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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: kumar a. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.
Many-Body Quantum Chemistry on Massively Parallel Computers.
Calvin JA, Peng C, Rishi V, Kumar A, Valeev EF. Calvin JA, et al. Among authors: kumar a. Chem Rev. 2021 Feb 10;121(3):1203-1231. doi: 10.1021/acs.chemrev.0c00006. Epub 2020 Dec 11. Chem Rev. 2021. PMID: 33305957
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer.
Asthana A, Kumar A, Abraham V, Grimsley H, Zhang Y, Cincio L, Tretiak S, Dub PA, Economou SE, Barnes E, Mayhall NJ. Asthana A, et al. Among authors: kumar a. Chem Sci. 2023 Jan 27;14(9):2405-2418. doi: 10.1039/d2sc05371c. eCollection 2023 Mar 1. Chem Sci. 2023. PMID: 36873839 Free PMC article.
Quantum Simulation of Molecular Response Properties in the NISQ Era.
Kumar A, Asthana A, Abraham V, Crawford TD, Mayhall NJ, Zhang Y, Cincio L, Tretiak S, Dub PA. Kumar A, et al. J Chem Theory Comput. 2023 Dec 26;19(24):9136-9150. doi: 10.1021/acs.jctc.3c00731. Epub 2023 Dec 6. J Chem Theory Comput. 2023. PMID: 38054645
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