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Your search keyword '"Mills, Alexis"' showing total 13 results
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13 results on '"Mills, Alexis"'

1. Deciphering Charge Transfer Processes in Transition Metal Complexes from the Perspective of Ultrafast Electronic and Nuclear Motions

Author

Mara, Michael W., primary, Weingartz, Nicholas P., additional, Leshchev, Denis, additional, Hsu, Darren, additional, Valentine, Andrew, additional, Mills, Alexis, additional, Roy, Subhangi, additional, Chakraborty, Arnab, additional, Kim, Pyosang, additional, Biasin, Elisa, additional, Haldrup, Kristoffer, additional, Kirschner, Matthew S., additional, Rimmerman, Dolev, additional, Chollet, Matthieu, additional, Glownia, James M., additional, van Driel, Timothy B., additional, Castellano, Felix N., additional, Li, Xiaosong, additional, and Chen, Lin X., additional

Published
2024
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3. Revealing Excited‐State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time

Author

Leshchev, Denis, primary, J. S. Valentine, Andrew, additional, Kim, Pyosang, additional, Mills, Alexis W., additional, Roy, Subhangi, additional, Chakraborty, Arnab, additional, Biasin, Elisa, additional, Haldrup, Kristoffer, additional, Hsu, Darren J., additional, Kirschner, Matthew S., additional, Rimmerman, Dolev, additional, Chollet, Matthieu, additional, Glownia, J. Michael, additional, van Driel, Tim B., additional, Castellano, Felix N., additional, Li, Xiaosong, additional, and Chen, Lin X., additional

Published
2023
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7. Resolving the ultrafast intersystem crossing in a bimetallic platinum complex.

Author

Valentine, Andrew J. S., Radler, Joseph J., Mills, Alexis, Kim, Pyosang, Castellano, Felix N., Chen, Lin X., and Li, Xiaosong

Subjects
PERTURBATION theory, PLATINUM, MOLECULAR dynamics, PHOTOEXCITATION
Abstract

Bimetallic platinum complexes have interesting luminescent properties and feature long-lasting vibrational coherence and ultrafast intersystem crossing (ISC) after photoexcitation. Ultrafast triplet formation is driven by very strong spin-orbit coupling in these platinum (II) systems, where relativistic theoretical approaches beyond first-order perturbation theory are desirable. Using a fully variational relativistic theoretical method recently developed by the authors, we investigate the origins of ultrafast ISC in the [Pt(ppy) (μ-tBu2pz)]2 complex (ppy = phenylpyridine, pz = pyrazolate). Spin-orbit coupling values, evaluated along a Born-Oppenheimer molecular dynamics trajectory, are used to propagate electronic populations in time. Using this technique, we estimate ultrafast ISC rates of 15–134 fs in this species for the possible ISC pathways into the three low-lying triplet states. [ABSTRACT FROM AUTHOR]

Published
2019
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