期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3156803
关键词
APW calculations; biochemistry; biological NMR; biological techniques; chemical shift; colour centres; density functional theory; Gaussian processes; molecular biophysics; organic compounds; paramagnetic resonance; perturbation theory; quartz
资金
- Swiss National Science Foundation [200020-119829]
- Ghent University
- Swiss National Science Foundation (SNF) [200020-119829] Funding Source: Swiss National Science Foundation (SNF)
We introduce a method for the all-electron calculation of the NMR chemical shifts and the EPR g tensor using the Gaussian and augmented-plane-wave method. The presented approach is based on the generalized density functional perturbation theory. The method is validated by comparison with other theoretical methods for a selection of small molecules. We also present two exemplary applications that involve the calculation of the chemical shifts of a hydrated adenine and the g tensor for the E-1(') center in alpha-quartz using a quantum mechanical/molecular mechanical approach.
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