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Currently displaying 1 - 15 of 15 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)

102813

(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

2225

(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

214111

(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

21408

(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)

5561

(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)

Ion-Exchange-Mediated Pre-Association Gates Interfacial PCET

NB Lewis, J Kelly, JG Gardner, NK Razdan, S Ardo, T Markland, Y Surendranath

(2025)

(doi: 10.26434/chemrxiv-2024-8vb2n-v3)

Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach.

KA Jung, J Kelly, TE Markland

J Chem Phys

(2023)

159

014109

(doi: 10.1063/5.0156136)

Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach

KA Jung, J Kelly, TE Markland

(2023)

Room temperature single-photon superfluorescence from a single epitaxial cuboid nano-heterostructure

JP Philbin, J Kelly, L Peng, I Coropceanu, A Hazarika, DV Talapin, E Rabani, X Ma, P Narang

(2021)

Rotaxane Probes for the Detection of Hydrogen Peroxide by 129 Xe HyperCEST NMR Spectroscopy.

SH Klass, AE Truxal, TA Fiala, J Kelly, D Nguyen, JA Finbloom, DE Wemmer, A Pines, MB Francis

Angewandte Chemie (International ed. in English)

(2019)

9948

(doi: 10.1002/anie.201903045)

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