Open AccessCanonical Sampling Method for Initial Conditions for Reactive Flux Calculations Using Nose-Hoover Chains
Author(s) -
Song Hi Lee,
Youngshang Pak
Publication year - 2004
Publication title -
bulletin of the korean chemical society
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
eISSN - 1229-5949
pISSN - 0253-2964
DOI - 10.5012/bkcs.2004.25.4.533
Subject(s) - verlet integration , flux (metallurgy) , molecular dynamics , methyl vinyl ketone , chemistry , flux method , computational chemistry , organic chemistry , crystallography , catalysis , single crystal
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