List of works - Anne Boutin

A numerical evidence for nonframework cation redistribution upon water adsorption in faujasite zeolite

scientific article published on 01 November 2004

A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers.

scientific article published on 23 August 2011

Adsorption induced transitions in soft porous crystals: an osmotic potential approach to multistability and intermediate structures

scientific article published on 01 May 2013

Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals?

scientific article published on 07 November 2012

Breathing transitions in MIL-53(Al) metal-organic framework upon xenon adsorption

scientific article published on 01 January 2009

Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga).

scientific article published on August 2014

Dipole moment, hydrogen bonding and IR spectrum of confined water

scientific article published on 01 December 2006

Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes

scientific article published on 01 March 2009

Experiment and theory of low-pressure nitrogen adsorption in organic layers supported or grafted on inorganic adsorbents: toward a tool to characterize surfaces of hybrid organic/inorganic systems.

scientific article

Extension of Marcus picture for electron transfer reactions with large solvation changes.

scientific article published on 10 January 2012

Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices

scientific article published on 20 October 2017

Hydrated electron diffusion: the importance of hydrogen-bond dynamics

scientific article published on 01 September 2009

Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics

scientific article published on 20 October 2015

Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening

scientific article published on 20 May 2013

Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics.

scientific article published in November 2013

Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method

scientific article published on 25 January 2017

Mechanism and kinetics of hydrated electron diffusion

scientific article published on 01 August 2008

Metal-organic frameworks with wine-rack motif: what determines their flexibility and elastic properties?

scientific article published in May 2013

Methodology for the calculation of the potential of mean force for a cation-pi complex in water.

scientific article

Molecular dynamics simulations of electron-alkali cation pairs in bulk water

scientific article published on 01 January 2006

Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water

scientific article published on 01 March 2004

Molecular simulation studies of water physisorption in zeolites.

scientific article published on 17 October 2006

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

scientific article published on 3 May 2007

Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.

scientific article published in July 2010

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

scientific article published in December 2004

New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties

Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations

scientific article published on 01 November 2001

Predicting mixture coadsorption in soft porous crystals: experimental and theoretical Study of CO2/CH4 in MIL-53(Al)

scientific article published on 14 December 2011

Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks

scientific article published on 01 August 2009

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.

scientific article published in June 2014

Remarkable pressure responses of metal-organic frameworks: proton transfer and linker coiling in zinc alkyl gates

scientific article published on 30 July 2014

Reorientational dynamics of water confined in zeolites

scientific article published on 21 January 2014

Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response

scientific article published on 13 October 2015

Stress-Based Model for the Breathing of Metal-Organic Frameworks

article

Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations

scientific article published on 16 May 2008

Structural transitions in MIL-53 (Cr): view from outside and inside.

scientific article published on 18 March 2011

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent.

scientific article published on 5 April 2018

Structure and Dynamics of Water Confined in Imogolite Nanotubes

scientific article published on 31 May 2018

The effect of local defects on water adsorption in silicalite-1 zeolite: a joint experimental and molecular simulation study

scientific article published on 23 August 2007

Thermodynamic analysis of the breathing of amino-functionalized MIL-53(Al) upon CO2 adsorption

scholarly article

Thermodynamic methods and models to study flexible metal-organic frameworks

scientific article published on 04 January 2011

Thermodynamics of water intrusion in nanoporous hydrophobic solids

scientific article published on 09 July 2008

Transferable force field for carboxylate esters: application to fatty acid methylic ester phase equilibria prediction

scientific article published on 06 March 2012

Transport and adsorption under liquid flow: the role of pore geometry.

scientific article published on 11 January 2017

Understanding adsorption-induced structural transitions in metal-organic frameworks: from the unit cell to the crystal

scientific article published on 01 November 2012

Understanding the equilibrium ion exchange properties in faujasite zeolite from Monte Carlo simulations

scientific article published on 22 November 2011

Unexpected coupling between flow and adsorption in porous media

scientific article published in 2015

Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study

scientific article published on 01 December 2005

What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption