Computational Molecular Science

Inbunden, Engelska, 2014

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Beskrivning

Easy access to information on all aspects of molecular computationsOrder the six-volume set today and benefit from the special introductory price – full details belowComputational Molecular Science is the successor of the highly acclaimed Encyclopedia of Computational Chemistry, which was published by Wiley in 1998, and is the ultimate resource on all aspects of computational chemistry and its applications in chemistry, biology and materials science.Capturing the interdisciplinary flavour of the field, authors address key topics from differing perspectives such as chemistry, biology and materials science.In order to make the material accessible to students, practitioners and researchers alike the content is presented at different depths and levels in a range of article types: Overviews provide broad and non-technical treatment of important topics at an accessible levelKey areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced studentsFocus Articles present short, technical contributions describing specific real-world issues, e.g. implementations etc.Software Reviews feature specific software packages of high utility in the field, with an emphasis on their capabilities and implementation rather than methodologyOpinions present individual perspectives from thought leaders in the fieldA special focus has been placed on computations and modeling of relevant biomolecules which are essential to new developments in medicinal chemistry.Covering all areas relevant to the understanding of computational molecular methods the content is structured in the following sections: Computer and Information Science includes a wide range of techniques and applications used in cheminformatics, such as artificial intelligence, patent information, semantic web, data mining, automated synthesis design, etc.Electronic Structure Theory covers computations of molecules based on ab initio quantum molecular methods and density functional theorySimulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanicsSoftware describes examples of commercial and shareware software packages for molecular computations and modelingStructure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanismsTheoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy

Produktinformation

Utgivningsdatum:2014-04-18
Mått:239 x 315 x 254 mm
Vikt:11 195 g
Format:Inbunden
Språk:Engelska
Antal sidor:3 456
Förlag:John Wiley & Sons Inc
ISBN:9780470723074

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Systemvetenskap och AI inom Data och IT
Fysikalisk kemi inom Naturvetenskap och teknik

Mer om författaren

Editor-in-Chief:Peter R. Schreiner, Justus-Liebig-University, Giessen, GermanyCurriculum vitaeFull professor of Organic Chemistry, Justus-Liebig-University Giessen, 2002–todayAssociate Professor of Organic Chemistry, Univ. of Georgia, Athens, USA, 1999–2002Habilitation, Georg-August-Universität Göttingen, 1996–1999Project Coordinator, The Encyclopedia of Computational Chemistry, 1995–1996Ph.D. (Computational Chemistry, Prof. Henry F. Schaefer III), UGA, Athens, USA, 1995Dr. rer. nat. (Organic Chemistry, Prof. Paul v. R. Schleyer), Univ. Erlangen, 1994Dipl. Chem. (Organic Chemistry, Prof. Paul v. R. Schleyer), Univ. Erlangen, 1992M. Sc. (Organic Chemistry, Prof. Richard. K. Hill), UGA, 1991Selected Associations and FunctionsAssociate Editor, The Beilstein Journal of Organic Chemistry, 2011–todayMember of the University Senate, 2011-todaySpeaker of the list "Vereinigte Professoren", 2010-todayHead, Association of German Chemistry Professors (Arbeitsgemeinschaft deutscher Universitätsprofessoren Chemie, ADUC), 2011-2013Chairman, Dechema Section on "Kinetics and Reaction Mechanisms", 2008-todayEditor-in-Chief, WIRES-Computational Molecular Sciences, 2008-todayAssociate Editor, The Encyclopedia of Computational Chemistry, 1996 - 1998Editor, The Journal of Computational Chemistry, 2000-todayAssociate Editors:Wesley D. Allen, Associate Professor, Department of Chemsitry, University of Georgia, Athens, USA.Walter Thiel, Director of Institute for Theoretical Chemistry, Max-Planck-Institut für Kohlenforschung, Germany.Modesto Orozco, Professor and Group Leader of the Institute of Molecular Modelling and Bioinformatics, Institute for Research in Biomedicine, Barcelona, Spain.Peter Willett, Professor of Information Science, University of Sheffield, UK.

Innehållsförteckning

Table of Figures viAcknowledgments viiAbbreviations viiiPrimary Sources Consulted ixIntroduction. The Welsh Campbell 1Chapter 1 1734-40 43Chapter 2 1741-2 63Chapter 3 1743 121Chapter 4 1744-51 153Chapter 5 1755-6 203Chapter 6 1757-8 227Chapter 7 1760-4 246Chapter 8 1765-6 269Chapter 9 1767-71 306Appendices: Campbell's Political Essays and Other Political Writings1 Account of the Pembrokeshire Election (1727) 3192 Copy of a Letter to a Nonjuring Gentleman in Scotland Writ in the year 1727 3213 Essay on the Act of Settlement c.1758 3304 Comments on the Preface to Spelman's Sixth Book of Polybius, and upon P. Francis' Orations of Demosthenes (c.1759) 3385 The Substance of a Letter, to a Friend in Scotland upon the Militia Scheme, August 1762 3496 Statement upon the Removal of Army Officers from the House of Commons, 1765 3577 Observations (c. 1770) 3588 Some Account of the Great Demagogue, 1765 362Index 369