Developing Adaptive QM/MM Computer Simulations for Electrochemistry

Erstveröffentlichung
2017
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Wissenschaftlicher Artikel


Authors
Dohm, Sebastian
Spohr, Eckhard
Korth, Martin
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Theoretische Chemie
Published in
Journal of Computational Chemistry ; 38 (2017), 1, 1. - S. 51-58. - ISSN 0192-8651. - eISSN 1096-987X
Link to publication
https://dx.doi.org/10.1002/jcc.24513
Keywords
adaptive QM/MM; moving quantum region; electrochemistry; molecular-dynamics simulations; battery electrolyte solvents; semiempirical methods; concerted mechanism; condensed-phase; ion batteries; identification; optimization; parameters; systems
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
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