Thomas E. Markland
Affiliations: | 2011- | Chemistry | Stanford University, Palo Alto, CA |
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Parents
Sign in to add mentor| David E. Manolopoulos | grad student | 2006-2009 | Oxford |
| Bruce J. Berne | post-doc | 2009-2011 | Columbia |
Children
Sign in to add trainee| William Clayton Pfalzgraff | grad student | ||
| Andrés Montoya-Castillo | post-doc | Stanford | |
| Tobias Morawietz | post-doc | ||
| Yuezhi Mao | post-doc | 2018- | Stanford |
| Aaron Kelly | post-doc | 2011-2015 | Stanford |
| Lu Wang | post-doc | 2012-2015 | Stanford |
| Ondrej Marsalek | post-doc | 2014-2017 | Stanford |
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Publications
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| Zheng C, Mao Y, Markland TE, et al. (2025) Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments. Journal of the American Chemical Society |
| Sabanés Zariquiey F, Galvelis R, Gallicchio E, et al. (2024) Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of Chemical Information and Modeling. 64: 1481-1485 |
| Zariquiey FS, Galvelis R, Gallicchio E, et al. (2024) Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials. Arxiv |
| Eastman P, Galvelis R, Peláez RP, et al. (2023) OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The Journal of Physical Chemistry. B |
| Eastman P, Galvelis R, Peláez RP, et al. (2023) OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. Arxiv |
| Atsango AO, Morawietz T, Marsalek O, et al. (2023) Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations. The Journal of Chemical Physics. 159 |
| Chen MS, Mao Y, Snider A, et al. (2023) Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure. The Journal of Physical Chemistry Letters. 6610-6619 |
| Dominic AJ, Sayer T, Cao S, et al. (2023) Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations. Proceedings of the National Academy of Sciences of the United States of America. 120: e2221048120 |
| Montoya-Castillo A, Markland TE. (2023) A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics. The Journal of Chemical Physics. 158: 094112 |
| Atsango AO, Montoya-Castillo A, Markland TE. (2023) An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra. The Journal of Chemical Physics. 158: 074107 |