Thomas E. Markland

Stanford University — United States

Physics and Astronomy · Physical Sciences

39h-index6.4kcitations129works6.72yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(69), Quantum, superfluid, helium dynamics(27), Advanced Chemical Physics Studies(24), Protein Structure and Dynamics(20), Machine Learning in Materials Science(18)

Publications129 total

BPS2026 – Electrostatic insights into X-H···π interactions (X = C, N, O, S) through the vibrational Stark effect
Biophysical Journal·2026
Simulating electronic spectroscopy and interfacial processes in condensed-phase systems
Stanford Digital Repository·2026Open Access
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
arXiv (Cornell University)·2026Open Access
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
ArXiv.org·2026Open Access
Efficient Simulation of Optical Spectra via Machine Learning and Physical Decomposition of Environmental Effects
2026Open Access
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
ArXiv.org·2025Open Access
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
arXiv (Cornell University)·2025Open Access
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches
The Journal of Chemical Physics·2025· 1 citedOpen Access
Ion-exchange-mediated pre-association gates interfacial PCET
Chem·2025· 1 cited
Proton-Transfer Kinetics at Liquid–Liquid Interfaces
Journal of the American Chemical Society·2025· 2 citedOpen Access
Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations
The Journal of Physical Chemistry Letters·2025· 4 citedOpen Access
Proton-transfer kinetics at liquid-liquid interfaces
2025Open Access
Ion-Exchange-Mediated Pre-Association Gates Interfacial PCET
2025Open Access
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments
Journal of the American Chemical Society·2025· 8 citedOpen Access
Applying deep learning methods to develop new models of molecular charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase
2025Open Access
Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments
2024Open Access
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning
ACS Central Science·2024· 24 citedOpen Access
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
Journal of Chemical Theory and Computation·2024· 25 citedOpen Access
Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
arXiv (Cornell University)·2024· 3 citedOpen Access
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
arXiv (Cornell University)·2024· 1 citedOpen Access
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Frequent Co-authors

David E. Manolopoulos(7), Ondřej Maršálek(7), Michele Ceriotti(6), Peter Eastman(6), Raimondas Galvelis(6), John D. Chodera(6), Gianni De Fabritiis(6), David R. Reichman(5), B. J. Berne(5), Andrés Montoya−Castillo(5), Joseph A. Napoli(5), Michael S. Chen(5), Lu Wang(4), Yuezhi Mao(4), Raúl P. Peláez(3), Emilio Gallicchio(3), Frank Hu(3), Joseph A. Morrone(3), Tim J. Zuehlsdorff(3), Christine M. Isborn(3)