{"id":25,"date":"2013-01-23T22:23:29","date_gmt":"2013-01-23T22:23:29","guid":{"rendered":"http:\/\/tim.univ-bpclermont.fr\/apadua\/?page_id=25"},"modified":"2026-03-02T15:10:43","modified_gmt":"2026-03-02T14:10:43","slug":"papers","status":"publish","type":"page","link":"https:\/\/perso.ens-lyon.fr\/agilio.padua\/publications\/papers\/","title":{"rendered":"Scientific Papers"},"content":{"rendered":"

Google Scholar<\/a> | ORCID<\/a> | ResearcherID<\/a><\/p>\n

2026<\/h2>\n
    \n
  1. N. Scaglione, A.A.H. Padua, M. Costa Gomes,
    \nSelective SO2<\/sub> absorption using phosphonium carboxylate ionic liquids,
    \nFluid Phase Equil.<\/em> 605 (2026) 114687, DOI:     10.1016\/j.fluid.2026.114687<\/a><\/li>\n<\/ol>\n

    2025<\/h2>\n
      \n
    1. J.K. Tiongson, S.B. Ravindranath, V. Piacentini, A.A.H. P\u00e1dua, M. Forysth, F. Chen, L.A. O’Dell,
      \nProbing interactions and dynamics in ether-functionalized ionic liquid electrolytes using 17O NMR spectroscopy and molecular modelling,
      \nJ. Mol. Liq.<\/em> (2025) 128411, DOI:       10.1016\/j.molliq.2025.128411<\/a><\/li>\n
    2. H. Pung, C.Y. Okada\u2010Junior, M. Sim\u00f5es Santos, M. Mirolo, I. Morfin, G. Chahine, J. Duchet\u2010Rumeau, J. Jacquemin, A. Padua, S. Livi, P. Rannou, M. Mar\u00e9chal,
      \nDynamic Mosaicity Modulates Ion Transport in Stimuli\u2010Responsive Liquid Crystal Electrolytes,
      \nAdv. Sci.<\/em> 12 (2025) e10610, DOI:       10.1002\/advs.202510610<\/a><\/li>\n
    3. B.R. de Moraes, A. Padua, R. Ando, M. Costa Gomes,
      \nSustainable and Simple Water\u2010Induced Separation of Ionic Liquid Mixtures,
      \nAngew. Chem. Int. Ed.<\/em> 137 (2025) e202503863, DOI:       10.1002\/anie.202503863<\/a><\/li>\n
    4. C.M. Correa, G. Legrand, C. Corsini, J. Avila, T. Divoux, S. Manneville, A. Padua, M. Costa Gomes,
      \nDeciphering the Stability of Porous Ionic Liquids: Flow Dynamics, Liquid Structure and Suspension Energetics,
      \nChemPhysChem<\/em> 26 (2025) e202401101, DOI:       10.1002\/cphc.202401101<\/a><\/li>\n
    5. F. Yang, A.A.H. Padua,
      \nVariable-Range PC-SAFT Parametrization for Accurate Modeling of Caloric Properties, Critical Temperature, and Critical Pressure: Normal Alkanes and Hydrogen,
      \nInd. Eng. Chem. Res.<\/em> 64 (2025) 9385-9395, DOI:       10.1021\/acs.iecr.5c00251<\/a><\/li>\n
    6. S.B. Ravindranath, J.S. Puelles, A. Padua, L.A. O’Dell, M. Armand, P. Howlett, M. Forsyth, F. Chen,
      \nMolecular insights into an ether-functionalised ionic liquid electrolyte with hydrogen-modified anions at electrode interfaces,
      \nJ. Mat. Chem. A<\/em> 12 (2025) 24051-24061, DOI:       10.1039\/D5TA02471D<\/a><\/li>\n
    7. I.E. Gunathilaka, S.A. Ferdousi, F. Chen, M. Armand, A.A.H. Padua, P.C. Howlett, M. Forsyth, L.A. O\u2019Dell,
      \nStudying the growth and morphology of metal microstructures in sodium metal batteries with ionic liquid electrolytes by operando 23Na NMR spectroscopy,
      \nNano Energy<\/em> 133 (2025) 110479, DOI:       10.1016\/j.nanoen.2024.110479<\/a><\/li>\n<\/ol>\n

      2024<\/h2>\n
        \n
      1. K.S. Fraysse, L. Huang, H. Li, R. Atkin, A. Padua, M. Armand, P.C. Howlett, M. Forsyth,
        \nOn the Parasitic Surface Adsorption of Pyrrolidinium and Phosphonium-based Ionic Liquids Preventing Accurate Differential Capacitance Measurements,
        \nJ. Electrochem. Soc.<\/em> 171 (2024) 106506, DOI:         10.1149\/1945-7111\/ad89ab<\/a><\/li>\n
      2. C.B. Braga, G. Perli, Q. Wang, L. Wylie, D.L. Bertuzzi, M.C.P. Soares, M.D. Ramos, J. Ruiz, A. Padua, D. Astruc, C. Ornelas,
        \nUnveiling Hierarchical Self\u2010Assembly of Triazolylferrocenyl Dendrimers: Producing Non\u2010Traditional Intrinsically Green Fluorescent Vesosomes for Nanotheranostics,
        \nAdv. Healthcare Materials<\/em> (2024) 2402888, DOI:         10.1002\/adhm.202402888<\/a><\/li>\n
      3. N. Scaglione, L. Wylie, A. Padua, M. Costa Gomes,
        \nImproved Reversible and Selective SO2 Absorption by a Stable Phosphonium Carboxylate Ionic Liquid,
        \nACS Sus. Chem. Eng.<\/em> 12 (2024) 10486-10497, DOI:         10.1021\/acssuschemeng.4c02659<\/a><\/li>\n
      4. G. Simon, J. Avila, A. Padua, M. Costa Gomes,
        \nMixing enthalpies of fluorinated precursors for textile industry in ionic liquids,
        \nChemRxiv<\/em> (2024), DOI:         10.26434\/chemrxiv-2024-7kqg1<\/a><\/li>\n
      5. N. Scaglione, J. Avila, A.A.H. Padua, M. Costa Gomes,
        \nTailored Carbon Dioxide Capacity in Carboxylate-Based Ionic Liquids,
        \nFaraday Disc.<\/em> (2024), DOI:         10.1039\/D4FD00052H<\/a><\/li>\n
      6. A. van den Bruinhorst, C. Corsini, G. Depraet\u00e8re, N. Cam, A. Padua, M. Costa Gomes,
        \nDeep Eutectic Solvents on a Tightrope: Balancing the Entropy and Enthalpy of Mixing,
        \nFaraday Disc.<\/em> (2024), DOI:         10.1039\/D4FD00048J<\/a><\/li>\n
      7. C. Corsini, C.M. Correa, N. Scaglione, M. Costa Gomes, A. Padua,
        \nHow Do Deep Eutectic Solvents Form Porous Liquids? The Example of Methyltriphenylphosphonium Bromide: Glycerol and ZIF-8,
        \nJ. Phys. Chem. B 128 (2024) 2481-2489, DOI:         10.1021\/acs.jpcb.3c08490<\/a><\/li>\n
      8. K. Goloviznina, E. Bakis, F. Philippi, N. Scaglione, T. Rekis, L. Laimina, M. Costa Gomes, A. Padua,
        \nAttraction Between Like Charged Ions in Ionic Liquids: Unveiling the Enigma of Tetracyanoborate Anions,
        \nJ. Phys. Chem. Lett.<\/em> 15 (2024) 248-253, DOI:         10.1021\/acs.jpclett.3c02983<\/a>
        \n        10.26434\/chemrxiv-2023-f3b4l<\/a><\/li>\n<\/ol>\n

        2023<\/h2>\n
          \n
        1. L. Wylie, G. Perli, J. Duchet-Rumeau, S. Livi, A.A. H. Padua,
          \nThermodynamics of Tri and Tetra-Epoxyimidazolium NTf2 Amine Polyaddition: A Theoretical Perspective,
          \nJ. Phys. Chem. B<\/em> 127 (2023) 11074-11082, DOI:           10.1021\/acs.jpcb.3c06554<\/a><\/li>\n
        2. L. Bou Tannous, M. Simoes Santos, Z. Gong, P.H. Haumesser, A. Benayad, A. Padua, A. Steinberger,
          \nThe effect of surface chemistry on the electrical double layer in a long-chain ionic liquid,
          \nLangmuir<\/em> 39 (2023) 16785-16796, DOI:           10.1021\/acs.langmuir.3c02123<\/a><\/li>\n
        3. J. Avila, C. Corsini, C.M. Correa, M. Rosenthal, A. Padua, M. Costa Gomes,
          \nPorous ionic liquids go green,
          \nACS Nano<\/em> 17 (2023) 19508-19513, DOI:           10.1021\/acsnano.3c06343<\/a><\/li>\n
        4. N. Scaglione, J. \u00c1vila, E. Bakis, A.A.H. Padua, M. Costa Gomes,
          \nAlkylphosphonium Carboxylate Ionic Liquids with Tuned Microscopic Structures and Properties,
          \nPCCP<\/em> 25 (2023) 15325-15339, DOI:           10.1039\/D3CP01009K<\/a><\/li>\n
        5. R. Clark, J. \u00c1vila, M. Costa Gomes, A.A.H. Padua,
          \nSolvation environments in porous ionic liquids determine selectivity in CO2 conversion to cyclic carbonates,
          \nJ. Phys. Chem. B<\/em> 127 (2023) 3266-3277, DOI:           10.1021\/acs.jpcb.2c08788<\/a><\/li>\n
        6. J. \u00c1vila, D. Lozano-Mart\u00edn, M. Sim\u00f5es Santos, Y. Zhang, H. Li, A. Padua, R. Atkin, M. Costa Gomes,
          \nEffect of ion structure on the physicochemical properties and gas absorption of surface active ionic liquids,
          \nPCCP<\/em> 25 (2023) 6808-6816, DOI:           10.1039\/D2CP05145A<\/a><\/li>\n<\/ol>\n

          2022<\/h2>\n
            \n
          1. L. Wylie, G. Perli, J. Avila, S. Livi, J. Duchet-Rumeau, M. Costa Gomes, A. Padua,
            \nTheoretical Analysis of Physical and Chemical CO2<\/sub> Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids,
            \nJ. Phys. Chem. B<\/em> 126 (2022) 9901-9910, DOI:             10.1021\/acs.jpcb.2c06630<\/a><\/li>\n
          2. G. Perli, L. Wylie, B. Demir, J.F. Gerard, A.A.H. Padua, M. Costa Gomes, J. Duchet-Rumeau, J. Baudoux, S. Livi,
            \nFrom the Design of Novel Tri- and Tetra-Epoxidized Ionic Liquid Monomers to the End-of-Life of Multifunctional Degradable Epoxy Thermosets,
            \nACS Sus. Chem. Eng.<\/em> 10 (2022) 15450-15466, DOI:             10.1021\/acssuschemeng.2c04499<\/a><\/li>\n
          3. S. Asensio-Delgado, M. Viar, A.A.H. Padua, G. Zarca, A. Urtiaga,
            \nUnderstanding the Molecular Features Controlling the Solubility Differences of R-134a, R-1234ze(E), and R-1234yf in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids,
            \nACS Sus. Chem. Eng.<\/em> 10 (2022) 15124-15134, DOI:             10.1021\/acssuschemeng.2c04561<\/a><\/li>\n
          4. J. Avila, R. Clark, A.A.H. Padua, M. Costa Gomes,
            \nPorous ionic liquids: beyond the bounds of free volume in a fluid phase,
            \nMater. Adv.<\/em> 3 (2022) 8848-8863, DOI:             10.1039\/d2ma00712f<\/a><\/li>\n
          5. J.B.B. Beckmann, D. Rauber, F. Philippi, K. Goloviznina, J.A. Ward-Williams, A.J. Sederman, M.D. Mantle, A. Padua, C.W.M. Kay, T. Welton, L.F. Gladden,
            \nMolecular Dynamics of Ionic Liquids from Fast-Field Cycling NMR and Molecular Dynamics Simulations,
            \nJ. Phys. Chem. B<\/em> 126 (2022) 7143-7158, DOI:             10.1021\/acs.jpcb.2c01372<\/a><\/li>\n
          6. Y. Ahmad, J.M. Andanson, P. Bonnet, N. Batisse, D. Claves, M. Dubois, A. Padua,
            \nFluorination effect on the solubility of C60<\/sub> in a bis(trifluoromethylsulfonyl)imide based ionic liquid,
            \nColl. Surf. A<\/em> 649 (2022) 129140, DOI:             10.1016\/j.colsurfa.2022.129140<\/a><\/li>\n
          7. M.E. Di Pietro, K. Goloviznina, A. van den Bruinhorst, G. de Araujo Lima e Souza, M. Costa Gomes, A.A.H. Padua, A. Mele,
            \nLithium Salt Effects on the Liquid Structure of Choline Chloride\u2013Urea Deep Eutectic Solvent,
            \nACS Sus. Chem. Eng.<\/em> 10 (2022) 11835-11845, DOI:             10.1021\/acssuschemeng.2c02460<\/a><\/li>\n
          8. F. Philippi, D. Rauber, O. Palumbo, K. Goloviznina, J. McDaniel, D. Pugh, S. Suarez, C.C. Fraenza, A. Padua, C.W.M. Kay, T. Welton,
            \nFlexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids,
            \nChem. Sci.<\/em> 13 (2022) 9176-9190, DOI:             10.1039\/d2sc03074h<\/a><\/li>\n
          9. E. Bakis, K. Goloviznina, I.C.M. Vaz, D. Sloboda, D. Habens, V. Valkovska, I. Klimenkovs, A. Padua, M. Costa Gomes,
            \nUnravelling free volume in branched-cation ionic liquids based on silicon,
            \nChem. Sci.<\/em> 13 (2022) 9062-9073, DOI:             10.1039\/d2sc01696f<\/a><\/li>\n
          10. K. Goloviznina, L.F. Lepre, S. Sabelle, A.A.H. P\u00e1dua, M. Costa Gomes*,
            \nEnhancement of the solubility of organic dyes in aqueous ionic solvents doped with surfactants,
            \nJ. Mol. Liquids<\/em> 357 (2022) 118958, DOI:             10.1016\/j.molliq.2022.118958<\/a><\/li>\n
          11. K. Goloviznina, Z. Gong, A.A.H. Padua,
            \nThe CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents,
            \nWIREs Comput. Mol. Sci.<\/em> 12 (2022) e1572, DOI:             10.1002\/wcms.1572<\/a><\/li>\n
          12. F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A.A.H. Padua, P.A. Hunt,
            \nCharge transfer and polarisability in ionic liquids: a case study,
            \nPCCP<\/em> 24 (2022) 3144-3162, DOI:             10.1039\/d1cp04592j<\/a><\/li>\n<\/ol>\n

            2021<\/h2>\n
              \n
            1. M. Simond, Y. Coulier, A.A.H. Padua, K. Ballerat-Busserolles, J.Y. Coxam,
              \nExcess Molar Enthalpies of Water + Primary Alkanolamines with a Common N\u2212C\u2212C\u2212O Skeleton,
              \nJ. Chem. Eng. Data<\/em> 66 (2021) 4206-4214, DOI:               10.1021\/acs.jced.1c00389<\/a><\/li>\n
            2. J. Avila, F. Lepre, K. Goloviznina, L. Guazzelli, C.S. Pomelli, C. Chiappe, A.A.H. Padua, M. Costa Gomes,
              \nImproved carbon dioxide absorption in double-charged ionic liquids,
              \nPCCP<\/em> 23 (2021) 23130-23140, DOI:               10.1039\/D1CP02080C<\/a><\/li>\n
            3. S.P.K. Pathirannahalage, N. Meftahi, A. Elbourne, A.C.G. Weiss, C.F. McConville, A. Padua, D.A. Winkler, M. Costa Gomes, T. Greaves, T.C. Le, Q.A. Besford, A.J. Christofferson,
              \nSystematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations,
              \nJ. Chem. Info. Model.<\/em> 61 (2021) 4521-4536, DOI:               10.1021\/acs.jcim.1c00794<\/a><\/li>\n
            4. L.F. Lepre, S. Sabelle, F. Beaumard, Floriane; A. Detroyer, M.C. Frantz, A.A.H. Padua, M.F. Costa Gomes,
              \nScreening ionic solvents for enhancing the solubility of water-insoluble natural dyes,
              \nInd. Eng. Chem. Res.<\/em> 60 (2021) 8555-8564, DOI:               10.1021\/acs.iecr.1c00785<\/a><\/li>\n
            5. O.S. Hammond, G. Simon, M.F. Costa Gomes, A.A.H. Padua,
              \nTuning the solvation of indigo in aqueous deep eutectics,
              \nJ. Chem. Phys.<\/em> 154 (2021) 224502, DOI:               10.1063\/5.0051069<\/a>
              \n              AIP Scilight<\/a> featured article.<\/li>\n
            6. J.S. Freeman, K. Goloviznina, H. Li, M. Saunders, G.G. Warr, A.A.H. P\u00e1dua, R. Atkin,
              \nAmbient energy dispersion and long-term Stabilisation of large graphene sheets from graphite using a surface energy matched ionic liquid, J. Ionic Liquids<\/em> 1 (2021) 100001, DOI:               10.1016\/j.jil.2021.100001<\/a><\/li>\n
            7. J. \u00c1vila, L.F. Lepre, C.S. Santini, M. Tiano, S. Denis-Quanquin, K.C. Szeto, A.A.H. Padua, M. Costa Gomes,
              \nHigh-performance porous ionic liquids for low pressure CO2<\/sub> capture,
              \nAngew. Chem. Int. Ed.<\/em> 60 (2021) 12876-12882, DOI:               10.1002\/anie.202100090<\/a><\/li>\n
            8. J. \u00c1vila, C. \u010cervinka, P.Y. Dugas, A.A.H. Padua, M.F. Costa Gomes,
              \nPorous ionic liquids: structure, stability and gas absorption mechanisms,
              \nAdv. Mater. Interfaces<\/em> 8 (2021) 2001982, DOI:               10.1002\/admi.202001982<\/a><\/li>\n
            9. K. Goloviznina, Z. Gong, M. Costa Gomes, A.A.H. Padua,
              \nExtension of the CL&P Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents,
              \nJ. Chem. Theory. Comput<\/em> 17 (2021) 1606-1617, DOI:               10.1021\/acs.jctc.0c01002<\/a>
              \nChemRxiv<\/em> (2020), DOI:               10.26434\/chemrxiv.12999524<\/a><\/li>\n
            10. Z. Gong, A.A.H. Padua,
              \nEffect of side chain modifications in imidazolium ionic liquids on the properties of the electrical double layer at a molybdenum disulfide electrode,
              \nJ. Chem. Phys.<\/em> 154 (2021) 084504, DOI:               10.1063\/5.0040172<\/a><\/li>\n
            11. M.E. Di Pietro, O.S. Hammond, A. van den Bruinhorst, A. Mannu, A.A.H. Padua, A. Mele, M.F. Costa Gomes,
              \nConnecting chloride solvation with hydration in deep eutectic systems,
              \nPhys. Chem. Chem. Phys.<\/em> 23 (2021) 107-111, DOI:               10.1039\/D0CP05843B<\/a><\/li>\n
            12. R. Mom*, B. Muries, P. Benoit, J. Robert-Paganin, S. R\u00e9ty, J.S. Venisse*, A.A.H. Padua, P. Label, D. Auguin*,
              \nVoltage-gating of aquaporins, a putative conserved safety mechanism during ionic stresses,
              \nFEBS Lett.<\/em> 595 (2021) 41-57, DOI:               10.1002\/1873-3468.13944<\/a><\/li>\n<\/ol>\n

              2020<\/h2>\n
                \n
              1. A. Massaro, J. \u00c1vila, K. Goloviznina I. Rivalta, C. Gerbaldi, M. Pavone, M.F. Costa Gomes, A.A.H. Padua,
                \nSodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields,
                \nPCCP<\/em> 22 (2020) 20114-20122, DOI:                 10.1039\/D0CP02760J<\/a><\/li>\n
              2. V. Alizadeh, F. Malberg, A.A.H. Padua, B. Kirchner,
                \nAre There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride\/Ethylene Glycol from Ab Initio Molecular Dynamics,
                \nJ. Phys. Chem. B<\/em> 124 (2020) 7433-7443, DOI:                 10.1021\/acs.jpcb.0c04844<\/a><\/li>\n
              3. K. Bernardino, K. Goloviznina, A.A.H. Padua, M.C.C. Ribeiro,
                \nIon Pair Free Energy Surface as a Probe of Ionic Liquid Structure,
                \nJ. Chem. Phys.<\/em> 152 (2020) 014103, DOI:                 10.1063\/1.5128693<\/a><\/li>\n
              4. P.B. Sanchez, S. Tsubaki, A.A.H. Padua, Y. Wada,
                \nKinetic analysis of microwave-enhanced cellulose dissolution in ionic solvents,
                \nPCCP<\/em> 22 (2020) 1003-1010, DOI:                 10.1039\/C9CP06239D<\/a><\/li>\n<\/ol>\n

                2019<\/h2>\n
                  \n
                1. X. Mao, P. Brown, C. \u010cervinka, G. Hazell, H. Li, Y. Ren, D. Chen, R. Atkin, J. Eastoe, I. Grillo, A.A.H. Padua, M.F. Costa Gomes*, T.A. Hatton*,
                  \nSelf-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces,
                  \nNature Materials<\/em> (2019), DOI:                   10.1038\/s41563-019-0449-6<\/a><\/li>\n
                2. K. Goloviznina, J.N. Canongia Lopes, M. Costa Gomes, A.A.H. P\u00e1dua*,
                  \nTransferable, Polarisable Force Field for Ionic Liquids,
                  \nJ. Chem. Theory Comput.<\/em> 15 (2019) 5858\u22125871, DOI:                   10.1021\/acs.jctc.9b00689<\/a>
                  \nChemRxiv<\/em> (2019), DOI:                   10.26434\/chemrxiv.8845526<\/a><\/li>\n
                3. L.F. Lepre, D. Andr\u00e9, S. Denis-Quanquin, A. Gautier, A.A.H. Padua, M.F. Costa Gomes*,
                  \nIonic liquids can enable the recycling of fluorinated greenhouse gases,
                  \nACS Sus. Chem. Eng.<\/em> 7 (2019) 16900-16906, DOI:                   10.1021\/acssuschemeng.9b04214<\/a><\/li>\n
                4. L.F. Lepre, M. Costa Gomes, A.A.H. P\u00e1dua, R.A. Ando, M.C.C. Ribeiro*,
                  \nOn the Regular Behavior of a Binary Mixture of Ionic Liquids,
                  \nJ. Phys. Chem. B<\/em> 123 (2019) 6579\u22126587, DOI:                   10.1021\/acs.jpcb.9b04724<\/a><\/li>\n
                5. V. Alizadeh, D. Geller, F. Malberg, P.B. S\u00e1nchez, A.A.H. P\u00e1dua, B. Kirchner*,
                  \nStrong microheterogeneity in novel deep eutectic solvents,
                  \nChemPhysChem<\/em> 20 (2019) 1786-1792, DOI:                   10.1002\/cphc.201900307<\/a><\/li>\n
                6. L.F. Lepre, L. Pison, I. Otero, A. Gautier, J. Devemy, P. Husson, A.A.H. P\u00e1dua, M. Costa Gomes*,
                  \nUsing hydrogenated and perfluorinated gases to probe the interactions and structure of fluorinated ionic liquids,
                  \nPCCP<\/em> 21 (2019) 8865-8873, DOI:                   10.1039\/c9cp00593e<\/a><\/li>\n
                7. E. Bordes, B. Morcos, D. Bourgogne, J.M. Andanson, P.O. Bussiere, C.C. Santini, A. Benayad, M.F. Costa Gomes, A.A.H. Padua*,
                  \nDispersion and stabilisation of exfoliated graphene in ionic liquids,
                  \nFront. Chem. \u2013 Green Sus. Chem.<\/em> 7 (2019) 223, DOI:                   10.3389\/fchem.2019.00223<\/a><\/li>\n<\/ol>\n

                  2018<\/h2>\n
                    \n
                  1. M. Polaskova*, R. Cermak, Z. Polasek, S. Commereuc, V. Verney, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                    \nInfluence of Ionic Liquids on the Morphology of Corn Flour\/Polyester Mixtures,
                    \nStarch<\/em> 70 (2018) 1700233, DOI                     10.1002\/star.201700233<\/a><\/li>\n
                  2. E. Bolimowska, F. Castiglione, J. Devemy, E. Rouault, A. Mele, A.A.H. P\u00e1dua, C.C. Santini*,
                    \nInvestigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2\u2011Doped Ionic Liquid\u2013Vinylene Carbonate Mixture,
                    \nJ. Phys. Chem. B<\/em> 122 (2018) 8560-8569, DOI                     10.1021\/acs.jpcb.8b05231<\/a><\/li>\n
                  3. M.F. Costa Gomes*, L. Pison, C. Cervinka, A.A.H. P\u00e1dua,
                    \nPorous ionic liquids or liquid metal-organic frameworks?
                    \nAngew. Chem. Int. Ed.<\/em> 57 (2018) 11909-11912, DOI                     10.1002\/anie.201805495<\/a><\/li>\n
                  4. P.B. S\u00e1nchez*, B. Gonz\u00e1lez, J. Salgado, A.A.H. P\u00e1dua, J. Garc\u00eda,
                    \nCosolvent effect on physical properties of [C1C1Im][DMP] and some insights on cellulose dissolution,
                    \nJ. Mol. Liq.<\/em> 265 (2018) 114-120, DOI                     10.1016\/j.molliq.2018.04.064<\/a><\/li>\n
                  5. Z. Sun*, Y. Zhang, H. Yu, C. Yan, Y. Liu, S. Hong, H. Tao, A.W. Robertson, Z. Wang*, A.A.H. P\u00e1dua,
                    \nNew Solvent-Stabilized Few-Layer Black Phosphorus for Antibacterial Applications,
                    \nNanoscale<\/em> 10 (2018) 12543-12553, DOI                     10.1039\/c8nr03513j<\/a><\/li>\n
                  6. E. Bordes, L. Douce, E. Quitevis, A.A.H. P\u00e1dua*, M.F. Costa Gomes*,
                    \nIonic liquids at the surface of graphite: wettability and structure,
                    \nJ. Chem. Phys.<\/em> 148 (2018) 193840, DOI                     10.1063\/1.5010604<\/a>
                    \n                    AIP Scilight<\/a> featured article.<\/li>\n
                  7. J.M.P. Fran\u00e7a, M.J.V. Louren\u00e7o, S.M.S. Murshed, A.A.H. P\u00e1dua, C.A. Nieto de Castro*,
                    \nThermal Conductivity of Ionic Liquids and IoNanofluids and their Feasibility as Heat Transfer Fluids,
                    \nInd. Eng. Chem. Res.<\/em> 57 (2018) 6516-6529, DOI                     10.1021\/acs.iecr.7b04770<\/a><\/li>\n
                  8. E. Bordes, J. Szala-Bilnik, A.A.H. P\u00e1dua*,
                    \nExfoliation of graphene and fluorographene in molecular and ionic liquids,                     arXiv:1705.05616<\/a>
                    \nFaraday Disc.<\/em> 206 (2018) 61-75, DOI                     10.1039\/C7FD00169J<\/a><\/li>\n<\/ol>\n

                    2017<\/h2>\n
                      \n
                    1. E. Bordes, A.J.L. Costa, J. Szala-Bilnik, J.M. Andanson, J.M.S.S. Esperan\u00e7a, M.F. Costa Gomes, J.N. Canongia Lopes*, A.A.H. P\u00e1dua*,
                      \nPolycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids,
                      \nPCCP<\/em> 19 (2017) 27694-27703, DOI                       10.1039\/C7CP04932C<\/a><\/li>\n
                    2. M. Costa Gomes*, L. Pison, A.A.H. P\u00e1dua,
                      \nExperimental study of the interactions of fullerene with ionic liquids,
                      \nACS Symp. Ser.<\/em> 1250 (2017) 273-281, DOI                       10.1021\/bk-2017-1250.ch012<\/a><\/li>\n
                    3. P.B. S\u00e1nchez, J. Garc\u00eda, A.A.H. P\u00e1dua*,
                      \nStructural effects on dynamic and energetic properties of mixtures of ionic liquids and water,
                      \nJ. Mol. Liq.<\/em> 242 (2017) 204-212, DOI                       10.1016\/j.molliq.2017.06.109<\/a><\/li>\n
                    4. J. Fran\u00e7a, C.A. Nieto de Castro, A.A.H. P\u00e1dua*,
                      \nMolecular interactions and thermal transport in ionic liquids with carbon nanomaterials,
                      \nPCCP<\/em> 19 (2017) 17075-17087, DOI:                       10.1039\/C7CP01952A<\/a><\/li>\n
                    5. A.A.H. P\u00e1dua,
                      \nResolving dispersion and induction components for polarisable molecular simulations of ionic liquids,                       arXiv:1703.01540<\/a>
                      \nJ. Chem. Phys.<\/em> 146 (2017) 204501, DOI:                       10.1063\/1.4983687<\/a><\/li>\n
                    6. L. Lepre, J. Szala-Bilnik, L. Pison, M. Traikia, A.A.H. P\u00e1dua, R. Ando, M.F. Costa Gomes*,
                      \nCan the tricyanomethanide anion improve CO2<\/sub> absorption by acetate-based ionic liquids?
                      \nPCCP<\/em> 19 (2017) 12431-12440, DOI:                       10.1039\/C7CP01559C<\/a><\/li>\n
                    7. A. Korotkevich, D.S. Firaha*, A.A.H. P\u00e1dua, B. Kirchner*,
                      \nAb initio molecular dynamics simulations of SO2<\/sub> solvation in choline chloride\/glycerol deep eutectic solvent,
                      \nFluid Phase Eq.<\/em> 448 (2017), 59-68, DOI:                       10.1016\/j.fluid.2017.03.024<\/a><\/li>\n
                    8. V. Sresht, A. Govind Rajan, E. Bordes, M.S. Strano, A.A.H. P\u00e1dua*, D. Blankschtein*,
                      \nQuantitative modeling of MoS2<\/sub>-solvent interfaces: Predicting contact angles and exfoliation performance using molecular dynamics,
                      \nJ. Phys. Chem. C<\/em> 121 (2017) 9022-9031, DOI:                       10.1021\/acs.jpcc.7b00484<\/a><\/li>\n
                    9. P.B. Sanchez, M. Traikia, A. Dequidt, A.A.H. P\u00e1dua*, J. Garcia,
                      \nMolecular understanding of pyridinium ionic liquids as absorbents with water as refrigerant for use in heat pumps,
                      \nAIChE J.<\/em> 63 (2017) 3523-3531, DOI:                       10.1002\/aic.15690<\/a><\/li>\n
                    10. D. Almantariotis, A.S. Pensado, H.Q.N. Gunaratne, C. Hardacre, A.A.H. P\u00e1dua, J.Y. Coxam, M.F. Costa Gomes*,
                      \nInfluence of fluorination on the solubilities of carbon dioxide, ethane and nitrogen in 1-n<\/i>-fluoro-alkyl-3-methylimidazolium bis(n<\/i>-fluoroalkylsulfonyl)amide ionic liquids,
                      \nJ. Phys. Chem. B<\/em> 121 (2017) 426-436, DOI:                       10.1021\/acs.jpcb.6b10301<\/a><\/li>\n<\/ol>\n

                      2016<\/h2>\n
                        \n
                      1. A. Govind Rajan, V. Sresht, A.A.H. P\u00e1dua, M.S. Strano, D. Blankschtein*,
                        \nDominance of dispersion interactions and entropy over electrostatics in determining the wettability and friction of two-dimensional MoS2<\/sub> surfaces,
                        \nACS Nano<\/em> 10 (2016) 9145-9155, DOI:                         10.1021\/acsnano.6b04276<\/a><\/li>\n
                      2. J. Szala-Bilnik, M.F. Costa Gomes, A.A.H. P\u00e1dua*,
                        \nSolvation of C60<\/sub> fullerene and C60<\/sub>F48<\/sub> fluorinated fullerene in molecular and ionic liquids,
                        \nJ. Phys. Chem. C<\/em> 120 (2016) 19396\u201319408, DOI:                         10.1021\/acs.jpcc.6b05140<\/a><\/li>\n
                      3. L.F. Lepre, J. Szala-Bilnik, M. Traikia, A.A.H. P\u00e1dua, R.A. Ando, M.F. Costa Gomes*,
                        \nTailoring the properties of acetate-based ionic liquids using the tricyanomethanide anion,
                        \nPhys. Chem. Chem. Phys.<\/em> 18 (2016) 23285-23295, DOI:                         10.1039\/C6CP04651G<\/a><\/li>\n
                      4. A. Podgor\u0161ek, J, Jacquemin*, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                        \nMixing Enthalpy for Binary Mixtures Containing Ionic Liquids,
                        \nChem. Rev.<\/em> 116 (2016) 6075-6106, DOI:                         10.1021\/acs.chemrev.5b00379<\/a><\/li>\n
                      5. C. \u010cervinka*, A.A.H. P\u00e1dua, M. Fulem,
                        \nThermodynamic properties of selected homologous series of ionic liquids calculated using molecular dynamics,
                        \nJ. Chem. Phys.<\/em> 120 (2016) 2362-2371, DOI:                         10.1021\/acs.jpcb.5b11070<\/a><\/li>\n
                      6. A. Dequidt*, J. Dev\u00e9my, A.A.H. P\u00e1dua,
                        \nThermalised Drude oscillators with the LAMMPS simulation software,
                        \nJ. Chem. Info. Model.<\/em> 56 (2016) 260-268, DOI:                         10.1021\/acs.jcim.5b00612<\/a><\/li>\n
                      7. K. Shimizu*, M. Tariq, A.A. Freitas, A.A.H. P\u00e1dua, J.N. Canongia Lopes*,
                        \nSelf-Organisation in ionic liquids: From bulk to interfaces and films,
                        \nJ. Braz. Chem. Soc.<\/em> 27 (2016) 349-362, DOI:                         10.5935\/0103-5053.20150274<\/a><\/li>\n<\/ol>\n

                        2015<\/h2>\n
                          \n
                        1. V. Sresht, A.A.H. P\u00e1dua*, D. Blankschtein*,
                          \nLiquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations,
                          \nACS Nano<\/em> 9 (2015) 8255-8268, DOI:                           10.1021\/acsnano.5b02683<\/a><\/li>\n
                        2. L. Pison, V. Bernales, P. Fuentealba, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                          \nIsobutane as a probe of the structure of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids,
                          \nJ. Chem. Thermodyn.<\/em> 89 (2015) 98-103, DOI:                           10.1016\/j.jct.2015.04.026<\/a><\/li>\n
                        3. J.M. Andanson, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                          \nThermodynamics of Cellulose Dissolution in an Imidazolium Acetate Ionic Liquid,
                          \nChem. Commun.<\/em> 51 (2015) 4485-4487, DOI:                           10.1039\/C4CC10249E<\/a><\/li>\n
                        4. B. Kirchner*, O. Holl\u00f3czki, J.N. Canongia Lopes, A.A.H. P\u00e1dua,
                          \nMultiresolution calculation of ionic liquids,
                          \nWIREs Comput. Mol. Sci.<\/em> 5 (2015) 202-214, DOI:                           10.1002\/wcms.1212<\/a><\/li>\n<\/ol>\n

                          2014<\/h2>\n
                            \n
                          1. S. Velioglu, X. Yao, J. Dev\u00e9my, M.G. Ahunbay, S.B. Tantekin-Ersolmaz, A. Dequidt, M.F. Costa Gomes, A.A.H. P\u00e1dua*,
                            \nSolvation of a cellulose microfibril in imidazolium acetate ionic liquids: Effect of a cosolvent,
                            \nJ. Phys. Chem. B<\/em> 118 (2014) 14860-14869, DOI:                             10.1021\/jp508113a<\/a><\/li>\n
                          2. M.C.C. Ribeiro*, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                            \nGlass transition of ionic liquids under high pressure,
                            \nJ. Chem. Phys.<\/em> 140 (2014) 244514, DOI:                             10.1063\/1.4885361<\/a><\/li>\n
                          3. M.R. Curr\u00e1s, P. Husson*, A.A.H. P\u00e1dua, M.F. Costa Gomes, J. Garc\u00eda*,
                            \nHigh-pressure densities of 2,2,2-trifluoroethanol + ionic liquid mixtures useful for possible applications in absorption cycles,
                            \nInd. Eng. Chem. Res.<\/em> 53 (2014) 10791-10802, DOI:                             10.1021\/ie5008568<\/a><\/li>\n
                          4. J.M. Fran\u00e7a, F.R. Pimentel, S.C. Vieira, M.J. Louren\u00e7o, F.J.V. Santos, C.A. Nieto de Castro*, A.A.H. P\u00e1dua,
                            \nThermophysical Properties of Ionic Liquid Dicyanamide (DCA) Nanosystems,
                            \nJ. Chem. Thermodyn.<\/em> 79 (2014) 248-257, DOI:                             10.1016\/j.jct.2014.05.008<\/a><\/li>\n
                          5. M.R. Simond, K. Ballerat-Busserolles, J.Y. Coxam, A.A.H. P\u00e1dua*,
                            \nInteractions of Alkanolamines with Water: Excess Enthalpies and Hydrogen Bonding,
                            \nJ. Chem. Theory Comput.<\/em> (2014) 2471-2478, DOI:                             10.1021\/ct5002158<\/a><\/li>\n
                          6. A.S. Pensado*, Friedrich Malberg, M.F. Costa Gomes, A.A.H. P\u00e1dua*, J. Fern\u00e1ndez, B. Kirchner*,
                            \nInteractions and structure of ionic liquids on graphene and carbon nanotubes surfaces,
                            \nRSC Adv.<\/em> 4 (2014) 18017\u201318024, DOI:                             10.1039\/C4RA02059F<\/a><\/li>\n
                          7. M.C.C. Ribeiro*, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                            \nEquations of states for an ionic liquid under high pressure: a molecular dynamics simulation study,
                            \nJ. Chem. Thermodyn.<\/em> 74 (2014) 39\u201342, DOI:                             10.1016\/j.jct.2014.03.028<\/a><\/li>\n
                          8. A.A.H. P\u00e1dua,
                            \nMolecular Thermodynamics: Understanding the Interactions and Properties of Ionic Liquids,
                            \nActualit\u00e9 Chimique<\/em> 382-383 (2014) 63\u201370.<\/li>\n
                          9. X. Paredes, J. Fern\u00e1ndez; A.A.H. P\u00e1dua, P. Malfreyt*, F. Malberg, B. Kirchner, A.S. Pensado*,
                            \nBulk and Liquid\u2013Vapor Interface of Pyrrolidinium-Based Ionic Liquids: a Molecular Simulation Study,
                            \nJ. Phys. Chem. B<\/em> 118 (2014) 731\u2013742, DOI:                             10.1021\/jp406651f<\/a><\/li>\n
                          10. J.M. Andanson, E. Bordes, J. Dev\u00e9my, F. Leroux, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                            \nUnderstanding the Role of Co-solvents in the Dissolution of Cellulose in Ionic Liquids,
                            \nGreen Chem.<\/em> 16 (2014) 2528\u20132538, DOI:                             10.1039\/C3GC42244E<\/a><\/li>\n<\/ol>\n

                            2013<\/h2>\n
                              \n
                            1. A. Kauling, G. Ebeling, J. Morais, A.A.H. P\u00e1dua, T. Grehl, H.H. Brongersma, J. Dupont*,
                              \nThe surface composition\/organization of ionic liquids with Au nanoparticles revealed by high sensitivity Low Energy Ion Scattering,
                              \nLangmuir<\/em> 29 (2013) 14301\u201314306, DOI:                               10.1021\/la403388b<\/a><\/li>\n
                            2. A.C.F. Mendon\u00e7a, Y.D. Fomin, P. Malfreyt, A.A.H. P\u00e1dua*,
                              \nNovel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction,
                              \nSoft Matter<\/em> 9 (2013) 10606-10616, DOI:                               10.1039\/C3SM51689J<\/a><\/li>\n
                            3. F. Liu, M. Audemar, K. Vigier, D. Cartigny, J.M. Clacens, A.A.H. P\u00e1dua, M.F. Costa Gomes, F. De Campo, F. J\u00e9r\u00f4me*,
                              \nSelectivity enhancement in the aqueous acid-catalyzed conversion of glucose to 5-hydroxymethylfurfural induced by choline chloride,
                              \nGreen Chem.<\/em> 15 (2013) 3205-3213, DOI:                               10.1039\/C3GC41495G<\/a><\/li>\n
                            4. L. Moura, M. Mishra, V. Bernales, P. Fuentealba, A.A.H. P\u00e1dua, C.C. Santini, M.F. Costa Gomes*,
                              \nEffect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids,
                              \nJ. Phys. Chem. B<\/em> 117 (2013) 7416-7425, DOI:                               10.1021\/jp403074z<\/a><\/li>\n
                            5. L. Pison, M.F. Costa Gomes, A.A.H. P\u00e1dua, D. Andrault, S. Norman, C. Hardacre, M.C.C. Ribeiro*,
                              \nPressure effect on vibrational frequency and dephasing of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids,
                              \nJ. Chem. Phys.<\/em> 139 (2013) 054510, DOI:                               10.1063\/1.4817403<\/a><\/li>\n
                            6. S. Stevanovic, A. Podgor\u0161ek, L. Moura, C.C. Santini, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                              \nAdsorption of carbon dioxide by ionic liquids with carboxylate anions,
                              \nInt. J. Greenhouse Gas Control<\/em> 17 (2013) 78\u201388, DOI:                               10.1016\/j.ijggc.2013.04.017<\/a><\/li>\n
                            7. A.C.F. Mendon\u00e7a, A.A.H. P\u00e1dua, P. Malfreyt*,
                              \nNon-equilibrium molecular simulations of new ionic lubricants at metallic surfaces: prediction of the friction,
                              \nJ. Chem. Theory Comput.<\/em> 9 (2013) 1600\u20131610, DOI:                               10.1021\/ct3008827<\/a><\/li>\n
                            8. A. Podgor\u0161ek, A.S. Pensado, C.C. Santini, M.F. Costa Gomes, A.A.H. P\u00e1dua*,
                              \nInteraction energies of ionic liquids with metallic nanoparticles: solvation and stabilization effects,
                              \nJ. Phys. Chem. C<\/em> 117 (2013) 3537\u20133547. DOI:                               10.1021\/jp309064u<\/a><\/li>\n
                            9. M. Pola\u0161kova, R. Cernak, V. Verney* , P. Ponizil, S. Commereuc, M.F. Costa Gomes, A.A.H. P\u00e1dua, P. Mokrejs, M. Machovsky,
                              \nPreparation of microfibers from wood\/ionic liquid solutions,
                              \nCarbohyd. Pol.<\/em> 92 (2013) 214\u2013217. DOI:                               10.1016\/j.carbpol.2012.08.089<\/a><\/li>\n<\/ol>\n

                              2012<\/h2>\n
                                \n
                              1. S. Stevanovic, A. Podgor\u0161ek, A.A.H. P\u00e1dua, M.F. Costa Gomes*,
                                \nEffect of water on the carbon dioxide absorption by 1-alkyl-3-methylimidazolium acetate ionic liquids,
                                \nJ. Phys. Chem. B<\/em> 116 (2012) 14416\u201314425, DOI:                                 10.1021\/jp3100377<\/a><\/li>\n
                              2. X. Paredes, J. Fernandez, A.A.H. P\u00e1dua, P. Malfreyt*, F. Malberg, B. Kirchner, A. Pensado*,
                                \nUsing molecular simulation to understand the structure of [C2C1im]+ \u2013 alkylsulfate ionic liquids: bulk and liquid-vapor interfaces,
                                \nJ. Phys. Chem. B<\/em> 116 (2012) 14159\u201314170, DOI:                                 10.1021\/jp309532t<\/a><\/li>\n
                              3. M. Simond, K. Ballerat-Busserolles, J.Y. Coxam, A.A.H. P\u00e1dua*,
                                \nMolecular simulation of alkanolamines using an extendable force field,
                                \nChemPhysChem<\/em> 13 (2012) 3866\u20133874, DOI:                                 10.1002\/cphc.201200508<\/a><\/li>\n
                              4. G. Salas, P.S. Campbell, C.C. Santini*, K. Philippot, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                \nLigand effect on the catalytic activity of ruthenium nanoparticles in ionic liquids,
                                \nDalton Trans.<\/em> 41 (2012) 13919\u201313926. DOI:                                 10.1039\/C2DT31644G<\/a><\/li>\n
                              5. A.C.F. Mendon\u00e7a, P. Malfreyt, A.A.H. P\u00e1dua*,
                                \nInteractions and ordering of ionic liquids at a metal surface,
                                \nJ. Chem. Theory Comput.<\/em> 8 (2012) 3348\u20133355. DOI:                                 10.1021\/ct300452u<\/a><\/li>\n
                              6. D. Almantariotis, S. Stevanovic, O. Fandi\u00f1o, A.S. Pensado, A.A.H P\u00e1dua, J.Y. Coxam, M.F. Costa Gomes*,
                                \nAbsorption of carbon dioxide, nitrous oxide, ethane and nitrogen by 1-alkyl-3-methylimidazolium (Cn<\/sub>mIm, n=2,4,6) tris(pentafluoroethyl)trifluorophosphate ionic liquids (eFAP),
                                \nJ. Phys. Chem. B<\/em> 116 (2012) 7728\u20137738. DOI:                                 10.1021\/jp304501p<\/a><\/li>\n
                              7. A.C.F. Mendon\u00e7a, N. D\u00f6rr, A.A.H. P\u00e1dua*,
                                \nPredicting thermophysical properties of ionic liquids as a function of temperature and pressure,
                                \nJ. Eng. Tribol.<\/em> 226 (2012) 965\u2013976. DOI:                                 10.1177\/1350650112444215<\/a><\/li>\n
                              8. A. Podgor\u0161ek*, M. Macchiagodena, F. Ramondo, M.F. Costa Gomes, A.A.H. P\u00e1dua*,
                                \nGlycine in 1-butyl-3-methylimidazolium acetate and trifluoroacetate ionic liquids: Effect of fluorination and hydrogen bonding,
                                \nChemPhysChem<\/em> 13 (2012) 1753\u20131763. DOI:                                 10.1002\/cphc.201100779<\/a><\/li>\n
                              9. J.N. Canongia Lopes, A.A.H. P\u00e1dua,
                                \nCL&P: A generic and systematic force field for ionic liquids modeling,
                                \nTheor. Chem. Accounts<\/em> 131 (2012) 1129. DOI:                                 10.1007\/s00214-012-1129-7<\/a><\/li>\n
                              10. K. Shimizu, A.S. Pensado, P. Malfreyt, A.A.H. P\u00e1dua, J.N. Canongia Lopes,
                                \n2D or not 2D: Structural and charge ordering at the solid-liquid interface of the 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid,
                                \nFaraday Discussions<\/em> 154 (2012) 155\u2013169. DOI:                                 10.1039\/c1fd00043h<\/a><\/li>\n
                              11. M.F. Costa Gomes, L. Pison, A.S. Pensado, A.A.H. P\u00e1dua,
                                \nUsing ethane and butane as probes to the molecular structure of 1-alkyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide ionic liquids,
                                \nFaraday Discussions<\/em> 154 (2012) 41\u201352. DOI:                                 10.1039\/c1fd00074h<\/a><\/li>\n<\/ol>\n

                                2011<\/h2>\n
                                  \n
                                1. A. Podgor\u0161ek, G. Salas, P.S. Campbell, C.C. Santini*, A.A.H. P\u00e1dua, M.F. Costa Gomes*, B. Fenet, Y. Chauvin,
                                  \nInfluence of ionic association, transport properties and solvation on the catalytic hydrogenation of 1,3-cyclohexadiene in ionic liquids,
                                  \nJ. Phys. Chem. B<\/em> 115 (2011) 12150\u201312159. DOI:                                   10.1021\/jp206619c<\/a><\/li>\n
                                2. A.S. Pensado, A.A.H. P\u00e1dua*,
                                  \nInteractions and stabilization of metallic nanoparticles in ionic liquids,
                                  \nAngew. Chem. Int. Ed.<\/em> 50 (2011) 8683\u20138687. DOI:                                   10.1002\/anie.201103096<\/a>;
                                  \nChosen as VIP Paper<\/strong>.<\/li>\n
                                3. M. Toivola, T. Kurt\u00e9n, I.K. Ortega, M. Sundberg, V. Loukonen, A. P\u00e1dua, H. Vehkamaki,
                                  \nQuantum chemical studies on peroxodisulfuric acid-sulfuric acid-water clusters,
                                  \nComp. Theor. Chem.<\/em> 967 (2011) 219\u2013225. DOI:                                   10.1016\/j.comptc.2011.04.023<\/a><\/li>\n
                                4. G. Salas, A. Podgor\u0161ek, P.S. Campbell, C.C. Santini*, A.A.H. P\u00e1dua, M.F. Costa Gomes*, K. Philippot, B. Chaudret, M. Turmine,
                                  \nRuthenium nanoparticles in ionic liquids: structural and stability effects of polar solutes,
                                  \nPhys. Chem. Chem. Phys. <\/em> 13 (2011) 13527\u201313536. DOI:                                   10.1039\/c1cp20623k<\/a><\/li>\n
                                5. A.S. Pensado, M.F. Costa Gomes, J.N. Canongia Lopes, P. Malfreyt*, A.A.H. P\u00e1dua*,
                                  \nEffect of alkyl chain length and hydroxy group fonctionalization on the surface properties of imidazolium ionic liquids,
                                  \nPhys. Chem. Chem. Phys.<\/em> 13 (2011) 13518\u201313526. DOI:                                   10.1039\/c1cp20563c<\/a><\/li>\n
                                6. M. Tariq, A. Podgor\u0161ek, J. Fergusson, L.P.N. Rebelo, M.F. Costa Gomes*, A.A.H. P\u00e1dua, J.N. Canongia Lopes*,
                                  \nCharacteristics of aggregation in aqueous solutions of dialkylpyrrolidinium bromides,
                                  \nJ. Colloid Interf. Sci.<\/em> 360 (2011) 606\u2013616. DOI:                                   10.1016\/j.jcis.2011.04.083<\/a><\/li>\n
                                7. J.N. Canongia Lopes*, M.F. Costa Gomes, P. Husson*, A.A.H. P\u00e1dua, L.P.N. Rebelo, S. Sarraute, M. Tariq,
                                  \nPolarity, viscosity and ionic conductivity of liquid mixtures containing [C4<\/sub>C1<\/sub>im][Ntf2<\/sub>] and a molecular component,
                                  \nJ. Phys. Chem. B<\/em> 115 (2011) 6088\u20136099. DOI:                                   10.1021\/jp2012254<\/a><\/li>\n
                                8. E.R. L\u00f3pez, A.S. Pensado, M.J.O. Comu\u00f1as, A.A.H. P\u00e1dua, J. Fern\u00e1ndez*, K.R. Harris,
                                  \nDensity scaling of the transport properties of molecular and ionic liquids,
                                  \nJ. Chem. Phys.<\/em> 134 (2011) 144507. DOI:                                   10.1063\/1.3575184<\/a><\/li>\n
                                9. A.S. Pensado, A.A.H. P\u00e1dua, M. Costa Gomes*,
                                  \nInfluence of ester functional groups on the liquid-phase structure and solvation properties of imidazolium-based ionic liquids,
                                  \nJ. Phys. Chem. B<\/em> 115 (2011) 3942\u20133948. DOI:                                   10.1021\/jp1108174<\/a><\/li>\n<\/ol>\n

                                  2010<\/h2>\n
                                    \n
                                  1. K. Shimizu*, A.A.H. P\u00e1dua, J.N. Canongia Lopes*,
                                    \nNanostructure of trialkylmethylammonium bistriflamide ionic liquids studied by molecular dynamics,
                                    \nJ. Phys. Chem. B<\/em> 114 (2010) 15635\u201315641. DOI:                                     10.1021\/jp108420x<\/a><\/li>\n
                                  2. M.R. Curr\u00e1s, M.F. Costa Gomes, P. Husson*, A.A.H. P\u00e1dua, J. Garcia*,
                                    \nCalorimetric and volumetric study on binary mixtures 2,2,2-trifluoroethanol + (1-butyl-3-methylimidazolium tetrafluotroborate or 1-ethyl-3-methylimidazolium tetrafluoroborate),
                                    \nJ. Chem. Eng. Data<\/em> 55 (2010) 5504\u20135512, DOI:                                     10.1021\/je100693c<\/a><\/li>\n
                                  3. Y. Umebayashi*, H. Hamano, T. Yamaguchi, S. Tsuzuki, J.N. Canongia Lopes, A.A.H. P\u00e1dua, Y. Kameda, S. Kohara, K. Fujii, S.I. Ishiguro,
                                    \nDependence of the conformational isomerism in 1-n-butyl-3-methylimidazolium ionic liquids on the nature of the halide anion,
                                    \nJ. Phys. Chem. B<\/em> 114 (2010) 11715\u201311724, DOI:                                     10.1021\/jp1044755<\/a><\/li>\n
                                  4. P.S. Campbell, A. Podgor\u0161ek, C.C. Santini*, A.A.H. P\u00e1dua, M.F. Costa Gomes*, Y. Chauvin, T. Gutel, B. Fenet,
                                    \nHow do physical-chemical parameters influence the catalytic hydrogenation of 1,3-cyclohexadiene in ionic liquids?
                                    \nJ. Phys. Chem. B<\/em> 114 (2010) 8156\u20138165, DOI:                                     10.1021\/jp102941n<\/a><\/li>\n
                                  5. P.S. Campbell, C.C. Santini*, D. Bouchu, B. Fenet, K. Philippot, B. Chaudret, A.A.H. P\u00e1dua, Y. Chauvin,
                                    \nA novel stabilisation model for ruthenium nanoparticles in imidazolium ionic liquids: in situ spectroscopic and labelling evidence,
                                    \nPhys. Chem. Chem. Phys.<\/em> 12 (2010) 4217\u20134223, DOI:                                     10.1039\/b925329g<\/a><\/li>\n
                                  6. D. Almantariotis, T. Gefflaut, A.A.H. P\u00e1dua, J.-Y. Coxam, M.F. Costa Gomes,
                                    \nEffect of fluorination and length of the alkyl side-chain on the solubility of carbon dioxide in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids
                                    \nJ. Phys. Chem. B<\/em> 114 (2010) 3608\u20133617, DOI:                                     10.1021\/jp912176n<\/a><\/li>\n
                                  7. K. Shimizu, D. Almantariotis, M.F. Costa Gomes, A.A.H. P\u00e1dua, J.N. Canongia Lopes,
                                    \nMolecular Force Field for Ionic Liquids V: hydroxyethylimidazolium, dimethoxy-2-methylimidazolium and fluoroalkylimidazolium cations; bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide and fluoroalkylfluorophosphate anions
                                    \nJ. Phys. Chem. B<\/em> 114 (2010) 3592\u20133600, DOI:                                     10.1021\/jp9120468<\/a><\/li>\n
                                  8. V. Loukonen, T. Kurt\u00e9n, I.K. Ortega, H. Vehkam\u00e4ki, A.A.H. P\u00e1dua, K. Sellegri, M. Kulmala,
                                    \nEnhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water \u2014 a computational study,
                                    \nAtmos. Chem. Phys.<\/em> 10 (2010) 4961\u20134974, DOI:                                     10.5194\/acp-10-4961-2010<\/a><\/li>\n
                                  9. K. Shimizu, M.F. Costa Gomes, A.A.H. P\u00e1dua, L.P.N. Rebelo, J.N. Canongia Lopes,
                                    \nThree commentaries on the nano-segregated structure of ionic liquids,
                                    \nJ. Mol. Struct. THEOCHEM<\/em> 946 (2010) 70\u201376, DOI:                                     10.1016\/j.theochem.2009.11.034<\/a><\/li>\n<\/ol>\n

                                    2009<\/h2>\n
                                      \n
                                    1. A.S. Pensado, P. Malfreyt, A.A.H. P\u00e1dua,
                                      \nMolecular dynamic simulations of the liquid surface of the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide: Structure and surface tension,
                                      \nJ. Phys. Chem. B<\/em> 113 (2009) 14708\u201314718, DOI:                                       10.1021\/jp905585e<\/a><\/li>\n
                                    2. M. Blesic, M. Swadzba-Kwasny, T. Belhocine, H.Q. Nimal Gunaratne, J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. P\u00e1dua, K.R. Seddon, L.P.N. Rebelo,
                                      \n1-Alkyl-3-methylimidazolium alkanesulfonate ionic liquids, [Cn<\/sub>H2n+1<\/sub>mim][Ck<\/sub>H2k+1<\/sub>SO3<\/sub>]: synthesis and physic- ochemical properties,
                                      \nPhys. Chem. Chem. Phys.<\/em> 11 (2009) 8939\u20138948, DOI:                                       10.1039\/B910177M<\/a><\/li>\n
                                    3. S Sarraute, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                      \nDiffusion coefficients of 1-alkyl-3-methylimidazolium ionic liquids in water, methanol, and acetonitrile at infinite dilution,
                                      \nJ. Chem. Eng. Data<\/em> 54 (2009) 2389\u20132394, DOI:                                       10.1021\/je800817b<\/a><\/li>\n
                                    4. K. Shimizu, J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                      \nOn the role of the dipole moments of aromatic compounds in the solvation by ionic liquids,
                                      \nJ. Phys. Chem. B<\/em> 113 (2009) 9894\u20139900, DOI:                                       10.1021\/jp903556q<\/a><\/li>\n
                                    5. T. K\u00f5ddermann, K. Fumino, R. Ludwig, J.N. Canongia Lopes, A.A.H. P\u00e1dua,
                                      \nWhat far-infrared spectra can contribute to the development of force fields used in molecular dynamics simulations,
                                      \nChemPhysChem<\/em> 10 (2009) 1181\u20131186, DOI:                                       10.1002\/cphc.200900144<\/a><\/li>\n
                                    6. M.F. Costa Gomes, J.N. Canongia Lopes, A.A.H. P\u00e1dua,
                                      \nThermodynamics and micro heterogeneity of ionic liquids,
                                      \nch. 5 in Ionic liquids<\/em>, B. Kirchner ed., Springer,
                                      \nTop. Curr. Chem.<\/em> 290 (2009) 161\u2013183, DOI:                                       10.1007\/128_2009_2<\/a><\/li>\n
                                    7. M. Blesic, J.N. Canongia Lopes, A.A.H. P\u00e1dua, K. Shimizu, M.F. Costa Gomes, L.P.N. Rebelo,
                                      \nPhase equilibria in ionic liquid-aromatic compound mixtures, including benzene fluorination effects,
                                      \nJ. Phys. Chem. B<\/em> 113 (2009) 7631-7636, DOI:                                       10.1021\/jp902178g<\/a><\/li>\n
                                    8. T. Gutel, C.C. Santini, K. Philippot, A. Padua, K. Pelzer, B. Chaudret, Y. Chauvin, J.M. Basset,
                                      \nOrganized 3D-alkyl imidazolium ionic liquids could be used to control the size of in situ generated ruthenium nanoparticles?
                                      \nJ. Mater. Chem.<\/em> 19 (2009) 3624\u20133631, DOI:                                       10.1039\/b821659b<\/a><\/li>\n
                                    9. Y. Umebayashi, T. Mitsugi, K. Fujii, S. Seki, K. Chiba, H. Yamamoto, J.N. Canongia Lopes, A.A.H. P\u00e1dua, M. Takeuchi, R. Kanzaki, S.I. Ishiguro,
                                      \nRaman spectroscopic study, DFT calculations and MD simulations on the conformational isomerism of N-alkyl- N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquids,
                                      \nJ. Phys. Chem. B<\/em> 113 (2009) 4338\u20134346, DOI:                                       10.1021\/jp9009146<\/a><\/li>\n
                                    10. T. Gutel, C.C. Santini, A.A.H. P\u00e1dua, B. Fenet, Y. Chauvin, J.N. Canongia Lopes, M.F. Costa Gomes, A. Pensado,
                                      \nInteraction between the \u03c0-system of toluene and the imidazolium ring of ionic liquids: a combined NMR and molecular simulatipn study,
                                      \nJ. Phys. Chem. B<\/em> 113 (2009) 170\u2013177, DOI:                                       10.1021\/jp805573t<\/a><\/li>\n<\/ol>\n

                                      2008<\/h2>\n
                                        \n
                                      1. L. Pison, J.N. Canongia Lopes, L.P.N. Rebelo, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                                        \nInteractions of fluorinated gases with ionic liquids: solubility of CF4<\/sub>, C2<\/sub>F6<\/sub>, and C3<\/sub>F8<\/sub> in trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)amide,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 12394\u201312400, DOI:                                         10.1021\/jp8051714<\/a><\/li>\n
                                      2. J.N. Canongia Lopes, K. Shimizu, A.A.H. P\u00e1dua, Y. Umebayashi, S. Fukuda, K. Fujii, S.I. Ishiguro,
                                        \nPotential energy landscape of bis(fluorosulfonyl)amide,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 9449\u20139455, DOI:                                         10.1021\/jp803309c<\/a><\/li>\n
                                      3. J. Jacquemin, M.F. Costa Gomes, P. Husson, V. Majer, A.A.H. P\u00e1dua,
                                        \nThermophysical properties, low pressure solubilities and thermodynamics of solvation of carbon dioxide and hydrogen in two ionic liquids based on the alkylsulfate anion,
                                        \nGreen Chem.<\/em> 10 (2008) 944\u2013950, DOI:                                         10.1039\/b802761g<\/a><\/li>\n
                                      4. A. Podgor\u0161ek, J. Iskra, S. Stavber, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                                        \nSolvation of halogens in fluorous phases. Experimental and simulation data for F2<\/sub>, Cl2<\/sub> and Br2<\/sub> in several fluorinated liquids,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 6653\u20136664, DOI:                                         10.1021\/jp7121104<\/a><\/li>\n
                                      5. J.N. Canongia Lopes, A.A.H. P\u00e1dua, K. Shimizu,
                                        \nMolecular force field for ionic liquids IV: trimethylimidazolium and alkoxycarbonyl imidazolium cations, alkylsul- fate and alkylsulfonate anions,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 1465\u20131472, DOI:                                         10.1021\/jp800281e<\/a><\/li>\n
                                      6. A.S. Pensado, A.A.H. P\u00e1dua, M.J.P. Comu\u00f1as, J. Fern\u00e1ndez,
                                        \nRelationship between viscosity coefficients and volumetric properties using a scaling concept for molecular and ionic liquids,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 5563\u20135574. DOI:                                         10.1021\/jp711752b<\/a><\/li>\n
                                      7. A.S. Pensado, A.A.H. P\u00e1dua, M.J.P. Comu\u00f1as, J. Fern\u00e1ndez,
                                        \nHigh-pressure viscosity and density behavior for carbon dioxide + pentaerythritol ester mixtures. Measurements and modeling,
                                        \nAIChE J.<\/em> 54 (2008) 1625\u20131636, DOI:                                         10.1002\/aic.11473<\/a><\/li>\n
                                      8. J. Jacquemin, P. Nancarrow, D. Rooney, M.F. Costa Gomes, P.Husson, V. Majer, A.A.H. P\u00e1dua, C. Hardacre,
                                        \nPrediction of ionic liquid properties. II. Volumetric properties as a function of temperature and pressure,
                                        \nJ. Chem. Eng. Data<\/em> 53 (2008) 2133\u20132143, DOI:                                         10.1021\/je8002817<\/a><\/li>\n
                                      9. J. Jacquemin, R. Ge, P. Nancarrow, D. Rooney, M.F. Costa Gomes, A.A.H. P\u00e1dua, C. Hardacre,
                                        \nPrediciton of ionic liquid properties. I. Volumetric properties as a function of temperature,
                                        \nJ. Chem. Eng. Data<\/em> 53 (2008) 716\u2013726, DOI:                                         10.1021\/je700707y<\/a><\/li>\n
                                      10. J.N. Canongia Lopes, K. Shimizu, A.A.H. P\u00e1dua, Y. Umebayashi, S. Fukuda, K. Fujii, S. Ishiguro,
                                        \nA tale of two ions: the conformational landscapes of bis(trifluoromethanesulfonyl)-amide and N,N-dialkylpyrrolidinium,
                                        \nJ. Phys. Chem. B<\/em> 112 (2008) 1465\u20131472, DOI:                                         10.1021\/jp076997a<\/a><\/li>\n
                                      11. A.S. Pensado, A.A.H. P\u00e1dua, M.J.P. Comu\u00f1as, J. Fern\u00e1ndez,
                                        \nViscosity and density measurements for carbon dioxide + pentaerythritol ester lubricant mixtures at low lubricant concentration,
                                        \nJ. Supercrit. Fluids<\/em> 44 (2008) 172\u2013185, DOI:                                         10.1016\/j.supflu.2007.10.004<\/a><\/li>\n<\/ol>\n

                                        2007<\/h2>\n
                                          \n
                                        1. A.A.H. P\u00e1dua, J.N. Canongia Lopes,
                                          \nIntra- and intermolecular structure of ionic liquids: from conformers to nanostructures,
                                          \nCh. 7 in Ionic Liquids IV: Not Just Solvents Anymore<\/em>, J.F. Brennecke, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
                                          \nACS Symp. Ser.<\/em> 975 (2007) 86\u2013101, DOI:                                           10.1021\/bk-2007-0975.ch007<\/a><\/li>\n
                                        2. A.A.H. P\u00e1dua, M.F. Costa Gomes, J.N. Canongia Lopes,
                                          \nMolecular solutes in ionic liquids: a structural perspective,
                                          \nAcc. Chem. Res.<\/em> 40 (2007) 1087\u20131096, DOI:                                           10.1021\/ar700050q<\/a><\/li>\n
                                        3. J. Deschamps, D.-H. Menz, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                                          \nLow pressure solubility and thermodynamics of solvation of carbon dioxide and carbon monoxide in fluorinated liquids,
                                          \nJ. Chem. Thermodyn.<\/em> 39 (2007) 847\u2013854, DOI:                                           10.1016\/j.jct.2006.11.012<\/a><\/li>\n
                                        4. M.F. Costa Gomes, J. Deschamps, A.A.H. P\u00e1dua,
                                          \nEffect of bromine on the solubility of gases in hydrocarbons and fluorocarbons, Fluid Phase Equilibria<\/em> 251 (2007) 128\u2013136, DOI:                                           10.1016\/j.fluid.2006.11.013<\/a><\/li>\n<\/ol>\n

                                          2006<\/h2>\n
                                            \n
                                          1. J.N. Canongia Lopes, A.A.H. P\u00e1dua,
                                            \nMolecular force field for ionic liquids III: imidazolium, pyridinium and phosphonium cations; bromide and dicyanamide anions,
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 19586\u201319592, DOI:                                             10.1021\/jp063901o<\/a><\/li>\n
                                          2. J. Deschamps, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                            \nInteractions of nitrous oxide with fluorinated liquids,
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 18566\u201318572, DOI:                                             10.1021\/jp062995z<\/a><\/li>\n
                                          3. J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                            \nNonpolar, polar an associating solutes in ionic liquids
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 16816\u201316818, DOI:                                             10.1021\/jp063603r<\/a><\/li>\n
                                          4. M. Deetlefs, C. Hardacre, M. Nieuwenhuyzen, A.A.H. P\u00e1dua, O. Sheppard, A.K. Soper,
                                            \nLiquid structure of the ionic liquid 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl)amide,
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 12055\u201312061, DOI:                                             10.1021\/jp060924u<\/a><\/li>\n
                                          5. J.N.A. Canongia Lopes, A.A.H. P\u00e1dua,
                                            \nUsing spectroscopic data on imidazolium cation conformations to verify a molecular force field for ionic liquids,
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 7485\u20137489, DOI:                                             10.1021\/jp057533k<\/a><\/li>\n
                                          6. J.N.A. Canongia Lopes, A.A.H. P\u00e1dua,
                                            \nNanostructural organisation in ionic liquids,
                                            \nJ. Phys. Chem. B<\/em> 110 (2006) 3330\u20133335, DOI:                                             10.1021\/jp056006y<\/a><\/li>\n
                                          7. J. Jacquemin, P. Husson, A.A.H. P\u00e1dua, V. Mayer,
                                            \nDensity and viscosity of several pure and water-saturated ionic liquids,
                                            \nGreen Chem.<\/em> 8 (2006) 172\u2013180, DOI:                                             10.1039\/b513231b<\/a><\/li>\n<\/ol>\n

                                            2005<\/h2>\n
                                              \n
                                            1. J. Deschamps, A.A.H. P\u00e1dua,
                                              \nInteractions of gases with ionic liquids: molecular simulation,
                                              \nCh. 11 in Ionic Liquids IIIB: Fundamentals, Progress, Challenges and Opportunities<\/em>, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
                                              \nACS Symp. Ser.<\/em> 901 (2005) 150\u2013158, DOI:                                               10.1021\/bk-2005-0901.ch011<\/a><\/li>\n
                                            2. J.N. Canongia Lopes, J. Deschamps, A.A.H. P\u00e1dua,
                                              \nModeling ionic liquids of the 1-alkyl-3-methylimidazolium family unsing and all-atom force field,
                                              \nCh. 10 in Ionic Liquids IIIB: Fundamentals, Progress, Challenges and Opportunities<\/em>, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
                                              \nACS Symp. Ser.<\/em> 901 (2005) 134\u2013149, DOI:                                               10.1021\/bk-2005-0901.ch010<\/a><\/li>\n
                                            3. M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                              \nGas-liquid interactions in solution,
                                              \nPure Appl. Chem.<\/em> 77 (2005) 653\u2013665, DOI:                                               10.1351\/pac200577030653<\/a><\/li>\n<\/ol>\n

                                              2004<\/h2>\n
                                                \n
                                              1. J.N. Canonogia Lopes, A.A.H. P\u00e1dua,
                                                \nMolecular force field for ionic liquids composed of the triflate or bistriflylimide anions,
                                                \nJ. Phys. Chem. B<\/em> 108 (2004) 16893\u201316898, DOI:                                                 10.1021\/jp0476545<\/a><\/li>\n
                                              2. J. Deschamps, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                \nInteraction of carbon dioxide and water with ionic liquids by molecular simulation,
                                                \nChemPhysChem<\/em> 5 (2004) 1049\u20131052, DOI:                                                 10.1002\/cphc.200400097<\/a><\/li>\n
                                              3. J. Deschamps, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                \nSolubility of oxygen, carbon dioxide and water in semifluorinated alkanes and perfluorooctylbromide by molec- ular simulation,
                                                \nJ. Fluorine Chem.<\/em> 125 (2004) 409\u2013413, DOI:                                                 10.1016\/j.jfluchem.2003.11.003<\/a><\/li>\n
                                              4. J.N. Canongia Lopes, J. Deschamps, A.A.H. P\u00e1dua,
                                                \nModeling dialkylimidazolium ionic liquids using a systematic all-atom force field,
                                                \nJ. Phys. Chem. B<\/em> 108 (2004) 2038\u20132047, DOI:                                                 10.1021\/jp0362133<\/a>
                                                \nAdditions and corrections J. Phys. Chem. B<\/em> 108 (2004) 11250\u201311250, DOI:                                                 10.1021\/jp0476996<\/a><\/li>\n
                                              5. F. Audonnet, A.A.H. P\u00e1dua,
                                                \nViscosity and density mixtures of methane and n-decane from 298 to 393 K and up to 75 MPa,
                                                \nFluid Phase Equilibria<\/em> 216 (2004) 235\u2013244, DOI:                                                 10.1016\/j.fluid.2003.10.017<\/a><\/li>\n<\/ol>\n

                                                2003<\/h2>\n
                                                  \n
                                                1. M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                  \nPhysical chemistry of solutions: molecular solutions for biomedical problems,
                                                  \nActualit\u00e9 Chimique<\/em> num\u00e9ro sp\u00e9cial: La Chimie dans les Sciences M\u00e9dicales, Soci\u00e9t\u00e9 Fran\u00e7aise de Chimie, 64\u201369 (nov-d\u00e9c 2003)<\/li>\n
                                                2. M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                  \nInteractions of carbon dioxide with liquid fluorocarbons,
                                                  \nJ. Phys. Chem. B<\/em> 107 (2003) 14020\u201314024. DOI:                                                   10.1021\/jp0356564<\/a><\/li>\n
                                                3. J.N. Canongia Lopes, A.A.H. P\u00e1dua, L.P.N. Rebelo, J. Bigeleisen,
                                                  \nCalculation of vapour pressure isotope effects in the rare gases and their mixtures using an integral equation theory,
                                                  \nJ. Chem. Phys.<\/em> 118 (2003) 5028\u20135037, DOI:                                                   10.1063\/1.1545445<\/a><\/li>\n
                                                4. A.M. Antunes Dias, I.M. Marrucho, R.P. Bonif\u00e1cio, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                  \nOxygen in n-hexane and n-perfluorohexane: experimental Henry\u2019s law coefficients and computer simulation study of the interactions,
                                                  \nPhys. Chem. Chem. Phys.<\/em> 5 (2003) 543\u2013549, DOI:                                                   10.1039\/b207512c<\/a><\/li>\n<\/ol>\n

                                                  2002<\/h2>\n
                                                    \n
                                                  1. A.A.H. P\u00e1dua,
                                                    \nForce fields and torsion potentials for the simulation of alkyl and bromine subsituted fluorocarbons,
                                                    \nJ. Phys. Chem. A<\/em> 106 (2002) 10116\u201310123, DOI:                                                     10.1021\/jp025732n<\/a><\/li>\n
                                                  2. Z. Bacsik, J.N. Canongia Lopes, M.F. Costa Gomes, G. Jancs\u00f3, J. Mink, A.A.H. P\u00e1dua, Solubility isotope effects in aqueous solutions of methane,
                                                    \nJ. Chem. Phys.<\/em> 116 (2002) 10816\u201310824, DOI:                                                     10.1063\/1.1480012<\/a>
                                                    \nSelected for publication in the Virtual J. of Biol. Phys. Res.<\/em> 3(12) (june 15, 2002).<\/li>\n
                                                  3. F. Audonnet, A.A.H. P\u00e1dua,
                                                    \nDensity and viscosity of mixtures of n-hexane and 1-hexanol from 303 to 423 K and up to 50 MPa,
                                                    \nInt. J. Thermophys.<\/em> 23 (2002) 1537\u20131550, DOI:                                                     10.1023\/A:1020785816403<\/a><\/li>\n
                                                  4. R.P. Bonif\u00e1cio, E.J.M. Filipe, C. McCabe, M.F. Costa Gomes, A.A.H. P\u00e1dua,
                                                    \nPredicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study,
                                                    \nMol. Phys.<\/em> 100 (2002) 2547\u20132553, DOI:                                                     10.1080\/00268970210133170<\/a><\/li>\n<\/ol>\n

                                                    2001<\/h2>\n
                                                      \n
                                                    1. R.P. Bonif\u00e1cio, A.A.H. P\u00e1dua, M.F. Costa Gomes,
                                                      \nPerfluoroalkanes in water: experimental Henry\u2019s law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane,
                                                      \nJ. Phys. Chem. B<\/em> 105 (2001) 8403\u20138409, DOI:                                                       10.1021\/jp010597k<\/a><\/li>\n
                                                    2. S. Hilic, S. Boyer, A.A.H. P\u00e1dua, J.-P.E. Grolier,
                                                      \nMeasurement of solubility of nitrogen and carbon dioxide in polystyrene and of the associated polymer swelling,
                                                      \nJ. Pol. Sci. B: Pol. Phys.<\/em> 39 (2001) 2063\u20132070, DOI:                                                       10.1002\/polb.1181<\/a><\/li>\n
                                                    3. F. Audonnet, A.A.H. P\u00e1dua,
                                                      \nSimultaneous measurement of density and viscosity of n-pentane from 298 to 383 K and up to 100 MPa using a vibrating wire instrument,
                                                      \nFluid Phase Equilibria<\/em> 181 (2001) 147\u2013161, DOI: 1                                                      0.1016\/S0378-3812(01)00487-3<\/a><\/li>\n<\/ol>\n

                                                      2000<\/h2>\n
                                                        \n
                                                      1. S. Hilic, A.A.H. P\u00e1dua, J.-P.E. Grolier,
                                                        \nSimultaneous measurement of the solubility of gases in polymers and of the associated volume change,
                                                        \nRev. Sci. Instrum.<\/em> 71 (2000) 4236\u20134241, DOI:                                                         10.1063\/1.1289675<\/a><\/li>\n
                                                      2. A.A.H. P\u00e1dua, J.P.M. Trusler,
                                                        \nNonadditive intermolecular potential and thermodynamic properties of ethane,
                                                        \nJ. Chem. Phys.<\/em> 113 (2000) 312\u2013319, DOI:                                                         10.1063\/1.481796<\/a><\/li>\n<\/ol>\n

                                                        1998<\/h2>\n
                                                          \n
                                                        1. A.A.H. P\u00e1dua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
                                                          \nElectromechanical model for vibrating-wire instruments,
                                                          \nRev. Sci. Instrum.<\/em> 69 (1998) 2392\u20132399, DOI:                                                           10.1063\/1.1148965<\/a><\/li>\n<\/ol>\n

                                                          1996<\/h2>\n
                                                            \n
                                                          1. A.A.H. P\u00e1dua, J.P.M. Trusler,
                                                            \nApplication of integral equation theories to the nitrogen molecule,
                                                            \nJ. Chem. Phys.<\/em> 105 (1996) 5956\u20135967, DOI:                                                             10.1063\/1.472436<\/a><\/li>\n
                                                          2. A.A.H. P\u00e1dua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
                                                            \nDensity and viscosity measurements of 2,2,4-trimethylpentane (isooctane) from 198 K to 348 K and up to 100 MPa,
                                                            \nJ. Chem. Eng. Data<\/em> 41 (1996) 1488\u20131494, DOI:                                                             10.1021\/je950191z<\/a><\/li>\n
                                                          3. A.A.H. P\u00e1dua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
                                                            \nDensity and viscosity measurements of 1,1,1,2-tetrafluoroethane (HFC-134a) from 198 K to 298 K and up to 100 MPa,
                                                            \nJ. Chem. Eng. Data<\/em> 41 (1996) 731\u2013735, DOI:                                                             10.1021\/je9501954<\/a><\/li>\n
                                                          4. A.A.H. P\u00e1dua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
                                                            \nValidation of an accurate vibrating-wire densimeter: density and viscosity of liquids over wide ranges of temper- ature and pressure,
                                                            \nInt. J. Thermophys.<\/em> 17 (1996) 781\u2013802, DOI:                                                             10.1007\/BF01439190<\/a><\/li>\n<\/ol>\n

                                                            1994<\/h2>\n
                                                              \n
                                                            1. A.A.H. P\u00e1dua, W.A. Wakeham, J. Wilhelm,
                                                              \nThe viscosity of liquid carbon dioxide,
                                                              \nInt. J. Thermophys.<\/em> 15 (1994) 767\u2013777, DOI:                                                               10.1007\/BF01447093<\/a><\/li>\n
                                                            2. A.A.H. P\u00e1dua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
                                                              \nA vibrating-wire densimeter for liquids at high pressures: the density of 2,2,4-trimethylpentane from 298.15 to 348.15 K and up to 100 MPa,
                                                              \nInt. J. Thermophys.<\/em> 15 (1994) 229\u2013243, DOI:                                                               10.1007\/BF01441584<\/a><\/li>\n<\/ol>\n

                                                              1991<\/h2>\n
                                                                \n
                                                              1. J.M.N.A. Fareleira, M.F. Costa Gomes, C.A. Nieto de Castro, A.A.H. P\u00e1dua,
                                                                \nMixing rules for the prediction of the thermal conductivity of liquid alkane mixtures,
                                                                \nHigh Temp.-High Press.<\/em> 23 (1991) 605\u2013610<\/li>\n<\/ol>\n

                                                                1990<\/h2>\n
                                                                  \n
                                                                1. J.M.N.A. Fareleira, C.A. Nieto de Castro, A.A.H. P\u00e1dua,
                                                                  \nThermal conductivity of liquid alkane mixtures,
                                                                  \nBer. Bun.-Ges. Phys. Chem.<\/em> 94 (1990) 553\u2013559, DOI:                                                                   10.1002\/bbpc.19900940504<\/a><\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"

                                                                  Google Scholar | ORCID | ResearcherID 2026 N. Scaglione, A.A.H. Padua, M. Costa Gomes, Selective SO2 absorption using phosphonium carboxylate ionic liquids, Fluid Phase Equil. 605 (2026) 114687, DOI: 10.1016\/j.fluid.2026.114687 2025 J.K. Tiongson, S.B. Ravindranath, V. Piacentini, A.A.H. P\u00e1dua, M. Forysth, F. Chen, L.A. O’Dell, Probing interactions and dynamics in ether-functionalized ionic liquid electrolytes using … <\/p>\n

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