Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules-Reference-Cited by-同舟云学术

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

Published:2017-04-04 Issue:5 Volume:13 Page:1952-1962
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sundholm Dage¹^ORCID,Rauhalahti Markus¹,Özcan Nergiz¹,Mera-Adasme Raúl²,Kussmann Jörg³,Luenser Arne³,Ochsenfeld Christian³^ORCID

Affiliation:

1. Department of Chemistry, University of Helsinki, P.O. Box 55, A.I. Virtanens plats 1, FIN-00014 Helsinki, Finland

2. Departamento de Ciencias del Ambiente, Universidad de Santiago de Chile (USACH), Av. Libertador Bernardo O’Higgins 3363, 9170022 Estación Central, Chile

3. Department of Chemistry, University of Munich (LMU), München D-81377, Germany

Funder

Deutsche Forschungsgemeinschaft

Comisión Nacional de Investigación Científica y Tecnológica

Svenska Kulturfonden

Suomen Akatemia

Magnus Ehrnroothin Säätiö

Alexander von Humboldt-Stiftung

Fulbright Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01250

Reference66 articles.

1. QM/MM Methods for Biomolecular Systems

2. Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

3. Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches

4. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

5. 129Xe NMR chemical shift in Xe@C60calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent

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