Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals-Reference-Cited by-同舟云学术

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

Published:2018-01-25 Issue:2 Volume:14 Page:619-637
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Stoychev Georgi L.¹^ORCID,Auer Alexander A.¹,Izsák Róbert¹,Neese Frank¹

Affiliation:

1. Max Planck Institute for Chemical Energy Conversion, 45470 Mülheim an der Ruhr, Germany

Funder

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01006

Reference80 articles.

1. Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants

2. Zero-Point Vibrational Effects on Proton Shieldings: Functional-Group Contributions from ab Initio Calculations

3. Solvent effects on the NMR parameters of H2S and HCN

4. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

5. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

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