Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it.
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| Title: | Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it. |
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| Authors: | Lawrence JE; Department of Chemistry, New York University, New York, New York 10003, USA.; Simons Center for Computational Physical Chemistry, New York University, New York, New York 10003, USA.; Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland., Richardson JO; Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland. |
| Source: | The Journal of chemical physics [J Chem Phys] 2025 Dec 14; Vol. 163 (22). |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1089-7690 |
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| DOI: | 10.1063/5.0302873 |
