A spin-flip study of the diradical isomers of pyrrole, furan, and thiophene.

Autor: Chen Z; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Mendoza-Gomez S; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Azar-Tanguay JE; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Ancajas CMF; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA., Sirianni DA; Department of Natural Sciences, Daemen University, Amherst, New York 14226, USA., Parish CA; Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, Virginia 23173, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Oct 21; Vol. 161 (15).

The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.

Autor: Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Zhu X; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Sitkoff DF; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 May 21; Vol. 156 (19), pp. 194306.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Autor: Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA., Parrish RM; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Schieber MC; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Galvelis R; Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain., Kraus P; School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia., Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., James AM; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Lehtola S; Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland., Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany., Shaw RA; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia., Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Xie Y; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., O'Brien JS; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Waldrop JM; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA., Kumar A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Hohenstein EG; SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA., Pritchard BP; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Brooks BR; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Sokolov AY; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Patkowski K; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA., DePrince AE 3rd; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA., Bozkaya U; Department of Chemistry, Hacettepe University, Ankara 06800, Turkey., King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA., Evangelista FA; Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Crawford TD; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184108.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Autor: Smith DGA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Nascimento DR; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Kumar A; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., James AM; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Schriber JB; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang T; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., Zhang B; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Abbott AS; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Berquist EJ; University of Pittsburgh , Pittsburgh , Pennsylvania 15260 , United States., Lechner MH; Department of Chemistry , Technical University of Munich , 80333 Munich , Germany., Cunha LA; The Technical Institute of Aeronautics , São José dos Campos , 12228-900 , Brazil., Heide AG; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Waldrop JM; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., Takeshita TY; Department of Chemistry , University of California Berkeley , Berkeley , California 94720 , United States., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States., Neuhauser D; Department of Chemistry and Biochemistry , University of California , Los Angeles , California 90095 , United States., King RA; Department of Chemistry , Bethel University , St. Paul , Minnesota 55112 , United States., Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute , Laboratory of Computational Biology , 5635 Fishers Lane, T-900 Suite , Rockville , Maryland 20852 , United States., Turney JM; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Schaefer HF; Center for Computational Quantum Chemistry , University of Georgia , Athens , Georgia 30602 , United States., Evangelista FA; Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States., DePrince AE 3rd; Department of Chemistry and Biochemistry , Florida State University , Tallahassee , Florida 32306-4390 , United States., Crawford TD; Department of Chemistry , Virginia Tech , Blacksburg , Virginia 24061 , United States., Patkowski K; Department of Chemistry and Biochemistry , Auburn University , Auburn , Alabama 36849 , United States., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2018 Jul 10; Vol. 14 (7), pp. 3504-3511. Date of Electronic Publication: 2018 Jun 11.

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions.

Autor: Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Jan 10; Vol. 13 (1), pp. 86-99. Date of Electronic Publication: 2016 Dec 08.