Yusuf Hamied Department of Chemistry

Dr Aaron Kelly

Assistant Research Professor

Publications

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.
LLE Cigrang, BFE Curchod, RA Ingle, A Kelly, JR Mannouch, D Accomasso, A Alijah, M Barbatti, W Chebbi, N Došlić, EC Eklund, S Fernandez-Alberti, A Freibert, L González, G Granucci, FJ Hernández, J Hernández-Rodríguez, A Jain, J Janoš, I Kassal, A Kirrander, Z Lan, HR Larsson, D Lauvergnat, B Le Dé, Y Lee, NT Maitra, SK Min, D Peláez, D Picconi, Z Qiu, U Raucci, P Robertson, E Sangiogo Gil, M Sapunar, P Schürger, P Sinnott, S Tretiak, A Tikku, P Vindel-Zandbergen, GA Worth, F Agostini, S Gómez, LM Ibele, A Prlj
The Journal of Physical Chemistry A
(2025)
129
(doi: 10.1021/acs.jpca.5c02171)
Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.
JR Mannouch, A Kelly
The Journal of Physical Chemistry Letters
(2024)
15
(doi: 10.1021/acs.jpclett.4c02418)
Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations Using the Mapping Approach to Surface Hopping
JR Mannouch, A Kelly
J Phys Chem Lett
(2024)
15
(doi: 10.1021/acs.jpclett.4c00535)
A MASH simulation of the photoexcited dynamics of cyclobutanone.
JE Lawrence, IM Ansari, JR Mannouch, MA Manae, K Asnaashari, A Kelly, JO Richardson
The Journal of Chemical Physics
(2024)
160
(doi: 10.1063/5.0203695)
Revealing ultrafast phonon mediated inter-valley scattering through transient absorption and high harmonic spectroscopies
K Lively, SA Sato, G Albareda, A Rubio, A Kelly
Physical Review Research
(2024)
6
(doi: 10.1103/physrevresearch.6.013069)
Quasiclassical approaches to the generalized quantum master equation.
G Amati, MAC Saller, A Kelly, JO Richardson
J Chem Phys
(2022)
157
(doi: 10.1063/5.0124028)
Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics
G Albareda, K Lively, SA Sato, A Kelly, A Rubio
Journal of Chemical Theory and Computation
(2021)
17
(doi: 10.1021/acs.jctc.1c00772)
Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics.
MAC Saller, A Kelly, E Geva
J Phys Chem Lett
(2021)
12
(doi: 10.1021/acs.jpclett.1c00158)
Simulating Vibronic Spectra without Born–Oppenheimer Surfaces
K Lively, G Albareda, SA Sato, A Kelly, A Rubio
J Phys Chem Lett
(2021)
12
(doi: 10.1021/acs.jpclett.1c00073)
Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics.
X Gao, MAC Saller, Y Liu, A Kelly, JO Richardson, E Geva
J Chem Theory Comput
(2020)
16
(doi: 10.1021/acs.jctc.9b01267)

Research Interest Group

Email address

ak2812@cam.ac.uk
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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