Workshop Details
Advanced Methods for De Novo Prediction of Chemical Reaction Networks
07/25/2016 - 07/28/2016
Meeting Description:

Purpose of Workshop: Complex reacting systems are ubiquitous features of many applications of great importance to human society. Representative examples include combustion, heterogeneous catalysis, pyrolysis, and biological reaction networks (e.g., metabolic). A grand challenge in this field has been (and remains) the modeling toolkit that is used to generate the reaction network. Historically (1980s to ~2010) efforts were largely divided into manual construction using heuristics or automated approaches using graph theoretic representations.

Recently, many new approaches have been proposed in the literature. The inspiration for these methods comes from a variety of backgrounds including molecular dynamics, path sampling, enhanced sampling methods, stochastic approaches and automated computational methods combining graph theory with ab initio methods. A focus on these methods is often related to the discovery of unknown reactions (or networks of reactions). Therefore, the purpose of this TSRC Workshop is to bring together leaders in this field and interested researchers who are contributing to the development and use of these approaches. We will focus on presentation and discussion of recent methods. Furthermore, we will seek to use guided open discussions to identify 1) strengths and weaknesses of existing approaches, 2) remaining challenges, 3) identification of benchmark test cases that modelers can use to compare existing methods.

Confirmed Participants:

Linda Broadbelt
David Glowacki
Paul Zimmerman
Judit Zador
Adri van Duin
Richard West
Franklin Goldsmith
Dmitrij Rappoport
Yury Suleymanov
Bill Green
Jim Pfaendtner
Graeme Henkelman


The registration fee includes five breakfasts, a Wednesday-night BBQ picnic, and all the coffee and snacks you can eat.

If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people. If you have registered for a meeting you were not invited to, you may be subject to a $100 fee.

Supporting Files:

TSRC Workshop Schedule.pdf
Meeting Venue:

Telluride Elementary School
447 W Columbia Ave Telluride, CO 81435

Advanced Methods for De Novo Prediction of Chemical Reaction Networks Registered Meeting Participants:
Participant Organization
Cavallotti, Carlo Politecnico di Milano
Fu, Christopher University of Washington
Glowacki, David University of Bristol
Goldsmith, Franklin Brown University
Grambow, Colin MIT
Green, William MIT
Irikura, Karl NIST
Oliveira, Luiz University of Washington
Pfaendtner, Jim University of Washington
Rappoport, Dmitrij Harvard University
Shannon, Robin University of Bristol
Strodel, Birgit Julich Research Centre
SULEYMANOV, YURY The Cyprus Institute
West, Richard Northeastern University
Zádor, Judit Sandia National Laboratories

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