A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics von Kretchmer, Joshua S., Chan, Garnet Kin-Lic

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Direct simulation of proton-coupled electron transfer across multiple regimes von Kretchmer, Joshua S, Miller, 3rd, Thomas F

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Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer von Kretchmer, Joshua S, Miller, Thomas F

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Density-Matrix Embedding Theory Study of the One-Dimensional Hubbard–Holstein Model von Reinhard, Teresa E, Mordovina, Uliana, Hubig, Claudius, Kretchmer, Joshua S, Schollwöck, Ulrich, Appel, Heiko, Sentef, Michael A, Rubio, Angel

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Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects von Kretchmer, Joshua S, Miller III, Thomas F

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A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems von Yehorova, Dariia, Kretchmer, Joshua S.

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Interfacial thermal transport between graphene and diamane von Hong, Yang, Kretchmer, Joshua S.

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Long-Range Proton-Coupled Electron-Transfer Reactions of Bis(imidazole) Iron Tetraphenylporphyrins Linked to Benzoates von Warren, Jeffrey J, Menzeleev, Artur R, Kretchmer, Joshua S, Miller, Thomas F, Gray, Harry B, Mayer, James M

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Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein von Kretchmer, Joshua S., Boekelheide, Nicholas, Warren, Jeffrey J., Winkler, Jay R., Gray, Harry B., Miller, Thomas F.

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Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory von Wang, Yi-Siang, Zhong Manis, James X., Rohan, Matthew C., Orlando, Thomas M., Kretchmer, Joshua S.

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O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level von West, Aaron C, Kretchmer, Joshua S, Sellner, Bernhard, Park, Kyoyeon, Hase, William L, Lischka, Hans, Windus, Theresa L

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The Fate of Atomic Spin in Atomic Scattering off Surfaces von Kretchmer, Joshua S, Chan, Garnet Kin-Lic

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Solvent and A‑Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films von Hidalgo, Juanita, An, Yu, Yehorova, Dariia, Li, Ruipeng, Breternitz, Joachim, Perini, Carlo A.R., Hoell, Armin, Boix, Pablo P., Schorr, Susan, Kretchmer, Joshua S., Correa-Baena, Juan-Pablo

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Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver von Zheng, Bo-Xiao, Kretchmer, Joshua S., Shi, Hao, Zhang, Shiwei, Chan, Garnet Kin-Lic

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A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems von Yehorova, Dariia, Kretchmer, Joshua S

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Direct simulation of proton-coupled electron transfer across multiple regimes von Kretchmer, Joshua S., Miller, III, Thomas F.

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A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems von Yehorova, Dariia, Kretchmer, Joshua S

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Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver von Zheng, Bo-Xiao, Kretchmer, Joshua S., Shi, Hao, Zhang, Shiwei, Chan, Garnet Kin-Lic

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O( 3 P) + C 2 H 4 Potential Energy Surface: Study at the Multireference Level von West, Aaron C., Kretchmer, Joshua S., Sellner, Bernhard, Park, Kyoyeon, Hase, William L., Lischka, Hans, Windus, Theresa L.

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The fate of atomic spin in atomic scattering off surfaces von Kretchmer, Joshua S, Chan, Garnet Kin-Lic

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