Thomas E. Markland

6.5k total citations · 4 hit papers
63 papers, 4.0k citations indexed

About

Thomas E. Markland is a scholar working on Atomic and Molecular Physics, and Optics, Spectroscopy and Molecular Biology. According to data from OpenAlex, Thomas E. Markland has authored 63 papers receiving a total of 4.0k indexed citations (citations by other indexed papers that have themselves been cited), including 45 papers in Atomic and Molecular Physics, and Optics, 23 papers in Spectroscopy and 13 papers in Molecular Biology. Recurrent topics in Thomas E. Markland's work include Spectroscopy and Quantum Chemical Studies (40 papers), Quantum, superfluid, helium dynamics (20 papers) and Advanced Chemical Physics Studies (16 papers). Thomas E. Markland is often cited by papers focused on Spectroscopy and Quantum Chemical Studies (40 papers), Quantum, superfluid, helium dynamics (20 papers) and Advanced Chemical Physics Studies (16 papers). Thomas E. Markland collaborates with scholars based in United States, United Kingdom and Czechia. Thomas E. Markland's co-authors include David E. Manolopoulos, Michele Ceriotti, Ondřej Maršálek, Scott Habershon, Thomas F. Miller, B. J. Berne, David R. Reichman, Miguel A. Morales, Ross H. McKenzie and Peter G. Kusalik and has published in prestigious journals such as Chemical Reviews, Proceedings of the National Academy of Sciences and Journal of the American Chemical Society.

In The Last Decade

Thomas E. Markland

62 papers receiving 4.0k citations

Hit Papers

align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

2013 517 citations David E. Manolopoulos, Thomas E. Markland et al. profile →
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

2016 485 citations Thomas E. Markland et al. profile →
Nuclear quantum effects enter the mainstream

2018 320 citations Thomas E. Markland et al. profile →
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

2023 104 citations Peter Eastman, Pavan Kumar Behara et al. Scientific Data profile →

Peers — A (Enhanced Table)

Peers by citation overlap · career bar shows stage (early→late) cites · hero ref

Name	h						Papers	Cites
Thomas E. Markland United States	33	2.7k	1.2k	822	518	428	63	4.0k
Bernd Hartke Germany	35	2.3k 0.8×	1.3k 1.1×	675 0.8×	312 0.6×	450 1.1×	113	3.8k
Robert M. Parrish United States	31	2.1k 0.8×	732 0.6×	903 1.1×	364 0.7×	819 1.9×	57	3.6k
Christoph R. Jacob Germany	38	2.5k 0.9×	1.4k 1.2×	856 1.0×	527 1.0×	659 1.5×	92	4.2k
Seiichiro Ten‐no Japan	32	3.4k 1.3×	951 0.8×	796 1.0×	342 0.7×	832 1.9×	104	4.2k
Alistair P. Rendell Australia	34	2.3k 0.9×	850 0.7×	933 1.1×	410 0.8×	511 1.2×	110	4.2k
Rodolphe Vuilleumier France	43	2.8k 1.0×	1.1k 1.0×	1.1k 1.4×	647 1.2×	805 1.9×	155	5.2k
Philipp Marquetand Austria	30	2.1k 0.8×	1.5k 1.3×	517 0.6×	760 1.5×	1.2k 2.7×	86	4.0k
Takashi Nagata Japan	33	1.8k 0.7×	532 0.5×	827 1.0×	370 0.7×	413 1.0×	138	2.9k
Filippo Lipparini Italy	34	2.8k 1.0×	643 0.6×	1.1k 1.3×	854 1.6×	979 2.3×	106	3.9k
Francesco A. Evangelista United States	32	2.6k 1.0×	670 0.6×	716 0.9×	235 0.5×	741 1.7×	81	3.7k

Countries citing papers authored by Thomas E. Markland

Since Specialization

Citations

This map shows the geographic impact of Thomas E. Markland's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Thomas E. Markland with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Thomas E. Markland more than expected).

Fields of papers citing papers by Thomas E. Markland

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Thomas E. Markland. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Thomas E. Markland. The network helps show where Thomas E. Markland may publish in the future.

Co-authorship network of co-authors of Thomas E. Markland

This figure shows the co-authorship network connecting the top 25 collaborators of Thomas E. Markland. A scholar is included among the top collaborators of Thomas E. Markland based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Thomas E. Markland. Thomas E. Markland is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

Zheng, Chu, Yuezhi Mao, Thomas E. Markland, & Steven G. Boxer. (2025). Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments. Journal of the American Chemical Society. 147(7). 6227–6235. 4 indexed citations

Hu, Frank, Michael S. Chen, Minjung Son, et al.. (2025). Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. 16(22). 5561–5569. 2 indexed citations

Runeson, Johan E., et al.. (2025). Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches. The Journal of Chemical Physics. 163(21). 1 indexed citations

Gardner, James M., et al.. (2025). Ion-exchange-mediated pre-association gates interfacial PCET. Chem. 12(3). 102813–102813. 1 indexed citations

Eastman, Peter, Benjamin P. Pritchard, John D. Chodera, & Thomas E. Markland. (2024). Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning. Journal of Chemical Theory and Computation. 20(19). 8583–8593. 18 indexed citations

Galvelis, Raimondas, Alejandro Varela‐Rial, Stefan Doerr, et al.. (2023). NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. Journal of Chemical Information and Modeling. 63(18). 5701–5708. 49 indexed citations

Chen, Michael S., Yuezhi Mao, Andrés Montoya−Castillo, 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. 14(29). 6610–6619. 14 indexed citations

Morawietz, Tobias, 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(7). 11 indexed citations

Markland, Thomas E., et al.. (2023). Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach. The Journal of Chemical Physics. 159(1). 1 indexed citations

10.

Eastman, Peter, Pavan Kumar Behara, David Dotson, et al.. (2023). SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. Scientific Data. 10(1). 11–11. 104 indexed citations breakdown →

11.

Fried, Steven D.E., Chu Zheng, Yuezhi Mao, Thomas E. Markland, & Steven G. Boxer. (2022). Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls. The Journal of Physical Chemistry B. 126(31). 5876–5886. 9 indexed citations

12.

Zheng, Chu, Yuezhi Mao, Jacek Kozuch, et al.. (2022). A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site. Nature Chemistry. 14(8). 891–897. 57 indexed citations

13.

Chen, Michael S., et al.. (2021). A framework for automated structure elucidation from routine NMR spectra. Chemical Science. 12(46). 15329–15338. 37 indexed citations

14.

Hu, Yunfeng, et al.. (2021). Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics. Frontiers in Chemistry. 9. 624937–624937. 3 indexed citations

15.

Zuehlsdorff, Tim J., Andrés Montoya−Castillo, Joseph A. Napoli, Thomas E. Markland, & Christine M. Isborn. (2019). Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches. The Journal of Chemical Physics. 151(7). 74111–74111. 71 indexed citations

16.

Wang, Lu, Christine M. Isborn, & Thomas E. Markland. (2016). Simulating Nuclear and Electronic Quantum Effects in Enzymes. Methods in enzymology on CD-ROM/Methods in enzymology. 577. 389–418. 9 indexed citations

17.

Wang, Lu, Stephen D. Fried, Steven G. Boxer, & Thomas E. Markland. (2014). Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site. Proceedings of the National Academy of Sciences. 111(52). 18454–18459. 113 indexed citations

18.

Zeidler, Anita, Philip S. Salmon, Henry E. Fischer, et al.. (2012). Reply to Comment on "Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials". The University of Bath Online Publications Store (The University of Bath). 108(25). 259604. 4 indexed citations

19.

Hocky, Glen M., Thomas E. Markland, & David R. Reichman. (2012). Growing Point-to-Set Length Scale Correlates with Growing Relaxation Times in Model Supercooled Liquids. Physical Review Letters. 108(22). 225506–225506. 105 indexed citations

20.

Zeidler, Anita, Philip S. Salmon, Henry E. Fischer, et al.. (2011). Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials. Physical Review Letters. 107(14). 145501–145501. 46 indexed citations

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