Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

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Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

Author: Frank, Andrea; Moeller, Heiko M.; Exner, Thomas E.
Tübinger Autor(en):
Exner, Thomas Eckart
Published in: Journal of Chemical Theory and Computation (2012), Bd. 8, H. 4, S. 1480-1492
Verlagsangabe: Amer Chemical Soc
Language: English
Full text: http://dx.doi.org/10.1021/ct200913r
ISSN: 1549-9618
DDC Classifikation: 530 - Physics
540 - Chemistry and allied sciences
Dokumentart: Artikel
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