Personal profile
Research interests
The focus of our research is the use of molecular modeling tools to understand and predict the thermodynamic and transport properties of complex fluids, nanomaterials, and biological systems. These tools include atomistic and coarse-grained molecular dynamics and Monte Carlo simulations as well as molecular theory. Our work thus has application in a wide range of areas from skin health to achieving net zero through engineering new materials and solvents.
Biography
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Aug. |
2022 |
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Present |
Bicentennial Professor, Heriot-Watt University, Edinburgh UK | |
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Aug. |
2022 |
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Present |
Professor of Chemical and Biomolecular Engineering, Vanderbilt University | |
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Feb. |
2017 |
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Aug. 2022 |
Cornelius Vanderbilt Professor of Engineering, Vanderbilt University | |
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May |
2011 |
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Aug. 2022 |
Professor, Dept. of Chemical & Biomolecular Engineering, Vanderbilt University | |
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May |
2011 |
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Aug. 2022 |
Professor, Dept. of Chemistry, Vanderbilt University | |
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Jan. |
2017 |
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June |
2020 |
Associate Dean of the Graduate School and founding director, Office of Postdoctoral Affairs, Vanderbilt University |
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Aug. |
2016 |
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June |
2020 |
Founding director, Academic Pathways Program, Vanderbilt University |
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June |
2008 |
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May |
2011 |
Associate Professor, Dept. of Chemistry, Vanderbilt University |
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Sept. |
2007 |
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Aug. |
2011 |
Associate Professor, Dept. of Chemical & Biomolecular Engineering, Vanderbilt University |
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Aug. |
2004 |
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Aug. |
2007 |
Assistant Professor, Dept. of Chemical Engineering, Vanderbilt University |
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Aug. |
2004 |
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Aug. |
2006 |
Adjunct Assistant Professor, Department of Chemical Engineering, Colorado School of Mines, Golden, CO |
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Jan. |
2002 |
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July |
2004 |
Assistant Professor, Department of Chemical Engineering, Colorado School of Mines, Golden, CO |
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy
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Collaborations and top research areas from the last five years
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msibi: Multistate Iterative Boltzmann Inversion
Jones, C., Almarashi, M., Albooyeh, M., Jankowski, E. & McCabe, C., 19 Mar 2026, In: The Journal of Open Source Software. 11, 119Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Downloads (Pure) -
Multiscale simulation of stratum corneum lipid mixtures: effects of ceramide headgroups on structural organization and hydrogen bonding networks
Frame, C. O., Iacovella, C. R., Moore, D. J., Bunge, A. L. & McCabe, C., 20 Feb 2026, In: International Journal of Pharmaceutics. 691, 126573.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Downloads (Pure) -
Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F – along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries
Bahena-Méndez, C. E., Saint-Martin, H., McCabe, C., Guevara-Vela, J. M. & Rocha-Rinza, T., 31 Mar 2026, In: ACS Omega. 11, 12, p. 18970-18986 17 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Reflections on a Decade as Editor-in-Chief
McCabe, C., Aug 2026, In: Fluid Phase Equilibria. 607, 114724.Research output: Contribution to journal › Editorial
Open Access -
Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF)
Craven, N. C., Singh, R., Quach, C. D., Gilmer, J. B., Crawford, B., Marin-Rimoldi, E., Smith, R., DeFever, R., Dyukov, M. S., Fothergill, J. W., Jones, C., Moore, T. C., Butler, B. L., Anderson, J. A., Iacovella, C. R., Jankowski, E., Maginn, E. J., Potoff, J. J., Glotzer, S. C. & Cummings, P. T. & 2 others, , 12 Jun 2025, In: Journal of Chemical and Engineering Data. 70, 6, p. 2178-2199 22 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Link opens in a new tab Citations (Scopus)25 Downloads (Pure)
Prizes
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Fellow, American Association for the Advancement of Science
McCabe, C. (Recipient), 2019
Prize: Election to learned society
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Fellow, American Institute of Chemical Engineers
McCabe, C. (Recipient), 2019
Prize: Election to learned society
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Fellow, American Institute of Medical and Biological Engineering
McCabe, C. (Recipient), 2023
Prize: Election to learned society
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CECAM Flagship Workshop FAIR and TRUE Data Processing for Soft Matter Simulations
McCabe, C. (Organiser)
2023Activity: Participating in or organising an event › Participation in workshop, seminar, course
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Molecular Physics (Journal)
McCabe, C. (Editorial board member)
2023Activity: Publication peer-review and editorial work › Editorial activity
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Chemical Thermodynamics and Thermal Analysis (Journal)
McCabe, C. (Editorial board member)
2021Activity: Publication peer-review and editorial work › Editorial activity
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Fluid Phase Equilibria (Journal)
McCabe, C. (Editor)
2015Activity: Publication peer-review and editorial work › Editorial activity