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Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection., , , , , and . CoRR, (2020)Linear optical response of current-carrying molecular junction: A nonequilibrium Green's function-time-dependent density functional theory approach, and . JOURNAL OF CHEMICAL PHYSICS, (March 2008)Modeling excited-state molecular dynamics beyond the Born-Oppenheimer regime., , and . Nat. Comput. Sci., 2 (11): 689-692 (2022)Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites, , , , , , , , , and 1 other author(s). The Journal of Physical Chemistry Letters, (December 2018)Light-activated photocurrent degradation and self-healing in perovskite solar cells, , , , , , , , , and 4 other author(s). Nature Communication, (2016)Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite, , , , , , , , , and . Nature Communications, 9 (1): 2525-- (2018)Molecular Dynamics on Quantum Annealers., , , , , , , and . CoRR, (2021)Density of States Broadening in CH3NH3PbI3 Hybrid Perovskites Understood from ab Initio Molecular Dynamics Simulations, , , , , , , , , and . ACS Energy Letters, 3 (4): 787--793 (March 2018)Stable Light-Emitting Diodes Using Phase-Pure Ruddlesden–Popper Layered Perovskites, , , , , , , , , and 8 other author(s). Advanced Materials, 30 (6): n/a--n/a (2018)Automated discovery of a robust interatomic potential for aluminum., , , , , , , , , and 1 other author(s). CoRR, (2020)