I. Essafri, Aziz Ghoufi. Effect of the alkyl chain length on the non-ideality and the microstructure of alcohol binary mixtures. Chemical Physics Letters, Elsevier, 2021, 775, pp.138654. ⟨10.1016/j.cplett.2021.138654⟩. ⟨hal-03268333⟩

Nadia Ben Chiekh Mansour, Mohammed-Lamine Ouiten, Armand Soldera, Anthony Szymczyk, Aziz Ghoufi. Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubes. Nano Express, 2021, 2 (1), ⟨10.1088/2632-959X/abed3f⟩. ⟨hal-03280589⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt. Associated molecular liquids at the graphene monolayer interface. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (10), ⟨10.1063/5.0042438⟩. ⟨hal-03166486⟩

Aicha Jani, Mark Busch, J Benedikt Mietner, Jacques Ollivier, Markus Appel, et al.. Dynamics of Water Confined in Mesopores with Variable Surface Interaction. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (9), pp.094505. ⟨10.1063/5.0040705⟩. ⟨hal-03084464v2⟩

Alexander Khudozhitkov, Hengli Zhao, Aziz Ghoufi, Sergei Arzumanov, Daniil Kolokolov, et al.. Molecular Insight into the Slow Dynamics of C 4 Hydrocarbons in the Zeolitic–Imidazole Framework (ZIF-8). ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2021, 13 (28), pp.33685-33692. ⟨10.1021/acsami.1c08529⟩. ⟨hal-03320324⟩

Hengli Zhao, Guillaume Maurin, Aziz Ghoufi. Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (8), pp.084702. ⟨10.1063/5.0040469⟩. ⟨hal-03190314⟩

Aziz Ghoufi, Patrice Malfreyt. Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?. Molecular Physics, Taylor & Francis, 2021, ⟨10.1080/00268976.2021.1948121⟩. ⟨hal-03288474⟩

Ramona Mhanna, Pierre Catrou, Sujeet Dutta, Ronan Lefort, Ilham Essafri, et al.. Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores. Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (15), pp.3152-3162. ⟨10.1021/acs.jpcb.0c01035⟩. ⟨hal-02523643⟩

Adriano Henrique, Tanmoy Maity, Hengli Zhao, Pedro F. Brantuas, Alirio E. Rodrigues, et al.. Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks. Journal of Materials Chemistry A, Royal Society of Chemistry, 2020, 8 (34), pp.17780-17789. ⟨10.1039/d0ta05538g⟩. ⟨hal-03127304⟩

Florian Pinzan, Franck Artzner, Aziz Ghoufi. Anomalous dynamics of water at the octopeptide lanreotide surface. RSC Advances, Royal Society of Chemistry, 2020, 10 (56), pp.33903-33910. ⟨10.1039/d0ra06237e⟩. ⟨hal-02992012⟩

Aziz Ghoufi. Molecular origin of the prepeak in the structure factor of alcohols. Journal of Physical Chemistry B, American Chemical Society, 2020, 124 (50), pp.11501-11509. ⟨10.1021/acs.jpcb.0c09302⟩. ⟨hal-03130362⟩

Florian Pinzan, Franck Artzner, Aziz Ghoufi. Force-Field Simulations of a Hydrated Lanreotide-Based Derivative: Hydration, Dynamics, and Numerical Evidence of Self-Assembly in Dimers. ACS Omega, ACS Publications, 2020, 5 (39), pp.25423-25431. ⟨10.1021/acsomega.0c03852⟩. ⟨hal-02992035⟩

Aziz Ghoufi, Anthony Szymczyk. Computational Assessment of Water Desalination Performance of Multi-Walled Carbon Nanotubes. Advanced Theory and Simulations, Wiley, 2020, 3 (4), pp.1900254. ⟨10.1002/adts.201900254⟩. ⟨hal-02531083⟩

Céline Mariette, Elzbieta Trzop, Jean-Yves Mevellec, Abdou Boucekkine, Aziz Ghoufi, et al.. Symmetry breakings in a metal organic framework with a confined guest. Physical Review B, American Physical Society, 2020, 101 (13), ⟨10.1103/PhysRevB.101.134103⟩. ⟨hal-02552322⟩

N. Chanut, Aziz Ghoufi, M.-V. Coulet, S. Bourrelly, B. Kuchta, et al.. Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure. Nature Communications, Nature Publishing Group, 2020, 11 (1), pp.1216. ⟨10.1038/s41467-020-15036-y⟩. ⟨hal-02535641⟩

B. Gilois, F. Goujon, A. Fleury, A. Soldera, Aziz Ghoufi. Water nano-diffusion through the Nafion fuel cell membrane. Journal of Membrane Science, Elsevier, 2020, 602, pp.117958. ⟨10.1016/j.memsci.2020.117958⟩. ⟨hal-02535640⟩

Ilham Essafri, Denis Morineau, Aziz Ghoufi. Microphase separation of a miscible binary liquid mixture under confinement at the nanoscale. npj Computational Materials, Springer Nature, 2019, 5 (1), pp.42. ⟨10.1038/s41524-019-0179-y⟩. ⟨hal-02115632⟩

I. Essafri, Aziz Ghoufi. Microstructure of nonideal methanol binary liquid mixtures. Physical Review E , American Physical Society (APS), 2019, 99 (6), pp.062607. ⟨10.1103/PhysRevE.99.062607⟩. ⟨hal-02181618⟩

Aziz Ghoufi, G. Maurin. Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal-Organic Framework. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (28), pp.17360-17367. ⟨10.1021/acs.jpcc.9b04308⟩. ⟨hal-02278039⟩

Ilham Essafri, Jean-Christophe Le Breton, Arnaud Saint-Jalmes, Armand Soldera, Anthony Szymczyk, et al.. Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation. Molecular Simulation, Taylor & Francis, 2019, 45 (4-5), pp.454-461. ⟨10.1080/08927022.2018.1502427⟩. ⟨hal-01868083⟩

Roald Boulé, Claire Roiland, Thierry Bataille, Laurent Le Pollès, Nathalie Audebrand, et al.. Anomalous Dynamics of a Nanoconfined Gas in a Soft Metal-Organics Framework. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10 (8), pp.1698-1708. ⟨10.1021/acs.jpclett.9b00421⟩. ⟨hal-02120743⟩

Thibaud Dreher, Claire Lemarchand, Nicolas Pineau, Emeric Bourasseau, Aziz Ghoufi, et al.. Calculation of the interfacial tension of the graphene-water interaction by molecular simulations. Journal of Chemical Physics, American Institute of Physics, 2019, 150 (1), pp.014703. ⟨10.1063/1.5048576⟩. ⟨hal-01996694⟩

Aziz Ghoufi, P. Malfreyt. Calculation of the surface tension of water 40 years of molecular simulations. Molecular Simulation, Taylor & Francis, 2019, 45 (4-5), pp.295-303. ⟨10.1080/08927022.2018.1513648⟩. ⟨hal-02089226⟩

Francois Godey, Alexandre Fleury, Aziz Ghoufi, Armand Soldera. The extent of the glass transition from molecular simulation revealing an overcrank effect.. Journal of Computational Chemistry, Wiley, 2018, 39 (5), pp.255-261. ⟨10.1002/jcc.25069⟩. ⟨hal-01685256⟩

Essafri Ilham, Courtin Jules, Aziz Ghoufi. Numerical evidence of heterogeneity and nanophases in a binary liquid confined at the nanoscale. Molecular Simulation, Taylor & Francis, 2018, 44 (9), pp.728-735. ⟨10.1080/08927022.2018.1444762⟩. ⟨hal-01740589⟩

Roald Boulé, Claire Roland, Laurent Le Pollès, Nathalie Audebrand, Aziz Ghoufi. Thermal and Guest-Assisted Structural Transition in the NH₂-MIL-53(Al) Metal Organic Framework A Molecular Dynamics Simulation Investigation. Nanomaterials, MDPI, 2018, 8 (7), pp.531. ⟨10.3390/nano8070531⟩. ⟨hal-01862496⟩

X. Davoy, A. Gellé, Jean-Christophe Le Breton, Hervé Tabuteau, A. Soldera, et al.. High Water Flux with Ions Sieving in a Desalination 2D Sub-Nanoporous Boron Nitride Material. ACS Omega, ACS Publications, 2018, 3 (6), pp.6305-6310. ⟨10.1021/acsomega.8b01076⟩. ⟨hal-01834890⟩

Béatrice Balannec, Aziz Ghoufi, Anthony Szymczyk. Nanofiltration performance of conical and hourglass nanopores. Journal of Membrane Science, Elsevier, 2018, 552, pp.336-340. ⟨10.1016/j.memsci.2018.02.026⟩. ⟨hal-01739978v2⟩

Qingyue Li, Lucas Garnier, Véronique Vié, Hervé Lhermite, Alain Moréac, et al.. Sphingolipid Gel/Fluid Phase Transition Measurement by Integrated Resonance Probe Light. Sensors & Transducers Journal, International Frequency Sensor Association (IFSA), 2018, 225, pp.41 - 48. ⟨hal-01888242⟩

F. Goujon, Aziz Ghoufi, P. Malfreyt. Size-effects on the surface tension near the critical point Monte Carlo simulations of the Lennard-Jones fluid. Chemical Physics Letters, Elsevier, 2018, 694, pp.60-64. ⟨10.1016/j.cplett.2018.01.046⟩. ⟨hal-01739980⟩

F. Goujon, Bruno Bêche, P. Malfreyt, Aziz Ghoufi. Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. Journal of Chemical Physics, American Institute of Physics, 2018, 148 (9), pp.094702. ⟨10.1063/1.5020529⟩. ⟨hal-01739982⟩

Florent Goujon, Alain Dequidt, Aziz Ghoufi, Patrice Malfreyt. How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (5), pp.2644 - 2651. ⟨10.1021/acs.jctc.8b00158⟩. ⟨hal-01790498⟩

Koorosh Esteki, Adriana Predoi-Cross, Chad Povey, Sergey Ivanov, Aziz Ghoufi, et al.. Room Temperature Self- and H 2 -Broadened Line Parameters of Carbon Monoxide in the First Overtone Band: Theoretical and Revised Experimental Results. Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2017, 203, pp.309-324. ⟨10.1016/j.jqsrt.2017.04.008⟩. ⟨hal-01533342⟩

Aziz Ghoufi, Karima Benhamed, Leila Boukli-Hacene, Guillaume Maurin. Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework. ACS Central Science, ACS Publications, 2017, 3 (5), pp.394--398. ⟨10.1021/acscentsci.6b00392⟩. ⟨hal-01559999⟩

Aziz Ghoufi, Emil Dražević, Anthony Szymczyk. Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study. Environmental Science and Technology, American Chemical Society, 2017, 51 (5), pp.2714-2719. ⟨10.1021/acs.est.6b05153⟩. ⟨hal-01501259⟩

Rocio Semino, Naseem A. Ramsahye, Aziz Ghoufi, Guillaume Maurin. Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems. Microporous and Mesoporous Materials, Elsevier, 2017, 254, pp.184-191. ⟨10.1016/j.micromeso.2017.02.031⟩. ⟨hal-01631750⟩

M. Ndao, F. Goujon, Aziz Ghoufi, P. Malfreyt. Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2017, 136 (1), pp.21. ⟨10.1007/s00214-016-2038-y⟩. ⟨hal-01508398⟩

Aziz Ghoufi, P. Malfreyt. Importance of the tail corrections on surface tension of curved liquid-vapor interfaces. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (8), pp.084703. ⟨10.1063/1.4976964⟩. ⟨hal-01508401⟩

H. D. d'Oliveira, X. Davoy, E. Arche, P. Malfreyt, Aziz Ghoufi. Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), pp.214112. ⟨10.1063/1.4984577⟩. ⟨hal-01560002⟩

Agnès Fleury, F. Godey, P. Laflamme, Aziz Ghoufi, A Soldera. Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?. Fuel Cells, Wiley-VCH Verlag, 2016, 16 (6), pp.675-681. ⟨10.1002/fuce.201600002⟩. ⟨hal-01301358⟩

Rocio Semino, Naseem A. Ramsahye, Aziz Ghoufi, Guillaume Maurin. Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2016, 8 (1), pp.809-819. ⟨10.1021/acsami.5b10150⟩. ⟨hal-01259519⟩

Olivier Emile, Janine Emile, Aziz Ghoufi. Influence of the interface on the optical activity of confined glucose films. Journal of Colloid and Interface Science, Elsevier, 2016, 477, pp.103-108. ⟨10.1016/j.jcis.2016.05.047⟩. ⟨hal-01331955⟩

Abdel Razzak Abdel Hamid, Ramona Mhanna, Ronan Lefort, Aziz Ghoufi, Christiane Alba-Simionesco, et al.. Micro-Phase Separation of Binary Liquids Confined in Cylindrical Pores. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (17), pp.9245-9252. ⟨10.1021/acs.jpcc.6b01446⟩. ⟨hal-01303306⟩

Minxia Ding, Anthony Szymczyk, Aziz Ghoufi. Hydration of a polyamide reverse-osmosis membrane. Journal of Membrane Science, Elsevier, 2016, 501, pp. 248-253. ⟨10.1016/j.memsci.2015.12.036⟩. ⟨hal-01254792⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Pressure-driven molecular dynamics simulations of water transport through a hydrophilic nanochannel. Molecular Physics, Taylor & Francis, 2016, 114 (18), pp.2655-2663. ⟨10.1080/00268976.2016.1170219⟩. ⟨hal-01304200⟩

Aziz Ghoufi, Patrice Malfreyt, Dominic J Tildesley. Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface. Chemical Society Reviews, Royal Society of Chemistry, 2016, 15 (5), ⟨10.1039/c5cs00736d⟩. ⟨hal-01259512⟩

Garnier Ludovic, Anthony Szymczyk, Patrice Malfreyt, Aziz Ghoufi. Spotlights:Physics behind Water Transport through Nanoporous Boron Nitride and Graphene. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (17), pp.3534. ⟨10.1021/acs.jpclett.6b01911⟩. ⟨hal-01372970⟩

Aziz Ghoufi, Franck Artzner, Patrice Malfreyt. Physical Properties and Hydrogen-Bonding Network of Water–Ethanol Mixtures from Molecular Dynamics Simulations. Journal of Physical Chemistry B, American Chemical Society, 2016, 120 (4), pp.793-802. ⟨10.1021/acs.jpcb.5b11776⟩. ⟨hal-01260211⟩

Aziz Ghoufi, Anthony Szymczyk, Patrice Malfreyt. Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes. Scientific Reports, Nature Publishing Group, 2016, 6 (1), pp.28518. ⟨10.1038/srep28518⟩. ⟨hal-01337482⟩

Garnier Ludovic, Anthony Szymczyk, Patrice Malfreyt, Aziz Ghoufi. Physics behind Water Transport through Nanoporous Boron Nitride and Graphene. Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (17), pp.3371-3376. ⟨10.1021/acs.jpclett.6b01365⟩. ⟨hal-01354194⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt, Dominic J. Tildesley. CAN WE APPROACH THE GAS--LIQUID CRITICAL POINT USING SLAB SIMULATIONS OF TWO COEXISTING PHASES?. Journal of Chemical Physics, American Institute of Physics, 2016, 145 (12), pp.124702. ⟨10.1063/1.4962820⟩. ⟨hal-01371385⟩

Richard Renou, Anthony Szymczyk, Guillaume Maurin, Aziz Ghoufi. Dielectric anisotropy of water confined into the MIL-53(Cr) metal–organic framework. Molecular Simulation, Taylor & Francis, 2015, 41 (5-6), pp.483-489. ⟨10.1080/08927022.2014.958484⟩. ⟨hal-01082625⟩

Yonis Ibrahim Dirir, Yamina Hanafi, Aziz Ghoufi, Anthony Szymczyk. Theoretical investigation of the ionic selectivity of polyelectrolyte multilayer membranes in nanofiltration.. Langmuir, American Chemical Society, 2015, 31 (1), pp.451-7. ⟨10.1021/la5044188⟩. ⟨hal-01115962⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Tunable dielectric constant of water at the nanoscale. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2015, 91 (3), pp.6. ⟨10.1103/PhysRevE.91.032411⟩. ⟨hal-01134148⟩

Minxia Ding, Anthony Szymczyk, Aziz Ghoufi. On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations. Desalination, Elsevier, 2015, 368, pp.76-80. ⟨10.1016/j.desal.2015.01.003⟩. ⟨hal-01115960⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Unravelling the Anomalous Dielectric Permittivity of Nanoconfined Electrolyte Solutions. Nanoscale, Royal Society of Chemistry, 2015, 7 (15), pp.6661-6666. ⟨10.1039/C5NR00508F⟩. ⟨hal-01132817⟩

Richard Renou, Anthony Szymczyk, Guillaume Maurin, Patrice Malfreyt, Aziz Ghoufi. Superpermittivity of nanoconfined water.. Journal of Chemical Physics, American Institute of Physics, 2015, 142 (18), pp.184706. ⟨10.1063/1.4921043⟩. ⟨hal-01212247⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt, Dominic J. Tildesley. Controlling the long-range corrections in atomistic Monte Carlo simulations of two-phase systems. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (10), pp.4573-4585. ⟨10.1021/acs.jctc.5b00377⟩. ⟨hal-01193130⟩

Emeric Bourasseau, Patrice Malfreyt, Aziz Ghoufi. Surface Tension and Long Range Corrections of Cylindrical Interfaces. Journal of Chemical Physics, American Institute of Physics, 2015, 143 (23), pp.234708. ⟨10.1063/1.4937924⟩. ⟨hal-01238678⟩

Francois Delaunay, Alfredo-Santiago Rodriguez-Castillo, Annabelle Couvert, Abdeltif Amrane, Pierre-Francois Biard, et al.. Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (18), pp.9966-9972. ⟨10.1021/acs.jpcc.5b02081⟩. ⟨hal-01144890⟩

Mathar Ndao, Devemy Julien, Aziz Ghoufi, Patrice Malfreyt. Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ?. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (8), pp.3818-3828. ⟨10.1021/acs.jctc.5b00149⟩. ⟨hal-01173978⟩

Aziz Ghoufi. Nanoconfined gases, liquids and liquid crystals in porous materials. Molecular Simulation, Taylor & Francis, 2014, 40 (7-9), pp.698-712. ⟨10.1080/08927022.2013.829218⟩. ⟨hal-00944455⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Water Confinement in Nanoporous Silica Materials. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (4), pp.044704. ⟨10.1063/1.4862648⟩. ⟨hal-00941127⟩

N. Rosenbach, H. Jobic, Aziz Ghoufi, T. Devic, M. M. Koza, et al.. Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal-Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (26), pp.14471-14477. ⟨10.1021/jp504900q⟩. ⟨hal-01063251⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Ultraconfinement of Aqueous Electrolytic Solutions within hydrophilic Nanotubes. RSC Advances, Royal Society of Chemistry, 2014, 4 (62), pp.32755-32761. ⟨10.1039/C4RA04604H⟩. ⟨hal-01030831⟩

Richard Renou, Anthony Szymczyk, Aziz Ghoufi. Influence of the pore length on the properties of water confined in a silica nanopore. Molecular Physics, Taylor & Francis, 2014, 112 (17), pp.2275-2281. ⟨10.1080/00268976.2014.892167⟩. ⟨hal-00963596⟩

Qintian Ma, Qingyuan Yang, Aziz Ghoufi, Ke Yang, Ming Lei, et al.. Guest-modulation of the mechanical properties of flexible porous metal-organic frameworks. Journal of Materials Chemistry A, Royal Society of Chemistry, 2014, 2 (25), pp.9691-9698. ⟨10.1039/c4ta00622d⟩. ⟨hal-01063250⟩

Ahmed-Amine Homman, Emeric Bourasseau, Gabriel Stoltz, Patrice Malfreyt, Loic Strafella, et al.. Surface tension of spherical drops from surface of tension. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (3), pp.034110. ⟨10.1063/1.4862149⟩. ⟨hal-00932843⟩

Rémi Busselez, C. Cerclier, Ndao Makha, Aziz Ghoufi, Ronan Lefort, et al.. Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation. Journal of Chemical Physics, American Institute of Physics, 2014, 141 (13), pp.134902. ⟨10.1063/1.4896052⟩. ⟨hal-01082685⟩

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Anthony Szymczyk, Aziz Ghoufi, et al.. How does the electronic continuum model perform in the prediction of the surface tension of salt solutions?. Chemical Physics Letters, Elsevier, 2014, 595-596, pp.209-213. ⟨10.1016/j.cplett.2014.02.014⟩. ⟨hal-00965746⟩

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt. Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10, pp.1887-1899. ⟨10.1021/ct500053c⟩. ⟨hal-01080216⟩

Maria Amela Cortes, Frederick Dorson, Marianne Prévôt, Aziz Ghoufi, Bruno Fontaine, et al.. Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: A Combination of Experimental and Molecular Simulation Studies. Chemistry - A European Journal, Wiley-VCH Verlag, 2014, 20 (28), pp.8561-8565. ⟨10.1002/chem.201402466⟩. ⟨hal-01009904⟩

Gaelle Filippini, E. Bourasseau, Aziz Ghoufi, Florent Goujon, Patrice Malfreyt. Slab thickness dependence of the surface tension: Toward a criterion of liquid sheets stability. Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.081103. ⟨10.1063/1.4894399⟩. ⟨hal-01078715⟩

Minxia Ding, Anthony Szymczyk, Florent Goujon, Armand Soldera, Aziz Ghoufi. Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study. Journal of Membrane Science, Elsevier, 2014, 458, pp.236-244. ⟨10.1016/j.memsci.2014.01.054⟩. ⟨hal-00965675⟩

Richard Renou, Minxia Ding, Haochen Zhu, Anthony Szymczyk, Patrice Malfreyt, et al.. Concentration Dependence of the Dielectric Permittivity, Structure and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models.. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (14), pp.3931-3940. ⟨10.1021/jp4118419⟩. ⟨hal-00967974⟩

Leila Hennous, Abdel Razzak Abdel Hamid, Ronan Lefort, Denis Morineau, Patrice Malfreyt, et al.. Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution. Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.204503. ⟨10.1063/1.4902012⟩. ⟨hal-01121808⟩

E. Bourasseau, G. Filippini, Aziz Ghoufi, Patrice Malfreyt. Calculation of the surface tension of pure tin from atomistic simulations of liquid-vapour systems.. Molecular Physics, Taylor & Francis, 2014, 112, pp.2654-2657. ⟨10.1080/00268976.2014.90166⟩. ⟨hal-01084903⟩

Aziz Ghoufi, Patrice Malfreyt. Microscopic insight into the nanocoalescence of a water droplet on a water bath. EPL - Europhysics Letters, European Physical Society/EDP Sciences/Società Italiana di Fisica/IOP Publishing, 2013, 104 (4), pp.46004. ⟨10.1209/0295-5075/104/46004⟩. ⟨hal-00921482⟩

A. Abdel Hamid, R. Lefort, Y. Lechaux, A. Moreac, Aziz Ghoufi, et al.. Solvation Effects on Self-Association and Segregation Processes in tert -Butanol–Aprotic Solvent Binary Mixtures. Journal of Physical Chemistry B, American Chemical Society, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩. ⟨hal-02115670⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt, Dominic J. Tildesley. The kinetic friction coefficient of neutral and charged polymer brushes. Soft Matter, Royal Society of Chemistry, 2013, 9, pp.2966-2972. ⟨hal-00813372⟩

Janine Emile, Olivier Emile, Aziz Ghoufi, Alain Moréac, Federico Casanova, et al.. Giant optical activity of sugar in thin soap films.. Journal of Colloid and Interface Science, Elsevier, 2013, 408, pp.113-6. ⟨10.1016/j.jcis.2013.07.030⟩. ⟨hal-00854447⟩

Abdel Abdelhamid, Ronan Lefort, Y. Lechaux, Alain Moréac, Aziz Ghoufi, et al.. Solvation Effects on Self-association and Segregation Processes in tert-Butanol - Aprotic Solvent Binary Mixtures. Journal of Physical Chemistry B, American Chemical Society, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩. ⟨hal-00854209⟩

H. Zhu, Aziz Ghoufi, Anthony Szymczyk, Béatrice Balannec, Denis Morineau. Zhu et al. Reply. Physical Review Letters, American Physical Society, 2013, 111, pp.089802. ⟨10.1103/PhysRevLett.111.089802⟩. ⟨hal-00856004⟩

Aziz Ghoufi, Ivanne Hureau, Denis Morineau, Richard Renou, Anthony Szymczyk. Confinement of Ter-Butanol Nanoclusters in Hydrophilic and Hydrophobic Silica Nanopores. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (29), pp.15203-15212. ⟨10.1021/jp404702j⟩. ⟨hal-00844538⟩

H. Zhu, Aziz Ghoufi, A. Szymczyk, B. Balannec, D. Morineau. Comment on "anomalous dielectric behavior of nanoconfined electrolytic solutions". Reply to comment.. Physical Review Letters, American Physical Society, 2013, 111 (8), pp.089802/1--089802/2. ⟨10.1103/PhysRevLett.111.089801⟩. ⟨hal-01069721⟩

Minxia Ding, Aziz Ghoufi, Anthony Szymczyk. Molecular simulations of polyamide reverse osmosis membranes. Desalination, Elsevier, 2013, 343, pp.48-53. ⟨10.1016/j.desal.2013.09.024⟩. ⟨hal-00876534⟩

P. L. Llewellyn, Sandrine Bourrelly, Christelle Vagner, Nicolas Heymans, Hervé Leclerc, et al.. Evaluation of MIL-47(V) for CO2-Related Applications. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (2), pp.962. ⟨10.1021/jp308525k⟩. ⟨hal-00777354⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt, Dominic J. Tildesley. The kinetic friction coefficient of neutral and charged polymer brushes.. Soft Matter, Royal Society of Chemistry, 2013, 9 (10), pp.2966-2972. ⟨10.1039/C3SM27641D⟩. ⟨hal-00806197⟩

Aziz Ghoufi, Patrice Malfreyt. Local description of surface tension through thermodynamic and mechanical definitions.. Molecular Simulation, Taylor & Francis, 2013, 39 (8), pp.603-611. ⟨10.1080/08927022.2012.755529⟩. ⟨hal-00828294⟩

Aziz Ghoufi, Janine Emile, Patrice Malfreyt. Recent advances in Many Body Dissipative Particles Dynamics simulations of liquid-vapor interfaces.. European Physical Journal E: Soft matter and biological physics, EDP Sciences: EPJ, 2013, 36, 10, 12 pp. ⟨10.1140/epje/i2013-13010-7⟩. ⟨hal-01072051⟩

Emeric Bourasseau, Ahmed-Amine Homman, Olivier Durand, Aziz Ghoufi, Patrice Malfreyt. Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2013, 86, pp.251. ⟨10.1140/EPJB/E2013-40226-9⟩. ⟨hal-00875765⟩

Richard Renou, Aziz Ghoufi, Anthony Szymczyk, H. Zhu, Jean-Claude Neyt, et al.. Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes.. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (21), pp.11017-11027. ⟨10.1021/jp403450x⟩. ⟨hal-00828106⟩

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt. Prediction of the concentration dependence of the surface tension and density of salt solutions : atomistic simulations with polarizable and nonpolarizable models.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 2013 (15), pp.11679-11690. ⟨10.1039/C3CP50904D⟩. ⟨hal-00828145⟩

Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt. Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (2), pp.024701. ⟨10.1063/1.4811679⟩. ⟨hal-00844526⟩

Aziz Ghoufi, Johnny Deschamps, Guillaume Maurin. Theoretical hydrogen cryostorage in doped MIL-101(Cr) Metal-Organic Frameworks. Journal of Physical Chemistry C, American Chemical Society, 2012, 116, pp.10504. ⟨10.1021/jp301375s⟩. ⟨hal-00714284⟩

Qintian Ma, Q.Y. Yang, Aziz Ghoufi, Gerard Ferey, C. Zhong, et al.. Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational approach. Dalton Transactions, Royal Society of Chemistry, 2012, 41, pp.3915. ⟨10.1039/C2DT12002J⟩. ⟨hal-00714291⟩

Haochen Zhu, Aziz Ghoufi, Anthony Szymczyk, Béatrice Balannec, Denis Morineau. Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models. Molecular Physics, Taylor & Francis, 2012, 110 (11-12), pp.1107-1114. ⟨10.1080/00268976.2011.645896⟩. ⟨hal-00835450⟩

Haochen Zhu, Aziz Ghoufi, Anthony Szymczyk, Béatrice Balannec, Denis Morineau. Anomalous Dielectric Behavior of Nanoconfined Electrolytic Solutions. Physical Review Letters, American Physical Society, 2012, 109 (107801), pp.1-5. ⟨10.1103/PhysRevLett.109.107801⟩. ⟨hal-00878917⟩

Aziz Ghoufi, Anthony Szymczyk, Richard Renou, Minxia Ding. Calculation of local dielectric permittivity of confined liquids from spatial dipolar correlations. EPL - Europhysics Letters, European Physical Society/EDP Sciences/Società Italiana di Fisica/IOP Publishing, 2012, 99 (3), pp.37008. ⟨10.1209/0295-5075/99/37008⟩. ⟨hal-00870061⟩

Aziz Ghoufi, A. Subercaze, Quintian Ma, Pascal G. Yot, Yang Ke, et al.. Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (24), pp.13289−13295. ⟨10.1021/jp303686m⟩. ⟨hal-00707677⟩

Lomig Hamon, Nicolas Heymans, P. L. Llewellyn, V. Guillerm, Aziz Ghoufi, et al.. Separation of CO2/CH4 mixtures in the mesoporous MIL-100(Cr) MOF : experimental and modelling approaches. Dalton Transactions, Royal Society of Chemistry, 2012, 41 (14), pp.4052. ⟨10.1039/c2dt12102f⟩. ⟨hal-00714283⟩

Florent Goujon, Aziz Ghoufi, Patrice Malfreyt, D. J. Tildesley. Frictional forces in polyelectrolyte brushes: effects of sliding velocity, solvent quality and salt. Soft Matter, Royal Society of Chemistry, 2012, 8 (17), pp.4635-4644. ⟨10.1039/C2SM07450H⟩. ⟨hal-00711757⟩

Aziz Ghoufi, Patrice Malfreyt. Coarse grained simulations of the electrolytes at the water-air interface from Many Body Dissipative Particle Dynamics. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.787-791. ⟨10.1021/ct200833s⟩. ⟨hal-00786130⟩

Aziz Ghoufi, Patrice Malfreyt. Calculation of the surface tension and pressure components from a non-exponential perturbation method of the thermodynamic route.. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.024104. ⟨10.1063/1.3676056⟩. ⟨hal-00688052⟩

Aziz Ghoufi, Ivanne Hureau, Ronan Lefort, Denis Morineau. Hydrogen-Bond-Induced Supermolecular Assemblies in a Nanoconfined Tertiary Alcohol. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (36), pp.17761-17767. ⟨10.1021/jp205943p⟩. ⟨hal-00713912⟩

Rémi Busselez, Ronan Lefort, Aziz Ghoufi, Brigitte Beuneu, Bernhard Frick, et al.. The non-Gaussian dynamics of glycerol. Journal of Physics: Condensed Matter, IOP Publishing, 2011, 23 (50), pp.5102. ⟨10.1088/0953-8984/23/50/505102⟩. ⟨hal-00697059⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (17), pp.8670-8683. ⟨10.1021/jp1117213⟩. ⟨hal-00713070⟩

Aziz Ghoufi, Patrice Malfreyt. Mesoscale modeling of the water liquid-vapor interface : A surface tension calculation. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2011, 83 (5), pp.051601. ⟨10.1103/PHYSREVE.83.051601⟩. ⟨hal-00713078⟩

Pascal G. Yot, Quintian Ma, Julien Haines, Qingyuan Yang, Aziz Ghoufi, et al.. Large breathing of the MOF MIL-47(VIV) under mechanical pressure: A joint experimental-modelling exploration. Chemical Science , The Royal Society of Chemistry, 2011, 3, pp.1100-1104. ⟨10.1039/C2SC00745B⟩. ⟨hal-00654130⟩

Lomig Hamon, Aziz Ghoufi, Laetitia Oliviero, Arnaud Travert, Jean-Claude Lavalley, et al.. Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (5), pp.2047. ⟨10.1021/jp1092724⟩. ⟨hal-00607870⟩

Frédéric Biscay, Aziz Ghoufi, Patrice Malfreyt. Surface tension of water-alcohol mixtures from Monte Carlo simulations.. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (4), pp.044709. ⟨10.1063/1.3544926⟩. ⟨hal-00711644⟩

Aziz Ghoufi, Denis Morineau, Ronan Lefort, Patrice Malfreyt. Configurational temperature and local properties of the anisotropic Gay-Berne liquid crystal model: applications to the isotropic liquid/vapor interface and isotropic/nematic transition.. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (3), pp.034116. ⟨10.1063/1.3516519⟩. ⟨hal-00711631⟩

Aziz Ghoufi, Patrice Malfreyt. Local pressure components and surface tension of spherical interfaces. Thermodynamic versus mechanical definitions. I. A mesoscale modeling of droplets. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (10), pp.4105. ⟨10.1063/1.3632991⟩. ⟨hal-00714090⟩

Aziz Ghoufi, Denis Morineau, Ronan Lefort, Ivanne Hureau, Leita Hennous, et al.. Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (7), pp.074104. ⟨10.1063/1.3554641⟩. ⟨hal-00607878⟩

Irena Deroche, Sébastien Rives, Q.Y. Yang, Aziz Ghoufi, Naseem Ramsahye, et al.. Exploration of the Long-Chain N-Alkanes Adsorption and Diffusion in the MOF-Type MIL-47 (V) Material by Combining Experimental and Molecular Simulation Tools. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (28), pp.13868-13876. ⟨10.1021/jp2039527⟩. ⟨hal-00607900⟩

Frédéric Biscay, Aziz Ghoufi, Patrice Malfreyt. Adsorption of n-alkane vapours at the water surface. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13, pp.11308-11316. ⟨10.1039/C0CP02511A⟩. ⟨hal-00713133⟩

Frédéric Biscay, Aziz Ghoufi, Patrice Malfreyt. Calculation of the surface tension of alcohol + water mixtures from Monte Carlo simulations. Journal of Physical Chemistry B, American Chemical Society, 2010, 134 (4), pp.044709. ⟨hal-00481117⟩

Aziz Ghoufi, Patrice Malfreyt. Numerical evidence of the formation of a thin microscopic film of methane at the water surface: a free energy calculation.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.5203--5205. ⟨10.1039/b924886b⟩. ⟨hal-01072094⟩

Aziz Ghoufi, Patrice Malfreyt. Calculation of the surface tension from multibody dissipative particle dynamics and Monte Carlo methods.. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2010, 82, pp.016706. ⟨10.1103/PhysRevE.82.016706⟩. ⟨hal-00914996⟩

Aziz Ghoufi, Guillaume Maurin. Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (14), pp.6496. ⟨10.1021/jp911484g⟩. ⟨hal-00474409⟩

Aziz Ghoufi, Denis Morineau, Ronan Lefort, Patrice Malfreyt. Toward a Coarse Graining/All Atoms Force Field (CG/AA) from a Multiscale Optimization Method: An Application to the MCM-41 Mesoporous Silicates. Journal of Chemical Theory and Computation, American Chemical Society, 2010, 6 (10), pp.3212-3222. ⟨10.1021/ct100169r⟩. ⟨hal-00477686⟩

H. Jobic, Nilton Rosenbach, Aziz Ghoufi, D. Kolokolov, Pascal G. Yot, et al.. Unusual Chain Length Dependence of n-Alkanes diffusion in the Metal Organic Framework MIL-47(V) : the Blowgun effect. Chemistry - A European Journal, Wiley-VCH Verlag, 2010, 16 (34), pp.10337. ⟨10.1002/chem.201001521⟩. ⟨hal-00518337⟩

Aziz Ghoufi, Guillaume Maurin, Gerard Ferey. Physics behind the guest assisted structural transitions of a Porous Metal-Organic Framework material. Journal of Physical Chemistry Letters, American Chemical Society, 2010, 1 (19), pp.2810-2815. ⟨10.1021/jz1011274⟩. ⟨hal-00518346⟩

Nilton Rosenbach, Aziz Ghoufi, Irena Deroche, P. L. Llewellyn, Thomas Devic, et al.. Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal organic frameworks : A combination of molecular simulations and microcalorimetry/gravimetry measurements. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.6428. ⟨10.1039/c001173h⟩. ⟨hal-00518185⟩

Lomig Hamon, P. L. Llewellyn, Thomas Devic, Aziz Ghoufi, G. Clet, et al.. Co-adsorption and Separation of CO2-CH4 Mixtures in the Highly Flexible MIL-53(Cr) MOF. Journal of the American Chemical Society, American Chemical Society, 2009, 131 (47), pp.17490. ⟨10.1021/ja907556q⟩. ⟨hal-00474372⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulaitons using the Anisotropic United Atom model. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 111, pp.6132-6147. ⟨hal-00359033⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Monte Carlo simulations of the pressure dependence of the water-acid gas interfacial tensions.. Journal of Physical Chemistry B, American Chemical Society, 2009, 113, pp.14277-14290. ⟨hal-00477644⟩

Qing Ji, Ronan Lefort, Aziz Ghoufi, Denis Morineau. Pore dimensionality effects on the dynamics of a nanoconfined liquid-crystal. Chemical Physics Letters, Elsevier, 2009, 482 (4-6), pp.234-238. ⟨10.1016/j.cplett.2009.10.021⟩. ⟨hal-00665641⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Monte Carlo calculation of the methane-water interfacial tension at high pressures. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (12), pp.124707. ⟨10.1063/1.3236390⟩. ⟨hal-00665475⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects?. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (18), pp.184710. ⟨10.1063/1.3132708⟩. ⟨hal-00665326⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Monte Carlo calculations of the methane-water interfacial tension at high pressures. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.124707. ⟨hal-00477635⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects ?. Journal of Chemical Physics, American Institute of Physics, 2009, 130, pp.184710. ⟨hal-00359035⟩

Aziz Ghoufi, L. Gaberova, Dominique Vincent, J. Rouquerol, P. L. Llewellyn, et al.. Coadsorption of CO2, CH4 and their binary mixture in NaY: a combination of molecular simulation with gravimetry-manometry measurements and microcalorimetry. Microporous and Mesoporous Materials, Elsevier, 2009, 119 (1-3), pp.117. ⟨10.1016/j.micromeso.2008.10.014⟩. ⟨hal-00474359⟩

Fabrice Salles, Hervé Jobic, Aziz Ghoufi, P. L. Llewellyn, C. Serre, et al.. Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr). Angewandte Chemie International Edition, Wiley-VCH Verlag, 2009, 48 (44), pp.8335. ⟨10.1002/anie.200902998⟩. ⟨hal-00474365⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Surface tensions of linear and branched alkanes from Monte Carlo simulations using the Anisotropic United Atom (AUA) model. Journal of Physical Chemistry B, American Chemical Society, 2008, 112, pp.13885-13897. ⟨hal-00342620⟩

Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Expressions for local contributions to the surface tension from the virial route. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2008, 77, pp.031601. ⟨hal-00295146⟩

Carlos Nieto-Draghi, Anthony Bocahut, Benoît Creton, Pascal Have, Aziz Ghoufi, et al.. Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline. Molecular Simulation, Taylor & Francis, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩. ⟨hal-00515029⟩

Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Multiple Histogram Reweighting method for the surface tension calculation.. Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.154718. ⟨hal-00295150⟩

Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Surface tension of water and acid gazes from Monte Carlo simulations. Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.154716. ⟨hal-00295151⟩

F. Salles, Aziz Ghoufi, Guillaume Maurin, R. Bell, C. Mellot-Draznieks, et al.. Molecular dynamics simulations of breathing MOFs: Structural transformations of MIL-53(Cr) upon thermal activation and CO2 adsorption. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2008, 47, pp.8784. ⟨10.1002/anie.200803067⟩. ⟨hal-00335192⟩

Nilton Rosenbach, Hervé Jobic, Aziz Ghoufi, Fabrice Salles, Guillaume Maurin, et al.. Combined Quasi-Elastic Neutron Scattering and Molecular Dynamics study of methane diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr),. Angewandte Chemie, Wiley-VCH Verlag, 2008, 47, pp.6611. ⟨10.1002/anie.200801748⟩. ⟨hal-00335180⟩

Aziz Ghoufi, P. Archirel, Jean-Pierre Morel, Nicole Morel-Desrosiers, A. Boutin, et al.. Methodology for the calculation of the potential of mean force for a cation-pi complex in water. ChemPhysChem, Wiley-VCH Verlag, 2007, 8 (11), pp.1648-1656. ⟨hal-00187793⟩

C. Ibergay, Aziz Ghoufi, F. Goujon, P. Ungerer, A. Boutin, et al.. 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, American Physical Society, 2007, 75, pp.051602. ⟨hal-00145222⟩

Aziz Ghoufi, Laure Pison, Jean-Pierre Morel, Nicole Morel-Desrosiers, Christine Bonal, et al.. Computational and Experimental Investigations of Supramolecular assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces. Journal of Physical Chemistry B, American Chemical Society, 2007, 111 (11478-11485), 7 p. ⟨hal-00293450⟩

C. Ibergay, Aziz Ghoufi, F. Goujon, P. Ungerer, A. Boutin, et al.. 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, American Physical Society, 2007, 75, pp.051602. ⟨hal-00152854⟩

Aziz Ghoufi, Patrice Malfreyt. Calculation of the potential of mean force from molecular dynamics simulations using different methodologies: An application to the determination of the binding thermodynamic properties of an ion-pair. Molecular Physics, Taylor & Francis, 2006, 104, pp.3787-3799. ⟨hal-00137022⟩

Aziz Ghoufi, Patrice Malfreyt. Entropy and enthalpy calculations from the Perturbation and Integration Thermodynamics methods using molecular dynamics simulations: Applications to the calculation of hydration and association thermodynamic properties. Molecular Physics, Taylor & Francis, 2006, 104, pp.2929-2943. ⟨hal-00342612⟩

Aziz Ghoufi, Patrice Malfreyt. Calculation of the absolute thermodynamic properties of association of host-guest systems from the intermolecular potential of mean force. Journal of Chemical Physics, American Institute of Physics, 2006, 125, pp.224503-1. ⟨hal-00342614⟩

Aziz Ghoufi, Jean-Pierre Morel, Nicole Morel-Desrosiers, Patrice Malfreyt. MD simulations of the binding of alcohols and diols by a calixarene in water: connections between microscopic and macroscopic properties.. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (49), pp.23579-23587. ⟨hal-00159711⟩

Aziz Ghoufi, Christine Bonal, Jean-Pierre Morel, Nicole Morel-Desrosiers, Patrice Malfreyt. Structures and energetics of complexes of the p-sulfonatocalix[4]arene with ammonium, alkylammonium and tetraalkylammonium cations in water using molecular dynamics simulations.. Journal of Physical Chemistry B, American Chemical Society, 2004, 108 (16), pp.5095-5104. ⟨hal-00159716⟩

Aziz Ghoufi, Christine Bonal, Jean-Pierre Morel, Nicole Morel-Desrosiers, Patrice Malfreyt. Gibbs free energy perturbation calculations: an application to the binding of alkylammonium cations by a water-soluble calixarene.. Journal of Physical Chemistry B, American Chemical Society, 2004, 108 (31), pp.11744-11752. ⟨hal-00159714⟩

Aîcha Jani, B. Malfait, Mark Busch, Benedikt Mietner, Jacques Ollivier, et al.. Dynamics of Water Confined in Mesopores with Variable Surface Interaction. Journées de la Matière Condensée, Aug 2021, Rennes, France. ⟨hal-03385973⟩

Aicha Jani, Ramona Mhanna, Benedikt Mietner, Mark Busch, Jean-Marc Zanotti, et al.. Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores,. InterPore2020, Aug 2020, Online, China. ⟨hal-03076696⟩

Denis Morineau, Aicha Jani, Ramona Mhanna, Sujeet Dutta, Ronan Lefort, et al.. Binary solvents in nanoporous confinement: how different are they?”. InterPore2019, May 2019, Valencia, Spain. ⟨hal-02368460⟩

Lucas Garnier, Rigoberto Castro -Beltran, Arnaud Saint-Jalmes, Hervé Lhermite, Eric Gicquel, et al.. Polymer Resonators for Thermodynamics Fatty Acids Changing State Detection. PIERS PhotonIcs & Electromagnetics Research Symposium, Jun 2019, Rome, Italy. ⟨hal-01979422⟩

Bruno Bêche, Qingyue Li, Véronique Vié, Lucas Garnier, Hervé Lhermite, et al.. Investigating the Detection of Lipids gel/fluid Phase Transition by Change of Scattering Light and Coupling Factor into Optical Microresonators. OPAL' 2018 - First International Conference on Optics, Photonics and Lasers proceeding, pp. 10-12,, May 2018, Barcelone, Spain. ⟨hal-01645849v3⟩

Ramona Mhanna, Abdel Razzak Abdel Hamid, Sujeet Dutta, Ronan Lefort, Aziz Ghoufi, et al.. Revealing the micro-phase-separated state of binary fluids confined in nanocapillaries: Only neutron could do that!. Journées de la Diffusion Neutronique 2017, May 2017, Carry Le Rouet, France. ⟨hal-01576269⟩

Koorosh Esteki, Adriana Predoi-Cross, Hossein Naseri, Sergey Ivanov, Aziz Ghoufi, et al.. Experimental and theoretical line parameters for self-and H2-broadened transitions in the first overtone band of CO. ASA - HITRAN 2016 Conference, Aug 2016, Reims, France. ⟨hal-01370806⟩

Denis Morineau, Ronan Lefort, Abdel Razzak Abdel Hamid, Ramona Mhanna, Sujeet Dutta, et al.. MICROPHASE SEPARATION OF BINARY LIQUIDS CONFINED IN CYLINDRICAL NANOPORES. 6th WORKSHOP NIMS – UR1 – CNRS – Saint Gobain, Oct 2016, Fukuoka, Japan. ⟨hal-01576249⟩

Denis Morineau, Ronan Lefort, Abdel Razzak Abdel Hamid, Ramona Mhanna, Sujeet Dutta, et al.. Core-shell tubular structures of binary liquids confined in cylindrical nanopores. 8th International Conference on Porous Media & Annual Meeting, May 2016, Cincinnati, United States. ⟨hal-01576246⟩

Abdel Abdelhamid, C. Alba-Simionesco, B. Frick, Aziz Ghoufi, Ronan Lefort, et al.. Mesoscopic order of bulk and nanoconfined H-bonded binary liquid mixtures. "Structure of disordered systems" opening celebration of the new 7C2 spectrometer, Sep 2013, Saclay, France. ⟨hal-00926794⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension of water-gas mixtures from Monte Carlo Simulations. PPEPPD, Properties and Phase Equilibria for Product and Process Design,, May 2010, Suzhou, China. ⟨hal-00482011⟩

N. Rosenbach, H. Jobic, Aziz Ghoufi, D. Kolokolov, P. Yot, et al.. Diffusion of short n-alkanes in rigid MIL-47(V) and flexible MIL-53(Cr) metal organic frameworks. IIZC-IMMS 2010, 6th International Zeolite Conference & 7th International Mesostructures Materials, Jul 2010, Sorrento, Italy. ⟨hal-00471560⟩

F. Salles, H. Jobic, Aziz Ghoufi, T. Devic, C. Serre, et al.. Diffusion of H2, alkanes and CO2 in rigid and flexible metal-organic framework materials using a combination of molecular dynamics and neutron scattering measurements. Fundamentals and Adsorption, FOA10, May 2010, Awaji, Osaka, Japan. ⟨hal-00471526⟩

Frédéric Biscay, Aziz Ghoufi, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension of binary mixtures at high pressures from Monte Carlo simulations. Thermodynamics 2009, 2009, Londres, France. ⟨hal-00477760⟩

Denis Morineau, Gilbert Chahine, Ronan Lefort, Mohammed Guendouz, Aziz Ghoufi, et al.. Physical properties of liquid-crystal / porous silicon hybrid nanomaterials. 3rd International Conference on Transparent Optical Networks - Mediterranean Winter (ICTON-MW'09), Dec 2009, Angers, France. ⟨hal-00978502⟩

Lomig Hamon, Alexandre Vimont, Christian Serre, Thomas Devic, Aziz Ghoufi, et al.. Study of Hydrogen sulphide adsorption on MIL-47(V) and MIL-53(Al,Cr,Fe) Metal Organic Frameworks by isotherms measurements and in-situ IR experiments. 8 thInternational Symposium on the Characterisation of Porous Solids, 2009, Edinbourg, United Kingdom. ⟨hal-00670851⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension of water-acid gases binary mixtures from Monte Carlo simulations. First Congress of the Federation of Environmental research,, Oct 2008, France. ⟨hal-00342640⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension of water-CO2 and water-H2S binary mixtures from Monte Carlo simulations. 23 rd European Symposium on Applied Thermodynamics, May 2008, Cannes, France. ⟨hal-00342645⟩

Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Calculation of the surface tension and its long range corrections. Thermodynamics, Sep 2007, Rueil-Malmaison, France. ⟨hal-00342637⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Patrice Malfreyt. Calcul de tensions interfaciales d'hydrocarbures à l'aide de simulations de type Monte-Carlo. 9èmes Journées Francophones des Jeunes Physico-Chimistes, May 2007, Maubuisson, France. ⟨hal-00342638⟩

Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Multiple Histogram Reweighting for the surface tension calculation. Thermodynamics 2007, Sep 2007, Rueil-Malmaison, France. ⟨hal-00342644⟩

Frédéric Biscay, Aziz Ghoufi, Florent Goujon, Véronique Lachet, Patrice Malfreyt. Surface tension calculation of alkanes and alkylbenzenes using the anisotropic united atom model. Thermodynamics 2007, Sep 2007, Rueil-Malmaison, France. ⟨hal-00342643⟩

Cyrille Ibergay, Aziz Ghoufi, Florent Goujon, Patrice Malfreyt, Philippe Ungerer, et al.. Calculation of the surface tension of n-alkanes using molecular simulations: operational expressions and long range corrections.. Molecular simulation of equilibrium properties, A seminar celebrating the 10 th anniversary of the GIBBS Software, Mar 2006, Rueil-Malmaison, France. ⟨hal-00342636⟩

Aziz Ghoufi, Patrice Malfreyt. Methodology for the calculation of the absolute and relative thermodynamic properties (hydration, binding). Seventh Liblice Conference on the Statistical Mechanics of Liquids, May 2006, Lednice, Czech Republic. ⟨hal-00342642⟩

Aziz Ghoufi, Patrice Malfreyt. Nouvelles approches dans les méthodes de perturbation et de potentiel de force moyenne pour le calcul de grandeurs thermodynamiques d'association.. 8ème Journées Francophones des Jeunes Physico-Chimistes, Sep 2005, Marly le Roi, France. ⟨hal-00342634⟩

Aziz Ghoufi, Jean-Pierre Morel, Nicole Morel-Desrosiers, Patrice Malfreyt. Calcul des grandeurs d'association par la méthode du potentiel de forces moyennes: application à la complexation d'un calixarène par les ions lanthane et tétraalkylammonium. Journées du GDR PRACTIS "Physicochimie des actinides et autres radioéléments en solutions et aux interfaces", 2005, Avignon, France. ⟨hal-00011231⟩

Aziz Ghoufi, Patrice Malfreyt. Calculating ΔΔrG°, ΔΔrH° and ΔΔrS° from molecular simulations: Applications to the binding of inorganic cations by a macrocycle. Thermodynamics, Apr 2005, Coimbra, Portugal. ⟨hal-00342632⟩

Janine Emile, Olivier Emile, Aziz Ghoufi, Alain Moréac. Giant optical activity of sugar in thin soap films. Journées du C’Nano Nord Ouest, Nov 2013, Rennes, France. ⟨hal-01135914⟩

Aziz Ghoufi. Méthodologies de simulation moléculaire pour le calcul de grandeurs thermodynamiques d'association : théorie et application à différents types de complexes. Chimie analytique. Université Blaise Pascal - Clermont-Ferrand II, 2006. Français. ⟨NNT : 2006CLF21655⟩. ⟨tel-00691202⟩