Yusuf Hamied Department of Chemistry

Dr Joseph Kelly

Research Associate

Publications

Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
NI Hausman, J Kelly, MS Chen, F Hu, A Lee, A Montoya-Castillo, GS Schlau-Cohen, TE Markland
(2026)
Ion-exchange-mediated pre-association gates interfacial PCET
NB Lewis, J Kelly, JG Gardner, NK Razdan, S Ardo, TE Markland, Y Surendranath
Chem
(2026)
12
(doi: 10.1016/j.chempr.2025.102813)
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martinez
The journal of physical chemistry. A
(2026)
130
(doi: 10.1021/acs.jpca.5c08113)
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches.
AZ Lieberherr, J Kelly, JE Runeson, TE Markland, DE Manolopoulos
Journal of Chemical Physics
(2025)
163
(doi: 10.1063/5.0299204)
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martínez
(2025)
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
AZ Lieberherr, J Kelly, JE Runeson, TE Markland, DE Manolopoulos
(2025)
Proton-Transfer Kinetics at Liquid-Liquid Interfaces.
N D'Antona, J Kelly, N Barnard, S Ardo, Y Wang, Y Surendranath, TE Markland, PA Kempler, SW Boettcher
Journal of the American Chemical Society
(2025)
147
(doi: 10.1021/jacs.4c18349)
Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations
J Kelly, F Hu, A Damiani, MS Chen, A Snider, M Son, A Lee, P Gupta, A Montoya-Castillo, TJ Zuehlsdorff, GS Schlau-Cohen, CM Isborn, TE Markland
The journal of physical chemistry letters
(2025)
16
(doi: 10.1021/acs.jpclett.5c00911)
Proton-transfer kinetics at liquid-liquid interfaces
N D'Antona, J Kelly, N Barnard, S Ardo, Y Wang, Y Surendranath, T Markland, P Kempler, S Boettcher
(2025)
(doi: 10.26434/chemrxiv-2024-sxzbn-v2)
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
J Kelly, F Hu, A Damiani, MS Chen, A Snider, M Son, A Lee, P Gupta, A Montoya-Castillo, TJ Zuehlsdorff, GS Schlau-Cohen, CM Isborn, TE Markland
(2025)

Research Group

Email address

jek77@cam.ac.uk

College

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