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Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

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Title: Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.
Authors: Krylov A; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Windus TL; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Barnes T; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Marin-Rimoldi E; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Nash JA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Pritchard B; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Saxe P; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Clementi C; Department of Chemistry and Center for Theoretical Biological Physics, Rice University, 6100 Main Street, Houston, Texas 77005, USA., Crawford TD; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Harrison RJ; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA., Jha S; Electrical and Computer Engineering, Rutgers The State University of New Jersey, Piscataway, New Jersey 08854, USA., Pande VS; Department of Bioengineering, Stanford University, Stanford, California 94305, USA., Head-Gordon T; Department of Chemistry, Department of Bioengineering, Department of Chemical and Biomolecular Engineering, Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, USA.
Source: The Journal of chemical physics [J Chem Phys] 2018 Nov 14; Vol. 149 (18), pp. 180901.
Publication Type: Journal Article
Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Krylov+A%22">Krylov A</searchLink>; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.<br /><searchLink fieldCode="AU" term="%22Windus+TL%22">Windus TL</searchLink>; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.<br /><searchLink fieldCode="AU" term="%22Barnes+T%22">Barnes T</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Marin-Rimoldi+E%22">Marin-Rimoldi E</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Nash+JA%22">Nash JA</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Pritchard+B%22">Pritchard B</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Smith+DGA%22">Smith DGA</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Altarawy+D%22">Altarawy D</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Saxe+P%22">Saxe P</searchLink>; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Clementi+C%22">Clementi C</searchLink>; Department of Chemistry and Center for Theoretical Biological Physics, Rice University, 6100 Main Street, Houston, Texas 77005, USA.<br /><searchLink fieldCode="AU" term="%22Crawford+TD%22">Crawford TD</searchLink>; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA.<br /><searchLink fieldCode="AU" term="%22Harrison+RJ%22">Harrison RJ</searchLink>; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.<br /><searchLink fieldCode="AU" term="%22Jha+S%22">Jha S</searchLink>; Electrical and Computer Engineering, Rutgers The State University of New Jersey, Piscataway, New Jersey 08854, USA.<br /><searchLink fieldCode="AU" term="%22Pande+VS%22">Pande VS</searchLink>; Department of Bioengineering, Stanford University, Stanford, California 94305, USA.<br /><searchLink fieldCode="AU" term="%22Head-Gordon+T%22">Head-Gordon T</searchLink>; Department of Chemistry, Department of Bioengineering, Department of Chemical and Biomolecular Engineering, Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, USA.
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  Data: <searchLink fieldCode="JN" term="%220375360%22">The Journal of chemical physics</searchLink> [J Chem Phys] 2018 Nov 14; Vol. 149 (18), pp. 180901.
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