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Mathematics Meets Chemistry - Workflow-guided Evolving Software for Molecular Modelling

  • Computational chemistry began with the birth of computers in the mid 1900s, and its growth has been directly coupled to the technological advances made in computer science and high-performance computing. A popular goal within the field, be it Newtonian or quantum based methods, is the accurate modelling of physical forces and energetics through mathematics and algorithm design. Through reliable modelling of the underlying forces, molecular simulations frequently provide atomistic insights into macroscopic experimental observations.

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Metadaten
Document Type:Contribution to a Periodical
Language:English
Author:Dirk Reith, Karl N. Kirschner
Parent Title (English):ERCIM News
Issue:88
ISSN:0926-4981
URL:https://ercim-news.ercim.eu/en88/special/mathematics-meets-chemistry-workflow-guided-evolving-software-for-molecular-modelling
Date of first publication:2011/12/30
Dewey Decimal Classification (DDC):0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik
Entry in this database:2015/11/27