Anne Boutin
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French chemistry researcher
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Anne Boutinchemistry Degrees
Chemistry
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Organic Chemistry
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Chemistry
Anne Boutin's Degrees
- PhD Chemistry Université Paris Cité
- Masters Chemistry Université Paris Cité
- Bachelors Chemistry Université Paris Cité
Why Is Anne Boutin Influential?
(Suggest an Edit or Addition)According to Wikipedia, Anne Boutin is a French physical chemist and theoretical chemist, research director at the CNRS and director of the Department of Chemistry at the École Normale Supérieure. A specialist in molecular thermodynamics, she develops molecular simulation tools as well as theoretical approaches for studying the structure, dynamics, thermodynamics and reactivity of confined molecular fluids.
Anne Boutin's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks. (2008) (268)
- Optimization of the anisotropic united atoms intermolecular potential for n-alkanes (2000) (239)
- Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals? (2012) (217)
- Stress-Based Model for the Breathing of Metal-Organic Frameworks. (2010) (200)
- The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption (2010) (187)
- Breathing transitions in MIL-53(Al) metal-organic framework upon xenon adsorption. (2009) (168)
- The effect of local defects on water adsorption in silicalite-1 zeolite: a joint experimental and molecular simulation study. (2007) (158)
- Applications of Molecular Simulation In the Oil and Gas Industry: Monte Carlo Methods (2005) (153)
- Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks. (2009) (137)
- Structural transitions in MIL-53 (Cr): view from outside and inside. (2011) (134)
- Adsorption Deformation and Structural Transitions in Metal−Organic Frameworks: From the Unit Cell to the Crystal (2013) (130)
- New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties (2003) (127)
- Metal-organic frameworks with wine-rack motif: what determines their flexibility and elastic properties? (2013) (125)
- Molecular simulation studies of water physisorption in zeolites. (2006) (123)
- Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening. (2013) (123)
- Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation study. (2005) (116)
- Thermodynamic methods and models to study flexible metal-organic frameworks. (2011) (104)
- A Simple Model for Predicting the Na+ Distribution in Anhydrous NaY and NaX Zeolites (2001) (102)
- What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption. (2014) (100)
- Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation (2001) (100)
- Thermodynamics of water intrusion in nanoporous hydrophobic solids. (2008) (97)
- Development of a transferable guest?host force field for adsorption of hydrocarbons in zeolites (2003) (89)
- Molecular simulations of the n -alkane liquid-vapor interface: interfacial properties and their long range corrections. (2007) (89)
- Thermodynamic analysis of the breathing of amino-functionalized MIL-53(Al) upon CO2 adsorption (2011) (78)
- Dipole moment, hydrogen bonding and IR spectrum of confined water. (2006) (77)
- Adsorption induced transitions in soft porous crystals: an osmotic potential approach to multistability and intermediate structures. (2013) (73)
- Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo SimulationNew Anisotropic United Atoms Intermolecular PotentialNew Transfer Bias Method (2002) (72)
- Mechanism of Breathing Transitions in Metal–Organic Frameworks (2011) (72)
- Monte Carlo simulation of branched alkanes and long chain n -alkanes with anisotropic united atoms intermolecular potential (2002) (68)
- Computational Study of p-Xylene/m-Xylene Mixtures Adsorbed in NaY Zeolite (1998) (65)
- Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface. (2004) (65)
- Transferable force field for alcohols and polyalcohols. (2009) (64)
- Double structural transition in hybrid material MIL-53 upon hydrocarbon adsorption: the thermodynamics behind the scenes. (2009) (63)
- MOLECULAR SIMULATION STUDY OF THE STRUCTURAL REARRANGEMENT OF METHANE ADSORBED IN ALUMINOPHOSPHATE ALPO4-5 (1996) (63)
- Remarkable pressure responses of metal-organic frameworks: proton transfer and linker coiling in zinc alkyl gates. (2014) (63)
- Water nanodroplets confined in zeolite pores. (2009) (62)
- Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites (1997) (59)
- Direct Monte Carlo simulations of the equilibrium properties of n-pentane liquid-vapor interface (2002) (59)
- Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. II. Prediction of alkenes adsorption and alkane/alkene selectivity in silicalite (2004) (57)
- Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation (1997) (57)
- Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials. (2012) (56)
- Does Water Condense in Hydrophobic Cavities? A Molecular Simulation Study of Hydration in Heterogeneous Nanopores (2008) (56)
- Molecular simulation of a hydrated electron at different thermodynamic state points (2003) (55)
- Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices. (2017) (55)
- From molecular clusters to bulk matter. I. Structure and thermodynamics of small CO2, N2, and SF6 clusters (1998) (55)
- Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs (2014) (52)
- Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework (2013) (52)
- Molecular Simulation of p-Xylene and m-Xylene Adsorption in Y Zeolites. Single Components and Binary Mixtures Study (1999) (51)
- Structural transformation in (CO2)N clusters, N<100 (1996) (49)
- Water Adsorption in Flexible Gallium-Based MIL-53 Metal−Organic Framework (2014) (49)
- Adsorption of water in zeolite sodium-faujasite: A molecular simulation study (2005) (49)
- Prediction of thermodynamic derivative properties of natural condensate gases at high pressure by Monte Carlo simulation (2004) (49)
- Extension of Marcus picture for electron transfer reactions with large solvation changes. (2012) (47)
- Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics. (2013) (47)
- Predicting mixture coadsorption in soft porous crystals: experimental and theoretical Study of CO2/CH4 in MIL-53(Al). (2012) (47)
- Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study (2011) (47)
- A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers. (2011) (43)
- Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 1. Benzene (2004) (43)
- Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations (2009) (38)
- Reorientational dynamics of water confined in zeolites. (2014) (38)
- Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations. (2008) (37)
- Molecular simulation of the stepped adsorption isotherm of methane in AlPO4-5 (1994) (37)
- Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations. (2014) (37)
- A numerical evidence for nonframework cation redistribution upon water adsorption in faujasite zeolite. (2004) (36)
- Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations (2001) (35)
- Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation. (2010) (34)
- Understanding the equilibrium ion exchange properties in faujasite zeolite from Monte Carlo simulations. (2011) (34)
- Unusual Hysteresis Loop in the Adsorption−Desorption of Water in NaY Zeolite at Very Low Pressure (2009) (33)
- Understanding adsorption-induced structural transitions in metal-organic frameworks: from the unit cell to the crystal. (2012) (32)
- Heterometallic Metal–Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry (2016) (31)
- Systematic Investigation of Thermal and Mechanical Stability of Zeolitic Imidazolate Frameworks (ZIF) (2014) (29)
- Direct calculation of bubble points by Monte Carlo simulation (1999) (28)
- Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity (2001) (28)
- Transferable force field for carboxylate esters: application to fatty acid methylic ester phase equilibria prediction. (2012) (28)
- Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures (1999) (27)
- The Adsorption of Argon and Nitrogen in Silicalite-1 Zeolite: A Grand Canonical Monte-Carlo study (1996) (27)
- FROM MOLECULAR CLUSTERS TO BULK MATTER. II. CROSSOVER FROM ICOSAHEDRAL TO CRYSTALLINE STRUCTURES IN CO2 CLUSTERS (1999) (26)
- Transport and adsorption under liquid flow: the role of pore geometry. (2017) (25)
- Unexpected coupling between flow and adsorption in porous media. (2015) (25)
- Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations (2009) (25)
- On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior (2018) (24)
- Molecular Simulation of Vapour-Liquid Coexistence Curves for Hydrogen Sulfide-Alkane and Carbon Dioxide-Alkane Mixtures (1999) (24)
- Challenges in first-principles NPT molecular dynamics of soft porous crystals: a case study on MIL-53(Ga). (2014) (24)
- Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water. (2004) (23)
- Molecular dynamics simulations of a silver atom in water: evidence for a dipolar excitonic state. (2003) (23)
- Gibbs ensemble simulations of vapour—liquid phase equilibria of cyclic alkanes (1999) (22)
- Structure and Dynamics of Simulated (SF6)N Clusters in the Size Range N=7-55 (1993) (21)
- Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics. (2015) (20)
- Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response. (2015) (20)
- Molecular simulation of zeolite flexibility (2014) (19)
- The temperature-size phase diagram of large SF6 clusters by computer simulation (1994) (19)
- Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline (2008) (19)
- Structure and Dynamics of Water Confined in Imogolite Nanotubes. (2018) (18)
- Molecular simulations on volumetric properties of natural gas 1 Partly presented at the CECAM (Centr (1999) (17)
- 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. (2012) (16)
- Monte Carlo simulations of squalane in the Gibbs ensemble (1999) (16)
- Molecular dynamics simulations of electron-alkali cation pairs in bulk water. (2006) (16)
- A thermodynamic description of the adsorption-induced structural transitions in flexible MIL-53 metal-organic framework (2014) (16)
- Mechanism and kinetics of hydrated electron diffusion. (2008) (14)
- Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of hydrated electron and solvated silver atom in water (2005) (14)
- Cation distribution in faujasite-type zeolites: A test of semi-empirical force fields for Na cations (2002) (14)
- INTERMOLECULAR POTENTIAL FUNCTIONS FOR ADSORPTION IN ZEOLITES STATE OF THE ART AND EFFECTIVE MODELS (1996) (14)
- Monte Carlo Simulations of Ag+ and Ag in Aqueous Solution. Redox Potential of the Ag+/Ag Couple (2001) (14)
- Molecular dynamics study of the phase transitions in sulfur hexafluoride clusters of various size (1993) (13)
- Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF-8 (2019) (13)
- Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method. (2017) (13)
- New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites (2017) (13)
- Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites (2018) (12)
- Temperature effect on the absorption spectrum of the hydrated electron paired with a lithium cation in deuterated water. (2007) (12)
- Is There a Vacancy-Induced Premelting in a Molecular Crystal? (1992) (12)
- An optimized potential for phase equilibria calculation for ketone and aldehyde molecular fluids (2003) (11)
- Classical Polarizable Force Field To Study Dry Charged Clays and Zeolites (2017) (11)
- Adsorption of Water and Aromatics in Faujasite Zeolites: A Molecular Simulation Study (2005) (11)
- Mechanism of water adsorption in the large pore form of the gallium-based MIL-53 metal-organic framework (2016) (11)
- Hydrated electron diffusion: the importance of hydrogen-bond dynamics. (2009) (10)
- Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling (2010) (10)
- Open questions on water confined in nanoporous materials (2021) (10)
- Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane–ferrierite system revisited (2004) (10)
- Cation redistribution upon dehydration of Na58Y faujasite zeolite: a joint neutron diffraction and molecular simulation study (2015) (10)
- Structural Changes in Nanoporous MFI Zeolites Induced by Tetrachloroethene Adsorption: A Joint Experimental and Simulation Study (2011) (10)
- Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior (2015) (10)
- Melting of sulfur hexafluoride clusters by molecular dynamics simulation (1992) (9)
- A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence (1999) (9)
- Development and Application of Molecular Simulation Methods for the Screening of Industrial Zeolite Adsorbents (2006) (9)
- Structure of nitrogen molecular clusters (N2)n with 13≤n≤55 (1999) (9)
- Cation Migration and Structural Deformations upon Dehydration of Nickel-Exchanged NaY Zeolite: A Combined Neutron Diffraction and Monte Carlo Study (2016) (9)
- Molecular Simulation of Adsorption of Guest Molecules in Zeolitic Materials: A Comparative Study of Intermolecular Potentials (2001) (8)
- Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent. (2018) (8)
- Molecular‐dynamics investigation of surface‐induced melting in sulfur hexafluoride (1993) (8)
- Force Field Optimization for Organic Mercury Compounds (2004) (8)
- Adsorption of Linear Alkanes in Zeolite Ferrierite from Molecular Simulations (2004) (7)
- Confinement effect on the hydrated electron behaviour (2006) (6)
- Adsorption of Various Hydrocarbons in Siliceous Zeolites: A Molecular Simulation Study (2005) (5)
- Influence of defects on the water intrusion in silicalite-1 zeolite: confrontation of experimental and molecular simulation results (2008) (5)
- The Melting Phase Transition in Small Carbon Dioxide Clusters (1997) (5)
- Molecular Simulation of a Zn–Triazamacrocyle Metal–Organic Frameworks Family with Extraframework Anions (2012) (5)
- Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations (2004) (4)
- Methodology for the calculation of the potential of mean force for a cation-pi complex in water. (2007) (4)
- Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations (2008) (4)
- The phase transitions of sulphur hexafluoride by molecular dynamics simulation (1994) (3)
- Structural properties of (SF6)13 and (SF655 clusters by molecular dynamics simulation (1993) (3)
- Theoretical study of a neutral dipolar atom in water: structure, spectroscopy and formation of an excitonic state. (2004) (2)
- Objections to the Hotspot Model for the unidentified infrared emission bands of the interstellar medium (1995) (2)
- Molecular Simulation Studies of Water Physisorption in Zeolite. (2007) (1)
- Application of molecular simulation in the gibbs ensemble to predict liquid-vapor equilibrium curve of acetonitrile (2003) (1)
- CHAPTER 18:Extension of Marcus Rate Theory to Electron Transfer Reactions with Large Solvation Changes (2013) (1)
- STUDYING NEUTRAL DIPOLAR ATOMS IN WATER VIA ATOMISTIC SIMULATIONS: STRUCTURE, SPECTROSCOPY AND FORMATION OF AN EXCITONIC STATE (2008) (1)
- 16-O-03-Adsorption of xylene isomers and water in faujasites. A molecular simulation study (2001) (1)
- Surface melting of a molecular crystal by computer simulations (1993) (1)
- Anewmethodforderivingatomicchargesanddipolesfor n -alkanes:investigationoftransferabilityandgeometrydependence (1999) (0)
- Alchemical Osmostat for Monte Carlo Simulation: Sampling Aqueous Electrolyte Solution in Open Systems. (2023) (0)
- Adsorption-Induced Breathing transitions in Metal-Organic Frameworks (2013) (0)
- First-principles dynamics and free energy methods for flexible materials (2016) (0)
- Hydrothermal and Mechanical Stability of Metal-Organic Frameworks (2013) (0)
- Thermally induced mixing of water dominated interstellar ices (2019) (0)
- Quantum classical molecular dynamics simulation of a hydrated electron plus cations in fluid media. (2003) (0)
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