Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions.
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| Title: | Smolyak Algorithm Adapted to a System-Bath Separation: Application to an Encapsulated Molecule with Large-Amplitude Motions. |
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| Authors: | Chen A; Maison de la Simulation, UVSQ, CNRS, CEA, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.; Institut de Chimie Physique, UMR-CNRS 8000, Université Paris-Saclay, CNRS, 91405 Orsay, France., Benoit DM; E.A. Milne Centre for Astrophysics, The University of Hull, Cottingham Road, Kingston upon Hull HU6 7RX, U.K., Scribano Y; Laboratoire Univers et Particules de Montpellier, UMR-CNRS 5299, Université de Montpellier, 34095 Montpellier Cedex, France., Nauts A; Institut de Chimie Physique, UMR-CNRS 8000, Université Paris-Saclay, CNRS, 91405 Orsay, France.; Institute of Condensed Matter and Nanosciences (NAPS), Université Catholique de Louvain, 1348 Louvain-la-Neuve, Belgium., Lauvergnat D; Institut de Chimie Physique, UMR-CNRS 8000, Université Paris-Saclay, CNRS, 91405 Orsay, France. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2022 Jul 12; Vol. 18 (7), pp. 4366-4372. Date of Electronic Publication: 2022 May 18. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
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