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. |
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| 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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