Open AccessAddressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats
Author(s) -
Ville Korpelin,
Toni Kiljunen,
Marko Melander,
A. Miguel,
Henrik H. Kristoffersen,
Nisha Mammen,
V. Apaja,
Karoliina Honkala
Publication year - 2022
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.2c00230
Subject(s) - thermostat , molecular dynamics , statistical physics , langevin dynamics , kinetic energy , ab initio , thermodynamics , degrees of freedom (physics and chemistry) , physics , chemistry , chemical physics , materials science , computational chemistry , classical mechanics , quantum mechanics
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom