Thomas E Markland

33PUBLICATIONS
63CO-AUTHORS
Theoretical quantum chemistrySemi- and unsupervised learningPhotochemistryReaction kinetics and dynamicsChemical thermodynamics and energetics
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Publications (33)

|Jun 09, 2026
Pushing the Limits of One-Dimensional NMR Spectroscopy for Automated Structure Elucidation Using Artificial Intelligence.

|Jun 05, 2026
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations.

|Apr 01, 2026
Efficient simulation of optical spectra via machine learning and physical decomposition of environmental effects.

Andrew Snider, Michael S Chen, Thomas E Markland

|Dec 02, 2025
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches.

Annina Z Lieberherr, Joseph Kelly, Johan E Runeson

|Jun 11, 2025
Proton-Transfer Kinetics at Liquid-Liquid Interfaces.

Nick D'Antona, Joseph Kelly, Nadia Barnard

|Feb 10, 2025
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments.

Chu Zheng, Yuezhi Mao, Thomas E Markland

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Frequent Collaborators

5 joint publications

Michael S Chen

5 joint publications

Peter Eastman

4 joint publications

Tobias Morawietz

4 joint publications

Ondrej Marsalek