Psi4 1.4: Open-source software for high-throughput quantum chemistry
Smith, Daniel G A, Burns, Lori A, Simmonett, Andrew C, Parrish, Robert M, Schieber, Matthew C, Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M, Lehtola, Susi, Misiewicz, Jonathon P, Scheurer, Maximilian, Shaw, Robert A, Schriber, Jeffrey B, Xie, Yi, Glick, Zachary L, Sirianni, Dominic A, O'Brien, Joseph Senan, Waldrop, Jonathan M, Kumar, Ashutosh, Hohenstein, Edward G, Pritchard, Benjamin P, Brooks, Bernard R, Schaefer, 3rd, Henry F, Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, 3rd, A Eugene, Bozkaya, Uğur, King, Rollin A, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Journal Article
Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta‑, Hepta‑, and Octadiynes
Sirianni, Dominic A., Song, Xinli, Wairegi, Salmika, Wang, Evan B., Mendoza-Gomez, Sebastian A., Luxon, Adam, Zimmerley, Maxwell, Nussdorf, Ariana, Filatov, Michael, Hoffmann, Roald, Parish, Carol A.
Published in Journal of the American Chemical Society (04.10.2023)
Published in Journal of the American Chemical Society (04.10.2023)
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Journal Article
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
Sirianni, Dominic A, Zhu, Xiao, Sitkoff, Doree F, Cheney, Daniel L, Sherrill, C David
Published in The Journal of chemical physics (21.05.2022)
Published in The Journal of chemical physics (21.05.2022)
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Journal Article
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Smith, Daniel G. A, Burns, Lori A, Sirianni, Dominic A, Nascimento, Daniel R, Kumar, Ashutosh, James, Andrew M, Schriber, Jeffrey B, Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S, Berquist, Eric J, Lechner, Marvin H, Cunha, Leonardo A, Heide, Alexander G, Waldrop, Jonathan M, Takeshita, Tyler Y, Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A, Simmonett, Andrew C, Turney, Justin M, Schaefer, Henry F, Evangelista, Francesco A, Crawford, T. Daniel, Patkowski, Konrad, Sherrill, C. David
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
Tipping the Balance between S‑π and O‑π Interactions
Hwang, Jungwun, Li, Ping, Smith, Mark D, Warden, Constance E, Sirianni, Dominic A, Vik, Erik C, Maier, Josef M, Yehl, Christopher J, Sherrill, C. David, Shimizu, Ken D
Published in Journal of the American Chemical Society (17.10.2018)
Published in Journal of the American Chemical Society (17.10.2018)
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Journal Article
P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Smith, Daniel G. A., Burns, Lori A., Sirianni, Dominic A., Nascimento, Daniel R., Kumar, Ashutosh, James, Andrew M., Schriber, Jeffrey B., Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S., Berquist, Eric J., Lechner, Marvin H., Cunha, Leonardo A., Heide, Alexander G., Waldrop, Jonathan M., Takeshita, Tyler Y., Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A., Simmonett, Andrew C., Turney, Justin M., Schaefer, Henry F., Evangelista, Francesco A., DePrince, A. Eugene, Crawford, T. Daniel, Patkowski, Konrad, Sherrill, C. David
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article