June 23-28, 2019: At the 2019 North American Catalysis Society Meeting (NAM26) Emily Mazeau presented a talk "Automated Construction of Microkinetic Models with Rmg-Cat for Mapping the Degree of Rate Control" (Katrin Blondal, Franklin Goldsmith, and Richard West were the coauthors). At the same venue Katrin Blondal presented a poster "Accurate Microkinetic Mechanisms for Homogeneous/Heterogeneous Coupled Systems: A Case Study of Catalytic Combustion Using Rmg-Cat", where her coauthors were Jelena Jelic, Emily Mazeau, Felix Studt, Richard West and Franklin Goldsmith.
June 13-14, 2019: Eric Bylaska visited Sandia to work on NWChem integration and joint projects.
May 22-24, 2019: Judit Zádor presented at the Computational and Theoretical Chemistry PI meeting in Gaithersburg, MD. David Bross and Franklin Goldsmith presented a poster. Eric Bylaska was also at the meeting, so we again had some good project discussions. You can read our abstract here.
May 6-8, 2019: Katrin Blondal ("Catalytic combustion of methane on platinum: a case study for RMG-Cat", coauthors Jelena Jelic, Emily Mazeau, Felix Studt, Richard West, Franklin Goldsmith), Richard West ("AutoTST: automated transition state theory calculations for high-throughput calculations of chemical kinetics", coauthor Nathan Harms), Eric Hermes ("Seeking saddle points with Sella", coauthor Judit Zádor) and Judit Zádor ("KinBot: An efficient reaction pathway explorer", coauthor: Ruben Van de Vijver) presented ECC work at the Seventeenth International Conference on Numerical Combustion in Aachen, Germany. Franklin Goldsmith was also at the meeting and so we held a live sub-group meeting.
October 3-5, 2018: Second annual project meeting held at Sandia Livermore.
August 30, 2018: We are happy to announce that we have a standing External Advisory Board.
- Professor Hannes Jónsson, Univeristy of Iceland
- Professor Gabor Somorjai, University of California, Berkeley
- Dr. Julia White, Oak Ridge National Laboratory
August 20, 2018: Nathan Harms presented a talk at the 256th ACS meeting in Boston "Determining kinetic parameters of hydrogen abstraction from novel biofuel candidates through automated transition state theory calculations" co-authored by Richard West.
August 20, 2018: Richard West presented a talk at the 256th ACS meeting in Boston "Automatic microkinetic mechanism generation for heterogeneous catalysis" co-authored by Emily Mazeau and Franklin Goldsmith.
July 23, 2018: Branko Ruscic gave an invited seminar "Active Thermochemical Tables" at the Paul Scherrer Institute in Villingen, Switzerland
July 19, 2018: Branko Ruscic gave an invited lecture "Active Thermochemical Tables: A Concerto for Thermochemistry in the 21st Century" at the "International Symposium on Reactive Intermediates and Unusual Molecules" (http://www.isrium2018.ethz.ch/program/schedule.html) in Ascona, Switzerland
June 27, 2018: We received an Aurora Early Science Award.
June 20, 2018: A paper titled "Toward accurate high temperature anharmonic partition functions" co-authored by David H. Bross, Branko Ruscic and others is available online.
June 5: Eric Hermes gave a presentation at the "Research Challenges at the interface of Machine Learning and Uncertainty Quantification" conference entitled "Optimization methods for low-rank tensor functional approximations"
May 17, 2018: A paper titled "Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study" co-authored by David H. Bross, Branko Ruscic, with collaborators from University of Florida, is available online and in print
Feb 20, 2018: Branko Ruscic gave an invited plenary lecture "Active Thermochemical Tables: A Divertimento in Thermochemistry for the 21st Century" at the "58th Sanibel Symposium"