المؤلفون: Lu F; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Cheng L; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States., DiRisio RJ; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Finney JM; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Boyer MA; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Moonkaen P; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Sun J; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States., Lee SJR; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States., Deustua JE; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States., Miller TF 3rd; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States., McCoy AB; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.

المصدر: The journal of physical chemistry. A [J Phys Chem A] 2022 Jun 30; Vol. 126 (25), pp. 4013-4024. Date of Electronic Publication: 2022 Jun 17.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: 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 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Šponer 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.

المصدر: The Journal of chemical physics [J Chem Phys] 2021 Nov 28; Vol. 155 (20), pp. 204801.

نوع المنشور: Journal Article

بيانات الدورية: 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; MEDLINE

المؤلفون: Lee SJR; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Husch T; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Ding F; Entos, Inc., Los Angeles, California 90027, USA., Miller TF 3rd; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

المصدر: The Journal of chemical physics [J Chem Phys] 2021 Mar 28; Vol. 154 (12), pp. 124120.

نوع المنشور: Journal Article

بيانات الدورية: 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; MEDLINE

المؤلفون: Husch T; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Sun J; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Cheng L; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Lee SJR; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA., Miller TF 3rd; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

المصدر: The Journal of chemical physics [J Chem Phys] 2021 Feb 14; Vol. 154 (6), pp. 064108.

نوع المنشور: Journal Article

بيانات الدورية: 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; MEDLINE

المؤلفون: Lee SJR; Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , United States., Welborn M; Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , United States., Manby FR; Centre for Computational Chemistry, School of Chemistry , University of Bristol , Bristol BS8 1TS , United Kingdom., Miller TF 3rd; Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , United States.

المصدر: Accounts of chemical research [Acc Chem Res] 2019 May 21; Vol. 52 (5), pp. 1359-1368. Date of Electronic Publication: 2019 Apr 10.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 0157313 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4898 (Electronic) Linking ISSN: 00014842 NLM ISO Abbreviation: Acc Chem Res Subsets: PubMed not MEDLINE; MEDLINE