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List of works by Clare McCabe

A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS.

scientific article published on 26 August 2016

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

A SAFT-VR+DE equation of state based approach for the study of mixed dipolar solvent electrolytes

A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles

scientific article published on 18 April 2019

A Wang-Landau study of a lattice model for lipid bilayer self-assembly.

scientific article published in October 2012

A coarse-grained model for amorphous and crystalline fatty acids

scientific article

A crossover SAFT-VR equation of state for pure fluids: preliminary results for light hydrocarbons

article

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water

scholarly article in Carbon, vol. 47 no. 12, October 2009

A simulation study of the self-assembly of coarse-grained skin lipids ⬇️

scientific article published on March 14, 2012

A structurally relevant coarse-grained model for cholesterol ⬇️

scientific article published on November 3, 2010

A study of mechanical shear bands in liquids at high pressure

Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes

scientific article published on 19 April 2007

Accurately modeling benzene and alkylbenzenes using a group contribution based SAFT approach

Adsorption of Chain Molecules in Slit-Shaped Pores: Development of a SAFT-FMT-DFT Approach

article

Aggregation of POSS monomers in liquid hexane: a molecular-simulation study

scientific article published on 5 October 2007

Anomalies in the Solubility of Alkanes in Near-Critical Water

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

Application of SAFT–VRX to binary phase behaviour: alkanes

Aqueous solutions: Bulk fluids and interfaces

Binding site dynamics and aromatic-carbohydrate interactions in processive and non-processive family 7 glycoside hydrolases

scientific article

Chapter 8. SAFT Associating Fluids and Fluid Mixtures

Characterizing the viscosity–temperature dependence of lubricants by molecular simulation

Coarse-Grained Molecular Models of Water: A Review

scientific article

Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution

scientific article published in September 2007

Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations

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

scientific article published on 18 January 2002

Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores

scientific article published in December 2013

Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers

scientific article published on 5 March 2018

Computational investigation of glycosylation effects on a family 1 carbohydrate-binding module

scientific article published on 6 December 2011

Concerning inconsistent equation of state formulations

Deposition and Wettability of [bmim][triflate] on Self-Assembled Monolayers

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

scientific article

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

Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion

scientific article published on 02 June 2016

Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model

scientific article published in June 2007

Discriminating between Correlations of Experimental Viscosity Data for Perfluorobutane Using Molecular Simulation

Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers

scientific article published in January 2018

Effect of Roughness on the Microscale Friction of Hydrocarbon Films

Effective Interactions between Polyhedral Oligomeric Sislesquioxanes Dissolved in Normal Hexadecane from Molecular Simulation

Energy Storage in Cellulase Linker Peptides?

article

Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: theory and simulation

scientific article published in October 2004

Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes

scientific article published in February 2006

Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics.

scientific article published in August 2015

Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure

scientific article published on 07 April 2020

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

article published in 2001

Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory

scientific article

Examining the frictional forces between mixed hydrophobic – hydrophilic alkylsilane monolayers

scientific article published on 01 June 2012

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

scientific article

Examining the rheology of 9-octylheptadecane to giga-pascal pressures

Extending the GC-SAFT-VR approach to associating functional groups: Alcohols, aldehydes, amines and carboxylic acids

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

scholarly article by Christoph Klein et al published September 2019 in Computational Materials Science

Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids

scientific article published on 01 September 2012

Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study

scientific article published on 25 September 2012

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

scientific article

Frictional performance of silica microspheres

Gibbs ensemble computer simulation and SAFT-VR theory of non-conformal square-well monomer–dimer mixtures

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

article

Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems.

scientific article published in November 2012

Influence of Single-Stranded DNA Coatings on the Interaction between Graphene Nanoflakes and Lipid Bilayers

scientific article published on 28 August 2019

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

scientific article published on 17 February 2016

Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

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

scientific article

Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers

scientific article published on August 2016

Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation.

scientific article published on 19 April 2019

Is xenon an “ennobled” alkane?

scholarly article by Eduardo J. M. Filipe et al published 2002 in Physical Chemistry Chemical Physics

John P O’Connell Festschrift in fluid phase equilibria

Layering Behavior and Axial Phase Equilibria of Pure Water and Water + Carbon Dioxide Inside Single Wall Carbon Nanotubes

Liquid mixtures of xenon with fluorinated species: xenon + sulfur hexafluoride

scientific article published on 21 April 2007

Liquid phase behavior of perfluoroalkylalkane surfactants

scientific article published on 28 February 2007

Liquid–vapour equilibrium of {xBF3 + (1 − x)n-butane} at 195.49 K

Measurement and prediction of high-pressure vapor–liquid equilibria for binary mixtures of carbon dioxide+n-octane, methanol, ethanol, and perfluorohexane

MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films

scientific article published on 02 March 2020

MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC

scientific article published in 2023

Modeling the phase behavior of H2S+n-alkane binary mixtures using the SAFT-VR+D approach.

scientific article published on 16 July 2008

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

Modeling the thermodynamic properties and phase behaviour of organic sulfur molecules with a group contribution based statistical associating fluid theory approach (GC-SAFT-VR)

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

Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective.

scientific article

Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces

scientific article published on 6 March 2015

Molecular dynamics study of the behavior of selected nanoscale building blocks in a gel-phase lipid bilayer

scientific article

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

article

Molecular simulations of liquid-liquid interfacial properties: water-n-alkane and water-methanol-n-alkane systems.

scientific article published on 16 January 2003

Multiple functions of aromatic-carbohydrate interactions in a processive cellulase examined with molecular simulation

scientific article

Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials

New procedures for articles reporting thermophysical properties

On the behavior of solutions of xenon in liquid n-alkanes: solubility of xenon in n-pentane and n-hexane

scientific article published on 10 November 2010

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

scientific article

On the liquid mixtures of xenon, alkanes and perfluorinated compounds

scholarly article by Clare McCabe et al published 2001 in Physical Chemistry Chemical Physics

On the prediction of ternary mixture phase behavior from the GC-SAFT-VR approach: 1-Pentanol+dibutyl ether+n-nonane

On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range

Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework

scientific article published in 2021

Operator splitting algorithm for isokinetic SLLOD molecular dynamics

scientific article published in March 2005

Organic-inorganic telechelic molecules: solution properties from simulations

scientific article published in September 2006

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

article

Perfluoroalkanes and perfluoroalkylalkane surfactants in solution: Partial molar volumes in n-octane and hetero-SAFT-VR modelling

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

scientific article published on 30 May 2017

Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state

scientific article published in August 2007

Phase behavior of dipolar fluids from a modified statistical associating fluid theory for potentials of variable range

scientific article published in September 2006

Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory

scientific article published on 01 February 2007

Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach

scientific article published in May 2005

Predicting the High-Pressure Phase Equilibria of Binary Mixtures of Perfluoro-n-alkanes +n-Alkanes Using the SAFT-VR Approach

article published in 1998

Predicting the High-Pressure Phase Equilibria of Methane +n-Hexane Using the SAFT-VR Approach

article published in 1998

Predicting the Newtonian viscosity of complex fluids from high strain rate molecular simulations

Predicting the Phase Behavior of Polymer Systems with the GC-SAFT-VR Approach

Predicting the phase behavior of fatty acid methyl esters and their mixtures using the GC-SAFT-VR approach

Predicting the phase behavior of fluorinated organic molecules using the GC-SAFT-VR equation of state

Predicting the phase behavior of nitrogen + n-alkanes for enhanced oil recovery from the SAFT-VR approach: examining the effect of the quadrupole moment

scientific article published in November 2006

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

Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study

scholarly article by RUI P. BONIFÁCIO et al published 10 August 2002 in Molecular Physics

Predicting the thermodynamic properties and dielectric behavior of electrolyte solutions using the SAFT-VR+DE equation of state

Predicting the thermodynamic properties of experimental mixed-solvent electrolyte systems using the SAFT-VR+DE equation of state

Prediction of n-Alkane Adsorption on Activated Carbon Using the SAFT–FMT–DFT Approach

article published in 2015

Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism

scientific article published in November 2006

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

Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo

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

scientific article

Solution Behavior of Perfluoroalkanes and Perfluoroalkylalkane Surfactants inn-Octane†

Square-well chain molecules: a semi-empirical equation of state and Monte Carlo simulation data

Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase

scientific article

Structural and thermodynamic properties of a multicomponent freely jointed hard sphere multi-Yukawa chain fluid

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

Systems involving hydrogenated and fluorinated chains: volumetric properties of perfluoroalkanes and perfluoroalkylalkane surfactants

scientific article

The O-glycosylated linker from the Trichoderma reesei Family 7 cellulase is a flexible, disordered protein

scientific article

The oscillatory damped behaviour of incommensurate double-walled carbon nanotubes

scientific article published on 23 December 2004

The thermodynamics of heteronuclear molecules formed from bonded square-well (BSW) segments using the SAFT-VR approach

Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane).

scientific article published in August 2005

Thermodynamic properties of freely-jointed hard-sphere multi-Yukawa chain fluids: theory and simulation

Thermodynamics of Liquid (Xenon + Methane) Mixtures

scholarly article by Lino M. B. Dias et al published June 2004 in Journal of Physical Chemistry

Thermodynamics of Liquid Mixtures of Xenon with Alkanes: (Xenon + Ethane) and (Xenon + Propane)

scholarly article by Eduardo J. M. Filipe et al published February 2000 in Journal of Physical Chemistry

Thermodynamics of Liquid Mixtures of Xenon with Alkanes: (Xenon +n-Butane) and (Xenon + Isobutane)

scholarly article by Eduardo J. M. Filipe et al published February 2000 in Journal of Physical Chemistry

Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006

Transient time correlation function calculation of the viscosity of a molecular fluid at low shear rates: a comparison of stress tensors

Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models

Tribological Durability of Silane Monolayers on Silicon

scientific article published on 22 April 2011

Tribological characterization of gradient monolayer films from trichlorosilanes on silicon

Tribology of monolayer films: comparison between n-alkanethiols on gold and n-alkyl trichlorosilanes on silicon

scientific article published in September 2009

Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation

scientific article published on 01 May 2015

Vapor pressure and liquid density of fluorinated alcohols: Experimental, simulation and GC-SAFT-VR predictions

Vapor pressure of perfluoroalkylalkanes: the role of the dipole.

scientific article published on 9 January 2015

Vapor-liquid equilibria for binary systems carbon dioxide + 1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane or 1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane at 303.15–323.15 K

Viscosity of liquid perfluoroalkanes and perfluoroalkylalkane surfactants.

scientific article

Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane+perfluorohexane)

Web- and Cloud-based Software Infrastructure for Materials Design

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