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Page • Background Computational predictions from chemical systems computations are difficult to analyze, e.g. to assign cause-and-effect relationships and advance understanding, given the nonlinearity, stiffness, and intricate coupling among reaction processes. This is particularly so in results from large-scale computations with complex chemical systems. Accordingly, there is a strong need for analysis...

ECC Project

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External Advisory Board

Page • Hannes Jónsson University of Iceland Professor Somorjai University of California, Berkeley Julia White Oak Ridge National Laboratory


Page • This work is supported as part of the Computational Chemical Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division. Award number: 0000232253 Dr. Aaron Holder Program Manager Computational and Theoretical Chemistry

News & Updates

Page • 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...


Page • ECC Project Group

PES Search

Page • Bhoorasingh & West PCCP 2015, 32173-32182 Complex Reactions Machine Learning The exhaustive exploration and characterization of the relevant elementary chemical pathways on the underlying potential energy surface is an extremely hard problem, considering the 3N–6 degrees of freedom of an N-atom chemical structure, combined with the expense of accurate calculations...


Page • Funded fully or partially by ECC 2021 Bylaska, E. J.; Song, D.; Ilton, E. S.; O’Leary, S.; Torralba-Sánchez, T. L.; Tratnyek, P. G., Chapter Five - Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications. In Annual reports in computational chemistry, Dixon, D....

Quantum Chemistry

Page • EMSL Arrows NW Chem We create modern interfaces (e.g. web APIs) between NWChem and KinBot and ATcT, fully taking advantage of the GPU and MIC capabilities of NWChem.Implement methods beyond DFT to treat heterogeneous catalytic systems. NWChem is an open source computational chemistry code. In this this project, Random Phase...


Page • Our codes and their description can also be found on the CCS-PSI website along with many other software projects supported by CCS.


Page • Automated generation of large reaction mechanisms for heterogeneous catalysis Background A major goal in catalysis is to predict the performance of novel materials. Accurate prediction of the reactivity and selectivity of catalytic materials requires a detailed list of elementary surface reactions, or a microkinetic mechanism. The microkinetic mechanism is the critical...


Page • Background TChem is an open-source thermochemistry toolkit, developed over the past decade in C. The toolkit provides well-focused and robust capabilities for computing the source term and (analytical) Jacobian for chemical kinetic computations in a general chemical system. It is compatible with the up-to-date Chemkin format for chemical mechanism and thermodynamics specification....

Team Members

Page • There are three national laboratories and two universities involved in the ECC project. The team members have a wide variety of backgrounds, such as theoretical chemical kinetics, quantum chemistry, applied mathematics, and computer science.  Sandia National Laboratories Judit Zádor - Project Director Habib Najim Cosmin Safta Khachik Sargsyan Kyungjoo Kim...

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Page • Thermochemistry is central to predicting and modeling the properties and behavior of matter. Some current challenges for accurate prediction are creating thermodynamically consistent datasets for a large number of chemical species, and incorporating sufficiently rigorous calculations for entropy to allow reliable application of thermodynamic data under a wide temperature range....