Publications of A. Kelly

Cigrang, L. L. E.; Curchod, B. F. E.; Ingle, R. A.; Kelly, A.; Mannouch, J.; Accomasso, D.; Alijah, A.; Barbatti, M.; Chebbi, W.; lić, N. D. et al.; Eklund, E. C.; Fernandez-Alberti, S.; Freibert, A.; González, L.; Granucci, G.; Hernández, F. J.; Hernández-Rodríguez, J.; Jain, A.; Janoš, J.; Kassal, I.; Kirrander, A.; Lan, Z.; Larsson, H. R.; Lauvergnat, D.; Le Dé, B.; Lee, Y.; Maitra, N. T.; Min, S. K.; Peláez, D.; Picconi, D.; Qiu, Z.; Raucci, U.; Robertson, P.; Gil, E. S.; Sapunar, M.; Schürger, P.; Sinnott, P.; Tretiak, S.; Tikku, A.; Vindel-Zandbergen, P.; Worth, G. A.; Agostini, F.; Gómez, S.; Ibele, L. M.; Prlj, A.: Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics. The Journal of Physical Chemistry A (2025)

Mannouch, J.; Kelly, A.: Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations. The Journal of Physical Chemistry Letters 15 (46), pp. 11687 - 11695 (2024)

Mannouch, J.; Kelly, A.: Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping. The Journal of Physical Chemistry Letters 15 (22), pp. 5814 - 5823 (2024)

Lawrence, J. E.; Ansari, I. M.; Mannouch, J.; Manae, M. A.; Asnaashari, K.; Kelly, A.; Richardson, J. O.: A MASH simulation of the photoexcited dynamics of cyclobutanone. The Journal of Chemical Physics 160 (17), 174306 (2024)

Lively, K.; Sato, S.; Albareda Piquer, G.; Rubio, A.; Kelly, A.: Revealing ultrafast phonon mediated inter-valley scattering through transient absorption and high harmonic spectroscopies. Physical Review Research 6 (1), 013069 (2024)

Amati, G.; Saller, M. A. C.; Kelly, A.; Richardson, J. O.: Quasiclassical approaches to the generalized quantum master equation. The Journal of Chemical Physics 157 (23), 234103 (2022)

Albareda Piquer, G.; Lively, K.; Sato, S.; Kelly, A.; Rubio, A.: Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics. Journal of Chemical Theory and Computation 17 (12), pp. 7321 - 7340 (2021)

Lively, K.; Albareda Piquer, G.; Sato, S.; Kelly, A.; Rubio, A.: Simulating Vibronic Spectra without Born–Oppenheimer Surfaces. The Journal of Physical Chemistry Letters 12 (12), pp. 3074 - 3081 (2021)

Saller, M. A. C.; Kelly, A.; Geva, E.: Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics. The Journal of Physical Chemistry Letters 12 (12), pp. 3163 - 3170 (2021)

Hoffmann, N.; Schäfer, C.; Säkkinen, N.; Rubio, A.; Appel, H.; Kelly, A.: Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference. The Journal of Chemical Physics 151 (24), 244113 (2019)

Hoffmann, N.; Schäfer, C.; Rubio, A.; Kelly, A.; Appel, H.: Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics. Physical Review A 99 (6), 063819 (2019)

Albareda Piquer, G.; Kelly, A.; Rubio, A.: Nonadiabatic quantum dynamics without potential energy surfaces. Physical Review Materials 3 (2), 023803 (2019)

Kelly, A.; Montoya-Castillo, A.; Wang, L.; Markland, T. E.: Generalized quantum master equations in and out of equilibrium: When can one win? The Journal of Chemical Physics 144 (18), 184105 (2016)