Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations-Reference-Cited by-同舟云学术

Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations

Published:2019-12-26 Issue:2 Volume:60 Page:722-730
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Melo Juan I.¹^ORCID,Maldonado Alejandro F.²,Aucar Gustavo A.²^ORCID

Affiliation:

1. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA CONICET, Buenos Aires 1428, Argentina

2. Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina and Institute of Modelling and Innovation on Technology, IMIT CONICET-UNNE, Corrientes W3404AAS, Argentina

Funder

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Universidad de Buenos Aires

Fondo para la Investigaci?n Cient?fica y Tecnol?gica

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00912

Reference72 articles.

1. Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations

2. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators

3. Relativistic total energy using regular approximations

4. Perturbationalab initiocalculations of relativistic contributions to nuclear magnetic resonance shielding tensors

5. Relativistic effects on the nuclear magnetic shielding tensor

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