换一批Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
第一作者：
Daniel G A,Smith
第一单位：
Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
作者：
Daniel G A,Smith [1]
;
Annabelle T,Lolinco [2]
;
Zachary L,Glick [3]
;
Jiyoung,Lee [2]
;
Asem,Alenaizan [3]
;
Taylor A,Barnes [1]
;
Carlos H,Borca [3]
;
Roberto,Di Remigio [4]
;
David L,Dotson [5]
;
Sebastian,Ehlert [6]
;
Alexander G,Heide [7]
;
Michael F,Herbst [8]
;
Jan,Hermann [9]
;
Colton B,Hicks [10]
;
Joshua T,Horton [11]
;
Adrian G,Hurtado [12]
;
Peter,Kraus [13]
;
Holger,Kruse [14]
;
Sebastian J R,Lee [15]
;
Jonathon P,Misiewicz [7]
;
Levi N,Naden [1]
;
Farhad,Ramezanghorbani [16]
;
Maximilian,Scheurer [17]
;
Jeffrey B,Schriber [3]
;
Andrew C,Simmonett [18]
;
Johannes,Steinmetzer [19]
;
Jeffrey R,Wagner [5]
;
Logan,Ward [20]
;
Matthew,Welborn [1]
;
Doaa,Altarawy [1]
;
Jamshed,Anwar [11]
;
John D,Chodera [21]
;
Andreas,Dreuw [17]
;
Heather J,Kulik [22]
;
Fang,Liu [22]
;
Todd J,Martínez [10]
;
Devin A,Matthews [23]
;
Henry F,Schaefer [7]
;
Jiří,Šponer [14]
;
Justin M,Turney [7]
;
Lee-Ping,Wang [24]
;
Nuwan,De Silva [2]
;
Rollin A,King [25]
;
John F,Stanton [26]
;
Mark S,Gordon [27]
;
Theresa L,Windus [27]
;
C David,Sherrill [3]
;
Lori A,Burns [3]
作者单位：
Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
[1]
Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
[2]
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.
[3]
Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.
[4]
Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA.
[5]
Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany.
[6]
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
[7]
Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany.
[8]
FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany.
[9]
Department of Chemistry, Stanford University, Stanford, California 94305, USA.
[10]
Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom.
[11]
Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA.
[12]
School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia.
[13]
Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
[14]
California Institute of Technology, Pasadena, California 91125, USA.
[15]
Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.
[16]
Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
[17]
Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA.
[18]
Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany.
[19]
Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.
[20]
Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA.
[21]
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
[22]
The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA.
[23]
Department of Chemistry, University of California Davis, Davis, California 95616, USA.
[24]
Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.
[25]
Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA.
[26]
Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.
[27]
DOI
10.1063/5.0059356
PMID
34852489
发布时间
2022-11-29
- 浏览2
The Journal of chemical physics
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