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

Zhijian Chen, Sebastian Mendoza-Gomez, Jean E. Azar-Tanguay, Christine M. F. Ancajas, Dominic A. Sirianni, Carol A. Parish

The Journal of Chemical Physics, vol. 161, 2024 Oct, p. 154304

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

Dominic A. Sirianni, Xiao Zhu, Doree F. Sitkoff, Daniel L. Cheney, C. David Sherrill

The Journal of Chemical Physics, vol. 156, 2022, p. 194306

Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory

Jeffrey B. Schriber, Dominic A. Sirianni, Daniel G. A. Smith, Lori A. Burns, Doree Sitkoff, Daniel L. Cheney, C. David Sherrill

The Journal of Chemical Physics, 2021

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

Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince, Ugur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill

J. Chem. Phys., vol. 152(18), 2020, p. 184108

Tipping the Balance between S-π and O-π Interactions

Jungwun Hwang, Ping Li, Mark D Smith, Constance E Warden, Dominic A Sirianni, Erik C Vik, Josef M Maier, Christopher J Yehl, C David Sherrill, Ken D Shimizu

J. Am. Chem. Soc., vol. 140(41), 2018, pp. 13301-13307

Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes

Dominic A Sirianni, Asem Alenaizan, Daniel L Cheney, C David Sherrill

J. Chem. Theory Comput., vol. 14, 2018, pp. 3004--3013

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

Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Andrew M James, Jeffrey B Schriber, Tianyuan Zhang, Boyi Zhang, Adam S Abbott, Eric J Berquist, Marvin H Lechner, Leonardo A Cunha, Alexander G Heide, Jonathan M Waldrop, Tyler Y Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A King, Andrew C Simmonett, Justin M Turney, Henry F Schaefer, Francesco A Evangelista, A Eugene DePrince III, T Daniel Crawford, Konrad Patkowski, C David Sherrill

J. Chem. Theory Comput., 2018, pp. 3504-3511

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

Dominic A Sirianni, Lori A Burns, C David Sherrill

J. Chem. Theory Comput., vol. 13, 2017, pp. 86--99