- Abstract:
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Computer simulation of molecular systems enables structure―energy―function relationships of molecular processes to be described at the sub-atomic, atomic, supraatomic or supra-molecular level and plays an increasingly important role in chemistry, biology and physics. To interpret results of such simulations appropriately, the quality of the calculated properties must be evaluated. This depends on (1) the degrees of freedom simulated, (2) the accuracy of the molecular model, interaction functi...
Expand abstract - Publication status:
- Published
- Peer review status:
- Peer reviewed
- Version:
- Accepted Manuscript
- Files:
-
-
(pdf, 1.5MB)
-
- Publisher copy:
- 10.1002/ange.201702945
-
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- Publisher:
- Wiley-VCH Verlag Publisher's website
- Journal:
- Angewandte Chemie International Edition Journal website
- Volume:
- 130
- Issue:
- 4
- Pages:
- 894–915
- Publication date:
- 2017-12-27
- Acceptance date:
- 2017-06-20
- DOI:
- EISSN:
-
1521-3757
- ISSN:
-
0044-8249
- Pubs id:
-
pubs:701513
- URN:
-
uri:75129607-0619-426d-bbc3-a5a2a116c438
- UUID:
-
uuid:75129607-0619-426d-bbc3-a5a2a116c438
- Local pid:
- pubs:701513
- Paper number:
- 4
- Copyright holder:
- Wiley-VCH Verlag GmbH & Co.
- Copyright date:
- 2017
- Notes:
-
Copyright © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted manuscript version of the article. The final version is available online from Wiley-VCH Verlag at: https://doi.org/10.1002/ange.201702945
Journal article
Validation of molecular simulation: an overview of issues
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