Publications

Y. Wang, J. Z. Manis, M. Rohan, T. Orlando, and J. S. Kretchmer. “Modeling intermolecular Coulombic decay with non-Hermitian real-time time-dependent density functional theory”, J. Chem. Phys. Lett. 15, 30, 7806-7813 (2024).

J. Hidalgo, Y. An, D. Yehorova, R. Li, J. Breternitz, C. A. R. Perini, A. Hoell, P. P. Boix, S. Schorr, J. S. Kretchmer*, and J.-P. Correa-Baena*, “Solvent and A-site cation control preferred crystallographic orientation in bromine-based perovskite thin films”, Chem. Mater. 35, 11, 4181-4191 (2023). (*Corresponding authors)

D. Yehorova and J. S. Kretchmer, “A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems”, J. Chem. Phys. 158, 131102 (2023).

Y. Hong and J. S. Kretchmer, “Interfacial thermal transport between graphene and diamane”, J. Chem. Phys. 16, 164703 (2022). (Editor’s Pick)


Work Prior to GA Tech:


T. E. Reinhard, U. Mordovina, C. Hubig, J. S. Kretchmer, U. Schollwöck, H. Appel, M. A. Sentef, and A. Rubio, “Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model”, J. Chem. Theory Comput. 15, 2221, (2019).

J. S. Kretchmer and G. K.-L. Chan, “The fate of atomic spin in atomic scattering off surfaces”, J. Phys. Chem. Lett. 9, 2863 (2018).

J. S. Kretchmer, N. Boekelheide, J. J. Warren, J. R. Winkler, H. B. Gray, and T. F. Miller III, “Fluctuating hydrogen-bond networks govern anomalous electron transfer kinetics in a blue copper protein”, PNAS 115, 6129 (2018).

J. S. Kretchmer and G. K.-L. Chan, “A real-time extension of density matrix embedding theory for nonequilibrium electron dynamics”, J. Chem. Phys 148, 054108 (2018).

B.-X. Zheng, J. S. Kretchmer, H. Shi, S. Zhang, and G. K.-L. Chan, “Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver”, Phys Rev. B 95, 045103 (2017).

J. S. Kretchmer and T. F. Miller III, “Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects”, Faraday Discuss. 195, 191 (2016).

J. S. Kretchmer and T. F. Miller III, “Tipping the balance between concerted versus sequential proton-coupled electron transfer”, Inorg. Chem. 55, 3 (2016). (Featured Cover)

J. S. Kretchmer and T. F. Miller III, “Direct simulation of proton-coupled electron transfer across multiple regimes”, J. Chem. Phys. 138, 134109 (2013).

J. J. Warren, A. R. Menzeleev, J. S. Kretchmer, T. F. Miller III, H. B. Gray, and J. M. Mayer, “Long range proton-coupled electron transfer reactions of bis(imidazole) iron tetraphenylporphyrins linked to benzoates”, J. Phys. Chem. Lett 4, 519 (2013).

A. C. West, J. S. Kretchmer, B. Sellner, K. Park, W. L. Hase, H. Lischka, and T. L Windus, “O(3P)+C2H4 potential energy surface: Study at the multireference level”, J. Phys. Chem. A 113, 12663 (2009).