Computational Molecular Science
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More About This Title Computational Molecular Science


Easy access to information on all aspects of molecular computations
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Computational 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 level
  • Key areas of research in the style of leading review journals are presented in Advanced Reviews for researchers and advanced students
  • Focus 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 methodology
  • Opinions present individual perspectives from thought leaders in the field

A 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 theory
  • Simulation Methods includes free energy methods, molecular dynamics, Monte-Carlo methods and molecular mechanics
  • Software describes examples of commercial and shareware software packages for molecular computations and modeling
  • Structure and Mechanism concentrates on applications in the areas of computational biochemistry and biophysics, computational materials science, molecular structures and dynamics, and reaction mechanisms
  • Theoretical and Physical Chemistry includes reaction dynamics, kinetics and spectroscopy

Experience the scope of content in Computational Molecular Science for yourself with a selection of free articles available to download now:

Predictions of protein–RNA interactions

Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance

Density functional theory in materials science


Noncovalent interactions in biochemistry

All chapters included in Computational Molecular Science have also been published online in WIREs Computational Molecular Science between January 2011 and June 2014.

WIREs Computational Molecular Science
Wiley Interdisciplinary Reviews, or short WIREs, combine the best possible features of major online reference works (didactic structure, high visibility, fast searches, and electronic accessibility) with the completeness, rigor, and overall high quality of review journals.

WIREs Computational Molecular Science uses all the advantages of the WIREs concept and is the logical online successor of the highly acclaimed Encyclopedia of Computational Chemistry. As a review journal WIREs Computational Molecular Science includes all the material published in the book edition and will continue to publish much more material in the future, establishing itself as THE REVIEW JOURNAL in the field of computational chemistry and biology, offering the following advantages:

  • An impact factor of 5.783 according to 2012 ISI Journal Citation Reports with the following Ranking: 1/47 (Mathematical & Computational Biology) and 22/152 (Chemistry Multidisciplinary)
  • Indexed in all major A&I services such as CAS, TRSI and Scopus
  • Important new forum to promote cross-disciplinary research on computational chemistry, biochemistry and materials science
  • Authoritative, encyclopedic resource addressing key topics from diverse research perspectives

Recommend that your librarian requests a free trial for your institution, click here

For further information about WIREs Computational Molecular Science and other WIREs titles visit


Peter R. Schreiner, Justus-Liebig-University, Giessen, Germany
Curriculum vitae
Full professor of Organic Chemistry, Justus-Liebig-University Giessen, 2002–today
Associate Professor of Organic Chemistry, Univ. of Georgia, Athens, USA, 1999–2002
Habilitation, Georg-August-Universität Göttingen, 1996–1999
Project Coordinator, The Encyclopedia of Computational Chemistry, 1995–1996
Ph.D. (Computational Chemistry, Prof. Henry F. Schaefer III), UGA, Athens, USA, 1995
Dr. rer. nat. (Organic Chemistry, Prof. Paul v. R. Schleyer), Univ. Erlangen, 1994
Dipl. Chem. (Organic Chemistry, Prof. Paul v. R. Schleyer), Univ. Erlangen, 1992
M. Sc. (Organic Chemistry, Prof. Richard. K. Hill), UGA, 1991
Selected Associations and Functions
Associate Editor, The Beilstein Journal of Organic Chemistry, 2011–today
Member of the University Senate, 2011-today
Speaker of the list "Vereinigte Professoren", 2010-today
Head, Association of German Chemistry Professors (Arbeitsgemeinschaft deutscher Universitätsprofessoren Chemie, ADUC), 2011-2013
Chairman, Dechema Section on "Kinetics and Reaction Mechanisms", 2008-today
Editor-in-Chief, WIRES-Computational Molecular Sciences, 2008-today
Associate Editor, The Encyclopedia of Computational Chemistry, 1996 - 1998
Editor, The Journal of Computational Chemistry, 2000-today

Associate 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.