Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics
| Autor: | Debasish Koner, Markus Meuwly, Seyedeh Maryam Salehi, Padmabati Mondal |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics Artificial neural network General Physics and Astronomy Infrared spectroscopy Charge (physics) 010402 general chemistry 01 natural sciences 0104 chemical sciences Range (mathematics) Molecular dynamics 0103 physical sciences Statistical physics Physical and Theoretical Chemistry Spectroscopy Focus (optics) Reproducing kernel Hilbert space |
| Zdroj: | The Journal of Chemical Physics. 153:010901 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/5.0009628 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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