Clare McCabe

发表

Web- and Cloud-based Software Infrastructure for Materials Design

Peter T. Cummings, Ákos Lédeczi, János Sallai, 2014, ICCS.

Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion

Christopher R. Iacovella, Clare McCabe, Timothy C. Moore, 2015, FOMMS.

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006

Peter T. Cummings, Clare McCabe, Joseph T. Golab, 2007 .

Formalizing atom-typing and the dissemination of force fields with foyer

Peter T. Cummings, Christopher R. Iacovella, Clare McCabe, 2018, Computational Materials Science.

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006

Peter T. Cummings, Clare McCabe, Joseph T. Golab, 2007 .

A Hierarchical, Component Based Approach to Screening Properties of Soft Matter

Peter T. Cummings, Christopher R. Iacovella, Clare McCabe, 2015, FOMMS.

Coarse-grained molecular models of water: a review

Clare McCabe, C. McCabe, Kevin R Hadley, 2012, Molecular simulation.

On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties.

Clare McCabe, C. McCabe, Kevin R Hadley, 2010, The journal of physical chemistry. B.

Predicting the phase equilibria of petroleum fluids with the SAFT‐VR approach

Clare McCabe, Lixin Sun, Lixin Sun, 2007 .

Oscillatory Behavior of Double-Walled Nanotubes under Extension: A Simple Nanoscale Damped Spring

Peter T. Cummings, Clare McCabe, P. Cummings, 2003 .

Modeling the phase behavior, excess enthalpies and Henry's constants of the H2O + H2S binary mixture using the SAFT-VR+D approach

Clare McCabe, M. C. Ramos, C. McCabe, 2010 .

Application of Crossover Theory to the SAFT-VR Equation of State: SAFT-VRX for Pure Fluids

Clare McCabe, S. B. Kiselev, C. McCabe, 2004 .

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation.

Peter T. Cummings, Clare McCabe, Andrew Z. Summers, 2017, Langmuir : the ACS journal of surfaces and colloids.

Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods.

Clare McCabe, Peter T Cummings, Lili Gai, 2013, The Journal of chemical physics.

A study of mechanical shear bands in liquids at high pressure

Clare McCabe, Scott Bair, S. Bair, 2004 .

Examining the Adsorption (Vapor-Liquid Equilibria) of Short-Chain Hydrocarbons in Low-Density Polyethylene with the SAFT-VR Approach

Clare McCabe, George Jackson, Amparo Galindo, 2001 .

Molecular simulation evidence for processive motion of Trichoderma reesei Cel7A during cellulose depolymerization

Clare McCabe, Michael E. Himmel, Xiongce Zhao, 2008 .

SAFT-VR modelling of the phase equilibrium of long-chain n-alkanes

Clare McCabe, George Jackson, G. Jackson, 1999 .

Frictional dynamics of alkylsilane monolayers on SiO2: effect of 1-n-butyl-3-methylimidazolium nitrate as a lubricant.

Clare McCabe, C. McCabe, G. K. Jennings, 2009, Langmuir : the ACS journal of surfaces and colloids.

Frictional properties of mixed fluorocarbon/hydrocarbon silane monolayers: a simulation study.

Clare McCabe, Steven G. Vilt, C. McCabe, 2012, Langmuir : the ACS journal of surfaces and colloids.

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

Michael D. Frenkel, Vladimir Diky, Kenneth N. Marsh, 2013 .

Developing a predictive group-contribution-based SAFT-VR equation of state

Clare McCabe, M. C. Ramos, C. McCabe, 2009 .

Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes.

Clare McCabe, Alberto Striolo, Peter T Cummings, 2006, The journal of physical chemistry. B.

Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation*

Clare McCabe, Christina M. Payne, Gregg T Beckham, 2011, The Journal of Biological Chemistry.

Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry.

Clare McCabe, Timothy C Moore, T. C. Moore, 2013, Journal of chemical theory and computation.

Modelling the phase behaviour and excess properties of alkane + perfluoroalkane binary mixtures with the SAFT-VR approach

Clare McCabe, C. McCabe, E. Filipe, 2005 .

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion.

Clare McCabe, Timothy C Moore, T. C. Moore, 2014, The Journal of chemical physics.

Comparison of nonequilibrium molecular dynamics with experimental measurements in the nonlinear shear-thinning regime.

Clare McCabe, Peter T Cummings, Scott Bair, 2002, Physical review letters.

Surface and Frictional Properties of Two-Component Alkylsilane Monolayers and Hydroxyl-Terminated Monolayers on Silicon

Clare McCabe, G. Kane Jennings, Steven G. Vilt, 2009 .

Chapter 8:SAFT Associating Fluids and Fluid Mixtures

Clare McCabe, Amparo Galindo, A. Galindo, 2010 .

Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities.

Clare McCabe, Christoph Klein, Christopher R Iacovella, 2017, The journal of physical chemistry. B.

Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study.

Clare McCabe, Peter T Cummings, Andrew Z. Summers, 2016, Langmuir : the ACS journal of surfaces and colloids.

Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces.

Clare McCabe, Peter T Cummings, C. Iacovella, 2015, Langmuir : the ACS journal of surfaces and colloids.