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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Building Force Fields: An Automatic, Systematic, and Reproducible Approach von Wang, Lee-Ping, Martinez, Todd J, Pande, Vijay S

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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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Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy von Timmers, Henry, Zhu, Xiaolei, Li, Zheng, Kobayashi, Yuki, Sabbar, Mazyar, Hollstein, Maximilian, Reduzzi, Maurizio, Martínez, Todd J., Neumark, Daniel M., Leone, Stephen R.

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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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Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene von Chen, Zhixing, Mercer, Jaron A. M., Zhu, Xiaolei, Romaniuk, Joseph A. H., Pfattner, Raphael, Cegelski, Lynette, Martinez, Todd J., Burns, Noah Z., Xia, Yan

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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation von Ufimtsev, Ivan S, Martinez, Todd J

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Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics von Makhov, Dmitry V, Glover, William J, Martinez, Todd J, Shalashilin, Dmitrii V

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Generating Efficient Quantum Chemistry Codes for Novel Architectures von Titov, Alexey V, Ufimtsev, Ivan S, Luehr, Nathan, Martinez, 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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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules von Isborn, Christine M, Mar, Brendan D, Curchod, Basile F. E, Tavernelli, Ivano, Martínez, Todd J

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Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes von Xu, Wenwen, Sanchez, David M., Raucci, Umberto, Zhou, Hantao, Dong, Xinning, Hu, Mingqiu, Bardeen, Christopher J., Martinez, Todd J., Hayward, Ryan C.

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Direct observation of ultrafast hydrogen bond strengthening in liquid water von Yang, Jie, Dettori, Riccardo, Nunes, J. Pedro F., List, Nanna H., Biasin, Elisa, Centurion, Martin, Chen, Zhijiang, Cordones, Amy A., Deponte, Daniel P., Heinz, Tony F., Kozina, Michael E., Ledbetter, Kathryn, Lin, Ming-Fu, Lindenberg, Aaron M., Mo, Mianzhen, Nilsson, Anders, Shen, Xiaozhe, Wolf, Thomas J. A., Donadio, Davide, Gaffney, Kelly J., Martinez, Todd J., Wang, Xijie

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Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes von Curchod, Basile F. E., Rauer, Clemens, Marquetand, Philipp, González, Leticia, Martínez, Todd J.

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Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways von Wang, Lee-Ping, McGibbon, Robert T, Pande, Vijay S, Martinez, Todd J

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Chiral photochemistry of achiral molecules von Raucci, Umberto, Weir, Hayley, Bannwarth, Christoph, Sanchez, David M., Martínez, Todd J.

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Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework von Sisto, Aaron, Glowacki, David R, Martinez, Todd J

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The non-adiabatic nanoreactor: towards the automated discovery of photochemistry von Pieri, Elisa, Lahana, Dean, Chang, Alexander M, Aldaz, Cody R, Thompson, Keiran C, Martínez, Todd J

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Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations von Glover, William J., Mori, Toshifumi, Schuurman, Michael S., Boguslavskiy, Andrey E., Schalk, Oliver, Stolow, Albert, Martínez, Todd J.

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TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units von Seritan, Stefan, Bannwarth, Christoph, Fales, B. Scott, Hohenstein, Edward G., Kokkila-Schumacher, Sara I. L., Luehr, Nathan, Snyder, James W., Song, Chenchen, Titov, Alexey V., Ufimtsev, Ivan S., Martínez, Todd J.

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