Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium-Reference-Cited by-同舟云学术

Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium

Published:2024-05-07 Issue:10 Volume:20 Page:4161-4169
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Folkestad Sarai Dery¹^ORCID,Paul Alexander C.¹^ORCID,Paul née Matveeva Regina¹^ORCID,Reinholdt Peter²^ORCID,Coriani Sonia³^ORCID,Odelius Michael⁴^ORCID,Koch Henrik¹^ORCID

Affiliation:

1. Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway

2. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, SDU, Campusvej 55, 5230 Odense, Denmark

3. Department of Chemistry, Technical University of Denmark, DTU, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark

4. Department of Physics, Stockholm University, 10691 Stockholm, Sweden

Funder

Vetenskapsr?det

Norges Forskningsr?d

Danmarks Frie Forskningsfond

H2020 Marie Sklodowska-Curie Actions

H2020 European Research Council

Uninett Sigma2

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00105

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5. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization