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Topic: Computational chemistry


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 Encyclopedia :: encyclopedia : Computational chemistry   (Site not responding. Last check: 2007-10-23)
The term theoretical chemistry may be defined as a mathematical description of chemistry, whereas computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer.
In theoretical chemistry, chemists and physicists together develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions.
The programs used in computational chemistry are based on many different quantum-chemical methods that solve the molecular Schrödinger equation associated with the molecular Hamiltonian.
www.hallencyclopedia.com /Computational_chemistry   (1657 words)

  
 CCL Home
The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world.
The discussions cover all aspects of computational chemistry; however, before posting, contributors are asked to read the instructions and regulations.
Chemical Topics by Dave Young -- a collection of excellent overviews on important computational chemistry topics.
www.ccl.net   (309 words)

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