional Theory, (Elsevier,1996).
  • Schaefer, Henry F. III, Quantum chemistry :the development of ab initio methods in molecular electronic structure theory, (Oxford:Clarendon Press,1984), ISBN 0198551835.
  • Simons, Jack, Quantum mechanics in chemistry, Jack Simons ; Jeff Nichols. - New York, NY, Oxford Univ. Press, (1997).
  • J. C. Slater, Quantum Theory of Atomic Structure, Vols. 1 and 2, (McGraw-Hill, New York, 1960).
  • Strategies and applications in quantum chemistry, ed. by Y. Ellinger and M. Defranceschi. - Dordrecht, Kluwer, (1996).
  • Surján, Péter R., Second quantized approach to quantum chemistry : an elementary introduction. - Berlin, Springer, (1989).
  • A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, (Macmillan, New York 1989), ISBN 0486691861.

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