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  Theoretical bioinorganic chemistry: the electronic structure makes a difference

Kirchner, B., Wennmohs, F., Ye, S., & Neese, F. (2007). Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology, 11(2), 134-141. doi:10.1016/j.cbpa.2007.02.026.

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Kirchner, Barbara1, Author
Wennmohs, Frank1, Author              
Ye, Shengfa1, Author              
Neese, Frank1, Author              
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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 Abstract: Theoretical bioinorganic and biomimetic chemistry involves the careful description of the electronic structure: for example, ‘valence bond reading’ of broken-symmetry density functional theory computations gives insight into the structure and bonding of metal–radical systems with complex electronic structures. Exploring the reactivities of such systems leads to the design of novel compounds with better reactivities. Combined quantum-mechanics/molecular-mechanics (QM/MM), where the QM part is a sophisticated ab initio method, aids in understanding nature's most complicated reaction mechanisms in atomic detail. First principles molecular dynamics simulations (Car–Parrinello simulations) open up exciting new avenues for studying transition metal centers and enable several questions to be addressed that cannot be resolved with either standard quantum chemical or traditional force-field methods.

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Language(s): eng - English
 Dates: 2007-03-082007-04-01
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cbpa.2007.02.026
 Degree: -

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Title: Current Opinion in Chemical Biology
  Abbreviation : Curr. Opin. Chem. Biol.
Source Genre: Journal
 Creator(s):
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Publ. Info: London : Elsevier Current Trends
Pages: - Volume / Issue: 11 (2) Sequence Number: - Start / End Page: 134 - 141 Identifier: ISSN: 1367-5931
CoNE: https://pure.mpg.de/cone/journals/resource/954925620166