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, Nunes, J. Pedro F., Yu, Jimmy K., Parrish, Robert M., Wolf, Thomas J. A., Centurion, Martin, Guehr, 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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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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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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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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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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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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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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On the relationship between bond-length alternation and many-electron self-interaction error von Körzdörfer, Thomas, Parrish, Robert M, Sears, John S, Sherrill, C David, Brédas, Jean-Luc

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Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation von Thomson, Benjamin, Both, Johan, Wu, Yufan, Parrish, Robert M, Martínez, Todd J, Boxer, Steven G

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Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction von Parrish, Robert M, Hohenstein, Edward G, Martínez, Todd J, Sherrill, C David

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Low-rank density-matrix evolution for noisy quantum circuits von Chen, Yi-Ting, Farquhar, Collin, 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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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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