A Systems Theory for Chemistry

Markus Reiher1
1Theoretische Chemie, Universität Erlangen-Nürnberg, Erlangen, Germany

Tóm tắt

A systems theory for chemistry is proposed in order to provide a general framework, which covers different theoretical approaches used in the molecular sciences.The basic elements of systems theory are introduced and discussed.By construction, this systems chemistry offers classification and categorizationschemes that will help to identify the range of applicability of certain theoretical approachesas well as to find yet unanswered fundamental questions. Consequently, it will be of value not only to thosewho want to understand and study the structure of chemistry, but it might also be of importance to daily research in chemistry.

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Tài liệu tham khảo

P.W. Atkins. Molecular Quantum Mechanics, 2nd edn. Oxford: Oxford University Press, 1983.

R.F.W. Bader. Atoms in Molecules. Acc. Chem. Res. 18: 9–15, 1985.

R.F.W. Bader. Atoms in Molecules – A Quantum Theory Volume 22 of International Series of Monographs on Chemistry, 1st edn. Oxford: Oxford Science Publications, 1990.

L. Chong and L.B. Ray. Whole-istic Biology. Science 295: 1661, 2002.

M.E. Csete and J.C. Doyle. Reverse Engineering of Biological Complexity. Science 295: 1664–1669, 2002.

E.H. Davidson et al. A Genomic Regulatory Network for Development. Science 295: 1669–1678, 2002.

P.A.M. Dirac. The Quantum Theory of the Electron. Proc. Roy. Soc. London A 117: 610–624, 1928.

P.A.M. Dirac. The Quantum Theory of the Electron (Part II). Proc. Roy. Soc. London A 118: 351–361, 1928.

H. Everett III. “Relative State” Formulation of Quantum Mechanics. Rev. Mod. Phys. 29(3): 454–462, 1957.

D. Giulini, E. Joos, C. Kiefer, J. Kupsch, I.-O. Stamatescu and H.D. Zeh. Decoherence and the Appearance of a Classical World in Quantum Theory. Berlin, Heidelberg: Springer-Verlag, 1996. See also: http://www.decoherence.de.

T. Helgaker, P. Jørgensen and J. Olsen. Molecular Electronic-Structure Theory. Chichester, England: JohnWiley & Sons, 2000.

R. Hoffmann. Brücken zwischen Anorganischer und Organischer Chemie (Nobel-Vortrag). Angew. Chem. 94: 725–739, 1982; Building Bridges Between Inorganic and Organic Chemistry (Nobel lecture). Angew. Chem. Int. Ed. 21: 711–724, 1982.

R. Hoffmann, V.I. Minkin and B.K. Carpenter. Ockham's Razor and Chemistry. Bull. Soc. Chim. Fr. 133: 117–130, 1996.

W. Kauzmann. Quantum Chemistry. New York: Academic Books Inc., 1957.

H. Kitano. Systems Biology: A Brief Overview. Science 295: 1662–1664, 2002.

K. Kremer and F. Müller-Plathe. Multiscale Problems in Polymer Science: Simulation Approaches. MRS Bulletin: 205–210, 2001.

C.F. Kunz and B.A. Hess. A Fast ab initio Model for the Calculation of Excited Electronic States of Atoms and Molecules in a Weakly Polarizable Environment. I. Theory. J. Chem. Phys. 112(3): 1373–1382, 2000; II. Application to the Spectrum of Cesium in Liquid Helium. J. Chem. Phys. 112(3): 1383–1389, 2000.

R.B. Lindsay and H. Margenau. Foundations of Physics. Woodbridge: Ox Bow Press, 1981.

F. Müller-Plathe. Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back. Chem. Phys. Chem. 3: 754–769, 2002.

D. Noble. Modeling the Heart – from Genes to Cells to theWhole Organ. Science 295: 1678–1682, 2002.

J.A. Pople. Quantenchemische Modelle (Nobel-Vortrag). Angew. Chem. 111: 2015–2023, 1999; Quantum Chemical Models (Nobel Lecture). Angew. Chem. Int. Ed. 38: 1895–1902, 1999.

M. Reiher and P.A. Netz. Welche Bedeutung haben theoretische Konzepte in der Chemie? Chem. unserer Zeit 33: 177–185, 1999.

M. Reiher. The Systems-Theoretical View of Chemical Concepts. Found. Chem.: 2002, in press.

A. Ruark. The Roles of Discrete and Continuous Theories in Physics. Phys. Rev. 37: 315–326, 1931.

B. Thaller. The Dirac Equation. Texts and Monographs in Physics. New York: Springer-Verlag, 1992.

L. von Bertalanffy. General System Theory – Foundations, Development, Applications, 13th printing of revised edn. New York: George Braziller, Inc., 2001.