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Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations

Journal of physical chemistry. C, 2015-03, Vol.119 (9), p.4817-4826

2015

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Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4570-4579

2012

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The pair distribution function in the planar gas–liquid interface: Application to the calculation of the surface tension

The Journal of chemical physics, 2019-11, Vol.151 (20), p.204702-204702

2019

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Calculation of the surface tension from Monte Carlo simulations:Does the model impact on the finite-size effects?

The Journal of chemical physics, 2009-05, Vol.130 (18), p.184710-184710-13

2009

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Autohesion Mechanisms at Interfaces Between Random Copolymer Melts: Mesoscopic Simulations with Realistic Coarse-Grained Models

Chemphyschem, 2024-08, Vol.25 (16), p.e202400114

2024

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Surface tension of water and acid gases from Monte Carlo simulations

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154716-154716-16

2008

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Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6940-6951

2022

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Communication: Slab thickness dependence of the surface tension: toward a criterion of liquid sheets stability

The Journal of chemical physics, 2014-08, Vol.141 (8), p.081103-081103

2014

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Description of Ferrocenylalkylthiol SAMs on Gold by Molecular Dynamics Simulations

Langmuir, 2009-08, Vol.25 (16), p.9164-9172

2009

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Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model

The journal of physical chemistry. B, 2008-11, Vol.112 (44), p.13885-13897

2008

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Molecular Dynamics Simulations of Ferrocene-Terminated Self-Assembled Monolayers

The journal of physical chemistry. B, 2010-05, Vol.114 (19), p.6447-6454

2010

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Multiple histogram reweighting method for the surface tension calculation

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154718-154718-12

2008

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Water nano-diffusion through the Nafion fuel cell membrane

Journal of membrane science, 2020-05, Vol.602, p.117958, Article 117958

2020

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Calculation of the long-range interactions for interfacial properties

Molecular simulation, 2009-06, Vol.35 (7), p.538-546

2009

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Size-effects on the surface tension near the critical point: Monte Carlo simulations of the Lennard-Jones fluid

Chemical physics letters, 2018-02, Vol.694, p.60-64

2018

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The compression of polymer brushes under shear: the friction coefficient as a function of compression, shear rate and the properties of the solvent

Molecular physics, 2005-10, Vol.103 (19), p.2675-2285

2005

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Molecular Dynamics Description of Grafted Monolayers: Effect of the Surface Coverage

The journal of physical chemistry. B, 2008-11, Vol.112 (45), p.14221-14229

2008

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Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension

Theoretical chemistry accounts, 2017, Vol.136 (1), p.1-13, Article 21

2017

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Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

The Journal of chemical physics, 2018-03, Vol.148 (9)

2018

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Expressions for local contributions to the surface tension from the virial route

Physical review. E, Statistical, nonlinear, and soft matter physics, 2008-03, Vol.77 (3 Pt 1), p.031601-031601, Article 031601

2008

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Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections

Physical review. E, Statistical, nonlinear, and soft matter physics, 2007-05, Vol.75 (5 Pt 1), p.051602-051602, Article 051602

2007

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Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface

The Journal of chemical physics, 2004-12, Vol.121 (24), p.12559-12571

2004

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Toward a Prediction of the Redox Properties of Electroactive SAMs : a Fee Energy Calculation by Molecular Simulation

The journal of physical chemistry. B, 2010

2010

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Dissipative Particle Dynamics Simulations in the Grand Canonical Ensemble: Applications to Polymer Brushes

Chemphyschem, 2004-04, Vol.5 (4), p.457-464

2004

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The NF-κB transcription factor and cancer: high expression of NF-κB- and IκB-related proteins in tumor cell lines

Biochemical pharmacology, 1994-01, Vol.47 (1), p.145-149

1994

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Multiscale Modeling of the Polymer–Silica Surface Interaction: From Atomistic to Mesoscopic Simulations

Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

The pair distribution function in the planar gas–liquid interface: Application to the calculation of the surface tension

Calculation of the surface tension from Monte Carlo simulations:Does the model impact on the finite-size effects?

Autohesion Mechanisms at Interfaces Between Random Copolymer Melts: Mesoscopic Simulations with Realistic Coarse-Grained Models

Surface tension of water and acid gases from Monte Carlo simulations

Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale

Communication: Slab thickness dependence of the surface tension: toward a criterion of liquid sheets stability

Description of Ferrocenylalkylthiol SAMs on Gold by Molecular Dynamics Simulations

Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model

Molecular Dynamics Simulations of Ferrocene-Terminated Self-Assembled Monolayers

Multiple histogram reweighting method for the surface tension calculation

Water nano-diffusion through the Nafion fuel cell membrane

Calculation of the long-range interactions for interfacial properties

Size-effects on the surface tension near the critical point: Monte Carlo simulations of the Lennard-Jones fluid

The compression of polymer brushes under shear: the friction coefficient as a function of compression, shear rate and the properties of the solvent

Molecular Dynamics Description of Grafted Monolayers: Effect of the Surface Coverage

Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

Expressions for local contributions to the surface tension from the virial route

Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface

Toward a Prediction of the Redox Properties of Electroactive SAMs : a Fee Energy Calculation by Molecular Simulation

Dissipative Particle Dynamics Simulations in the Grand Canonical Ensemble: Applications to Polymer Brushes

The NF-κB transcription factor and cancer: high expression of NF-κB- and IκB-related proteins in tumor cell lines

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