个人简介

Ph.D., Sheffield University, UK, 1999

研究领域

Theoretical Chemistry Computational Structural Biochemistry Chemical Biology Biophysical Chemistry

Theoretical and Computational Chemistry at the Molecular and Nano Scales 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 molecular dynamics and Monte Carlo simulations as well as molecular theory.

近期论文

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Das, G., dos Ramos, M. C., McCabe, C. Accurately modeling benzene and alkylbenzenes using a group contribution based SAFT approach. Fluid Phase Equilibria. 2014, 362 (0): 242-251. Schindler, B. J., Mitchell, L. A., McCabe, C., Cummings, P. T., Levan, M. D. Adsorption of Chain Molecules in Slit-Shaped Pores: Development of a SAFT-FMT-DFT Approach. Journal of Physical Chemistry C. 2013, 117 (41): 21337-21350. Guo, S., Moore, T. C., Iacovella, C. R., Strickland, L. A., McCabe, C. Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry. Journal of Chemical Theory and Computation. 2013, 9 (11): 5116-5126. Morgado, P., Black, J., Lewis, J. B., Iacovella, C. R., McCabe, C., Martins, L. F. G., Filipe, E. J. M. Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane). Fluid Phase Equilibria. 2013, 358 (0): 161-165. Taylor, C. B., Payne, C. M., Himmel, M. E., Crowley, M. F., McCabe, C., Beckham, G. T. Binding Site Dynamics and Aromatic-Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases. Journal of Physical Chemistry B. 2013, 117 (17): 4924-4933. Hlushak, S. P., McCabe, C., Cummings, P. T. Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids. Journal of Chemical Physics. 2012, 137 (10): 104104. Lewis, J. B., Vilt, S. G., Rivera, J. L., Jennings, G. K., McCabe, C. Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study. Langmuir. 2012, 28 (40): 14218-14226. Booth, B. D., Martin, N. J., Buehler, E. A., McCabe, C., Jennings, G. K. Tribological characterization of gradient monolayer films from trichlorosilanes on silicon. Colloids and Surfaces A-Physicochemical and Engineering Aspects. 2012, 412: 57-63. Vilt, S. G., Caswell, C. J., Tuberquia, J. C., McCabe, C., Jennings, G. K. Effect of Roughness on the Microscale Friction of Hydrocarbon Films. Journal of Physical Chemistry C. 2012, 116 (41): 21795-21801. Gai, L. L., Maerzke, K., Cummings, P. T., McCabe, C. A Wang-Landau study of a lattice model for lipid bilayer self-assembly. Journal of Chemical Physics. 2012, 137 (14): 144901. Hadley, K. R., McCabe, C. A simulation study of the self-assembly of coarse-grained skin lipids. Soft Matter. 2012, 8 (17): 4802-4814. Taylor, C. B., Talib, M. F., McCabe, C., Bu, L. T., Adney, W. S., Himmel, M. E., Crowley, M. F., Beckham, G. T. Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-binding Module. Journal of Biological Chemistry. 2012, 287 (5): 3147-3155. Payne, C. M., Bomble, Y., Taylor, C. B., McCabe, C., Himmel, M. E., Crowley, M. F., Beckham, G. T. Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation. Journal of Biological Chemistry. 2011, 286 (47): 41028-41035. Morgado, P., Ben Lewis, J., Laginhas, C. M. C., Martins, L. F. G., McCabe, C., Blas, F. J., Filipe, E. J. M. Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants. Journal of Physical Chemistry B. 2011, 115 (50): 15013-15023. Booth, B. D., Vilt, S. G., Ben Lewis, J., Rivera, J. L., Buehler, E. A., McCabe, C., Jennings, G. K. Tribological Durability of Silane Monolayers on Silicon. Langmuir. 2011, 27 (10): 5909-5917. Morgado, P., Rodrigues, H., Blas, F. J., McCabe, C., Filipe, E. J. M. Perfluoroalkanes and perfluoroalkylalkane surfactants in solution: Partial molar volumes in n-octane and hetero-SAFT-VR modelling. Fluid Phase Equilibria. 2011, 306 (1): 76-81. Morgado, P., Laginhas, C. M. C., Ben Lewis, J., McCabe, C., Martins, L. F. G., Filipe, E. J. M. Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants. Journal of Physical Chemistry B. 2011, 115 (29): 9130-91369. Vilt, S. G., Martin, N., McCabe, C. Jennings G. K. Frictional performance of silica microspheres. Tribology International. 2011, 44 (2): 180-186. Redmill, P. S., McCabe, C. Molecular Dynamics Study of the Behavior of Selected Nanoscale Building Blocks in a Gel-Phase Lipid Bilayer. Journal of Physical Chemistry B. 2010, 114 (28): 9165-9172. McCabe, C., Peters, C. J. Special Issue: Ionic Liquids Preface. Fluid Phase Equilibria. 2010, 294 (1-2): VI-VI.