E-Book Overview
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
E-Book Content
From Quantum Theory to Computational Chemistry. A Brief Account of Developments Lucjan Piela Department of Chemistry, University of Warsaw, Poland
Introduction – Exceptional Status of Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A Hypothetical Perfect Computer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Does Predicting Mean Understanding? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Orbital Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Power of Computer Experiments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Acknowledgments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
J. Leszczynski (ed.), Handbook of Computational Chemistry, DOI ./----_, © Springer Science+Business Media B.V.
From Quantum Theory to Computational Chemistry. A Brief Account of Developments
Abstract: Quantum chemical calculations rely on a few fortunate circumstances, like usually small relativistic and negligible electrodynamic (QED) corrections, and large nucleito-electrons mass ratio. Unprecedented progress in computer technology has revolutionized quantum chemistry, making it a valuable tool for experimenters. It is important for computational chemistry to elaborate methods that look at molecules in a multiscale way, provide its global and synthetic description, and compare this description with those for other molecules. Only such a picture can free researchers from seeing molecules as a series of case-by-case studies. Chemistry is a science of analogies and similarities, and computational chemistry should provide the tools for seeing this.
Introduction – Exceptional Status of Chemistry Contemporary science fails to explain the largest-scale phenome