Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

Erstveröffentlichung
2021
Authors
Kirchhoff, Björn
Jonsson, Elvar Örn
Dohn, Asmus Ougaard
Jacob, Timo
Jonsson, Hannes
Wissenschaftlicher Artikel


Published in
Journal of Chemical Theory and Computation ; 17 (2021), 9. - S. 5863-5875. - ISSN 1549-9618. - eISSN 1549-9626
Link to publication
https://dx.doi.org/10.1021/acs.jctc.1c00522
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Elektrochemie
External cooperations
Helmholtz-Institut Ulm
DFG Project THU
EXC 2154 / POLiS / POLiS - Post Lithium Storage Cluster of Excellence / DFG / 390874152
Subject headings
[Free subject headings]: SOLVENT | ENERGY | QM/MM | WATER | STABILIZATION | ALGORITHM | INTERPLAY | IMPLICIT | ION
[DDC subject group]: DDC 530 / Physics | DDC 540 / Chemistry & allied sciences
Metadata
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