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Title: Machine Learning for Computational Heterogeneous Catalysis

 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory 2575 Sand Hill Road, Menlo Park California 94025 United States, Department of Chemical Engineering Stanford University 443 Via Ortega Stanford CA 94305 United States
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Journal Name: ChemCatChem Journal Volume: 11 Journal Issue: 16; Journal ID: ISSN 1867-3880
Wiley Blackwell (John Wiley & Sons)
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Schlexer Lamoureux, Philomena, Winther, Kirsten T., Garrido Torres, Jose Antonio, Streibel, Verena, Zhao, Meng, Bajdich, Michal, Abild‐Pedersen, Frank, and Bligaard, Thomas. Machine Learning for Computational Heterogeneous Catalysis. Germany: N. p., 2019. Web. doi:10.1002/cctc.201900595.
Schlexer Lamoureux, Philomena, Winther, Kirsten T., Garrido Torres, Jose Antonio, Streibel, Verena, Zhao, Meng, Bajdich, Michal, Abild‐Pedersen, Frank, & Bligaard, Thomas. Machine Learning for Computational Heterogeneous Catalysis. Germany.
Schlexer Lamoureux, Philomena, Winther, Kirsten T., Garrido Torres, Jose Antonio, Streibel, Verena, Zhao, Meng, Bajdich, Michal, Abild‐Pedersen, Frank, and Bligaard, Thomas. Tue . "Machine Learning for Computational Heterogeneous Catalysis". Germany.
title = {Machine Learning for Computational Heterogeneous Catalysis},
author = {Schlexer Lamoureux, Philomena and Winther, Kirsten T. and Garrido Torres, Jose Antonio and Streibel, Verena and Zhao, Meng and Bajdich, Michal and Abild‐Pedersen, Frank and Bligaard, Thomas},
abstractNote = {},
doi = {10.1002/cctc.201900595},
journal = {ChemCatChem},
number = 16,
volume = 11,
place = {Germany},
year = {2019},
month = {6}

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  • Calle-Vallejo, Federico; Martínez, José I.; García-Lastra, Juan M.
  • Angewandte Chemie International Edition, Vol. 53, Issue 32
  • DOI: 10.1002/anie.201402958

Acceleration of saddle-point searches with machine learning
journal, August 2016

  • Peterson, Andrew A.
  • The Journal of Chemical Physics, Vol. 145, Issue 7
  • DOI: 10.1063/1.4960708

Optimal design of an ammonia synthesis reactor using genetic algorithms
journal, September 1997

Impact of nanoparticle size and lattice oxygen on water oxidation on NiFeOxHy
journal, November 2018

AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
journal, September 2018

Phase diagram calculation: past, present and future
journal, January 2004

The Cambridge Structural Database: a quarter of a million crystal structures and rising
journal, May 2002

Active learning across intermetallics to guide discovery of electrocatalysts for CO2 reduction and H2 evolution
journal, September 2018

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017

Coordination numbers for unraveling intrinsic size effects in gold-catalyzed CO oxidation
journal, January 2018

  • Wang, Siwen; Omidvar, Noushin; Marx, Emily
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 9
  • DOI: 10.1039/C8CP00102B

Random Forests
journal, January 2001

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces
journal, March 2019

On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search
journal, March 2019

  • Maeda, Satoshi; Harabuchi, Yu
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 4
  • DOI: 10.1021/acs.jctc.8b01182