Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver von Parrish, Robert M, Hohenstein, Edward G, McMahon, Peter L, Martínez, Todd J

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PSI4 1.4: Open-source software for high-throughput quantum chemistry von 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, Henry F., Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies von Parker, Trent M, Burns, Lori A, Parrish, Robert M, Ryno, Alden G, Sherrill, C David

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Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction von Yang, Jie, Zhu, Xiaolei, F Nunes, J Pedro, Yu, Jimmy K, Parrish, Robert M, Wolf, Thomas J A, Centurion, Martin, Gühr, Markus, Li, Renkai, Liu, Yusong, Moore, Bryan, Niebuhr, Mario, Park, Suji, Shen, Xiaozhe, Weathersby, Stephen, Weinacht, Thomas, Martinez, Todd J, Wang, Xijie

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Local, expressive, quantum-number-preserving VQE ansätze for fermionic systems von Anselmetti, Gian-Luca R, Wierichs, David, Gogolin, Christian, Parrish, Robert M

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Quantum-Mechanical Evaluation of π–π versus Substituent−π Interactions in π Stacking: Direct Evidence for the Wheeler–Houk Picture von Parrish, Robert M, Sherrill, C. David

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Tensor hypercontraction. II. Least-squares renormalization von Parrish, Robert M, Hohenstein, Edward G, Martínez, Todd J, Sherrill, C David

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Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory von Hohenstein, Edward G, Parrish, Robert M, Martínez, Todd J

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Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions von Hohenstein, Edward G, Parrish, Robert M, Sherrill, C David, Martínez, Todd J

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Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition von Parrish, Robert M, Sherrill, C David

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An Ab Initio Exciton Model Including Charge-Transfer Excited States von Li, Xin, Parrish, Robert M, Liu, Fang, Kokkila Schumacher, Sara I. L, Martínez, Todd J

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Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition von Parrish, Robert M, Parker, Trent M, Sherrill, C. David

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Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning von Weir, Hayley, Williams, Monika, Parrish, Robert M, Hohenstein, Edward G, Martínez, Todd J

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Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions von Parrish, Robert M., Zhao, Yao, Hohenstein, Edward G., Martínez, Todd J.

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The Surprising Importance of Peptide Bond Contacts in Drug–Protein Interactions von Parrish, Robert M., Sitkoff, Doree F., Cheney, Daniel L., Sherrill, C. David

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Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes von Hohenstein, Edward G., Fales, B. Scott, Parrish, Robert M., Martínez, Todd J.

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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability von Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David

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An ab initio exciton model for singlet fission von Li, Xin, Parrish, Robert M., Martínez, Todd J.

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Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy von Wolf, Thomas J. A, Parrish, Robert M, Myhre, Rolf H, Martínez, Todd J, Koch, Henrik, Gühr, Markus

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Towards the simulation of large scale protein-ligand interactions on NISQ-era quantum computers von Malone, Fionn D, Parrish, Robert M, Welden, Alicia R, Fox, Thomas, Degroote, Matthias, Kyoseva, Elica, Moll, Nikolaj, Santagati, Raffaele, Streif, Michael

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