Improvements in DFT Calculations of Spin–Spin Coupling Constants-Reference-Cited by-同舟云学术

Improvements in DFT Calculations of Spin–Spin Coupling Constants

Published:2014-10-30 Issue:11 Volume:10 Page:4938-4949
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fabián J. San¹,García de la Vega J. M.¹,San Fabián E.²

Affiliation:

1. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain

2. Departamento de Química Física, Unidad Asociada del CSIC and Instituto Universitario de Materiales, Universidad de Alicante, San Vicente del Raspeig, 03690 Alicante, Spain

Funder

Ministerio de Economía y Competitividad

Agencia Española de Cooperación Internacional para el Desarrollo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500676m

Reference66 articles.

1. Perspective: Fifty years of density-functional theory in chemical physics

2. Calculation of spin—spin coupling constants using density functional theory

3. Recent Advances in Theoretical Calculations of Indirect Spin–Spin Coupling Constants

4. The quantum-chemical calculation of NMR indirect spin–spin coupling constants

5. Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

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