Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats.

Korpelin, Ville; Kiljunen, Toni; Melander, Marko M; Caro, Miguel A; Kristoffersen, Henrik H; Mammen, Nisha; Apaja, Vesa; Honkala, Karoliina

Korpelin, Ville; Kiljunen, Toni; Melander, Marko M; Caro, Miguel A; Kristoffersen, Henrik H; Mammen, Nisha; Apaja, Vesa; Honkala, Karoliina.

Afiliación

Korpelin V; Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.
Kiljunen T; Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.
Melander MM; Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.
Caro MA; Department of Electrical Engineering and Automation, Aalto University, FIN-02150 Espoo, Finland.
Kristoffersen HH; Department of Chemistry, University of Copenhagen, 2100 Copenhagen Ø, Denmark.
Mammen N; Department of Physics,Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.
Apaja V; Department of Physics,Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.
Honkala K; Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland.

J Phys Chem Lett ; 13(11): 2644-2652, 2022 Mar 24.

Article en En | MEDLINE | ID: mdl-35297635

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2022 Tipo del documento: Article País de afiliación: Finlandia Pais de publicación: Estados Unidos

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