Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons-Reference-Cited by-同舟云学术

Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons

Published:2020 Issue:24 Volume:22 Page:13746-13755
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kilymis Dimitrios¹²³⁴⁵,Bartók Albert P.⁶⁷⁸⁹¹⁰,Pickard Chris J.¹¹¹²¹⁰¹³¹⁴,Forse Alexander C.¹⁵¹²¹⁶¹⁰¹⁵,Merlet Céline¹²³⁴⁵^ORCID

Affiliation:

1. CIRIMAT

2. Université de Toulouse

3. CNRS

4. Université Toulouse 3 - Paul Sabatier

5. 31062 Toulouse cedex 9

6. Warwick Centre for Predictive Modelling

7. Department of Physics and School of Engineering

8. University of Warwick

9. Coventry

10. UK

11. Department of Materials Science and Metallurgy

12. University of Cambridge

13. Advanced Institute for Materials Research

14. Tohoku University

15. Department of Chemistry

16. Cambridge

Abstract

Predicted versus DFT isotropic NICS for anthracene, calculated on a grid of points around the molecule.

Funder

H2020 European Research Council

Engineering and Physical Sciences Research Council

Royal Society

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01705A

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