Computational Chemistry Software and Its Advancement As Illustrated Through Three Grand Challenge Cases for Molecular Science Anna Krylov, Theresa L
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science Anna Krylov, Theresa L. Windus, Taylor Barnes, Eliseo Marin-Rimoldi, Jessica A. Nash, Benjamin Pritchard, Daniel G. A. Smith, Doaa Altarawy, Paul Saxe, Cecilia Clementi, T. Daniel Crawford, Robert J. Harrison, Shantenu Jha, Vijay S. Pande, and Teresa Head-Gordon Citation: J. Chem. Phys. 149, 180901 (2018); doi: 10.1063/1.5052551 View online: https://doi.org/10.1063/1.5052551 View Table of Contents: http://aip.scitation.org/toc/jcp/149/18 Published by the American Institute of Physics THE JOURNAL OF CHEMICAL PHYSICS 149, 180901 (2018) Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science Anna Krylov,1 Theresa L. Windus,2 Taylor Barnes,3 Eliseo Marin-Rimoldi,3 Jessica A. Nash,3 Benjamin Pritchard,3 Daniel G. A. Smith,3 Doaa Altarawy,3 Paul Saxe,3 Cecilia Clementi,4,5 T. Daniel Crawford,6 Robert J. Harrison,7 Shantenu Jha,8 Vijay S. Pande,9 and Teresa Head-Gordon10,a) 1Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA 2Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA 3Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA 4Department of Chemistry and Center for Theoretical Biological Physics, Rice University, 6100 Main Street, Houston, Texas 77005, USA 5Department of Mathematics and Computer Science, Freie Universitt Berlin, Arnimallee 6,
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