ECC Project

News & Updates

October 3-5: Second annual project meeting held at Sandia Livermore.

August 30: 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: 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 H. West.

August 20: Richard H. 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"