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Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

Koner, Debasish and Salehi, Seyedeh Maryam and Mondal, Padmabati and Meuwly, Markus. (2020) Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. Journal of Chemical Physics, 153 (1). p. 1.

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Official URL: https://edoc.unibas.ch/80559/

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Abstract

Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies, which make contact with experiments and provide complementary information for a molecular-level understanding of processes in the gas phase and in solution. Methods range from including multipolar charge distributions to reproducing kernel Hilbert space approaches and machine learned energy functions based on neural networks.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:16 Mar 2021 10:37
Deposited On:16 Mar 2021 10:36

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