TY - JOUR
T1 - Transition pathways in complex systems
T2 - Reaction coordinates, isocommittor surfaces, and transition tubes
AU - E, Weinan
AU - Ren, Weiqing
AU - Vanden-Eijnden, Eric
N1 - Funding Information:
We thank David Chandler, Giovanni Ciccotti, and Paul Maragakis for their comments. This work was partially supported by NSF grants DMS01-01439, DMS02-09959 and DMS02-39625, and by ONR grants N00014-01-1-0674 and N00014-04-1-0565.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 2005/9/15
Y1 - 2005/9/15
N2 - The mechanism of transition (reaction coordinate) during an activated process is best described in terms of the isocommittor surfaces. These surfaces can be used to identify effective transition tubes inside which the reactive trajectories involved in the activated process stay confined. It is shown that the isocommittor surfaces can be identified directly, i.e., without ever sampling actual reactive trajectories, and some procedures to turn this observation into practical algorithms such as the finite temperature string method are discussed.
AB - The mechanism of transition (reaction coordinate) during an activated process is best described in terms of the isocommittor surfaces. These surfaces can be used to identify effective transition tubes inside which the reactive trajectories involved in the activated process stay confined. It is shown that the isocommittor surfaces can be identified directly, i.e., without ever sampling actual reactive trajectories, and some procedures to turn this observation into practical algorithms such as the finite temperature string method are discussed.
UR - http://www.scopus.com/inward/record.url?scp=24344467850&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=24344467850&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.07.084
DO - 10.1016/j.cplett.2005.07.084
M3 - Article
AN - SCOPUS:24344467850
SN - 0009-2614
VL - 413
SP - 242
EP - 247
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -