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Volume 148, 2011
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An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

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Abstract

In this discussion we elaborate on the state of the art in computational bioinorganic chemistry and aim at identifying and defining the most difficult obstacles in the process of obtaining unambiguous and predictive results from quantum chemical calculations. We then proceed to discuss and analyse well-known as well as new concepts for overcoming some of these obstacles.

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Article information


Submitted
12 Mar 2010
Accepted
10 May 2010
First published
22 Sep 2010

Faraday Discuss., 2011,148, 119-135
Article type
Paper

An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

M. Podewitz, M. T. Stiebritz and M. Reiher, Faraday Discuss., 2011, 148, 119
DOI: 10.1039/C004195E

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