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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Smith, Daniel G A; Lolinco, Annabelle T; Glick, Zachary L; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A; Borca, Carlos H; Di Remigio, Roberto; Dotson, David L; Ehlert, Sebastian; Heide, Alexander G; Herbst, Michael F; Hermann, Jan; Hicks, Colton B; Horton, Joshua T; Hurtado, Adrian G; Kraus, Peter; Kruse, Holger; Lee, Sebastian J R; Misiewicz, Jonathon P; Naden, Levi N; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B; Simmonett, Andrew C; Steinmetzer, Johannes; Wagner, Jeffrey R; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D; Dreuw, Andreas; Kulik, Heather J; Liu, Fang; Martínez, Todd J; Matthews, Devin A; Schaefer, Henry F; Sponer, Jirí; Turney, Justin M; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A; Stanton, John F; Gordon, Mark S; Windus, Theresa L; Sherrill, C David; Burns, Lori A.
Afiliación
  • Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Lolinco AT; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Lee J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Barnes TA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Borca CH; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Dotson DL; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA.
  • Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany.
  • Heide AG; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Herbst MF; Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany.
  • Hermann J; FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany.
  • Hicks CB; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
  • Horton JT; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom.
  • Hurtado AG; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA.
  • Kraus P; School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia.
  • Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Lee SJR; California Institute of Technology, Pasadena, California 91125, USA.
  • Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Naden LN; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.
  • Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Simmonett AC; Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA.
  • Steinmetzer J; Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany.
  • Wagner JR; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA.
  • Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.
  • Welborn M; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Anwar J; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom.
  • Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA.
  • Dreuw A; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
  • Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
  • Martínez TJ; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
  • Matthews DA; The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA.
  • Schaefer HF; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Sponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Wang LP; Department of Chemistry, University of California Davis, Davis, California 95616, USA.
  • De Silva N; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.
  • Stanton JF; Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA.
  • Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.
  • Windus TL; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.
  • Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
J Chem Phys ; 155(20): 204801, 2021 Nov 28.
Article en En | MEDLINE | ID: mdl-34852489
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Texto completo: 1 Base de datos: MEDLINE Tipo de estudio: Guideline Idioma: En Revista: J Chem Phys Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos
Texto completo
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Base de datos: MEDLINE Tipo de estudio: Guideline Idioma: En Revista: J Chem Phys Año: 2021 Tipo del documento: Article País de afiliación: Estados Unidos