A partial differential equation for pseudocontact shift
It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS predictio...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
2014-08-04.
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| Subjects: | |
| Online Access: | Get fulltext |