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1

Nonpolar, Polar, and Associating Solutes in Ionic Liquids

Canongia Lopes, José N., Costa Gomes, Margarida F., Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 190 KB

english, 2006

2

Selectivity enhancement in the aqueous acid-catalyzed conversion of glucose to 5-hydroxymethylfurfural induced by choline chloride

Liu, Fei, Audemar, Maïté, De Oliveira Vigier, Karine, Cartigny, Damien, Clacens, Jean-Marc, Costa Gomes, Margarida F., Pádua, Agilio A. H., De Campo, Floryan, Jérôme, François

Journal:

Green Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 622 KB

english, 2013

3

Interactions and Ordering of Ionic Liquids at a Metal Surface

Mendonça, Ana C. F., Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 3.51 MB

english, 2012

4

Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator

Dequidt, Alain, Devémy, Julien, Pádua, Agílio A. H.

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2015

5

Understanding the role of co-solvents in the dissolution of cellulose in ionic liquids

Andanson, Jean-Michel, Bordes, Emilie, Devémy, Julien, Leroux, Fabrice, Pádua, Agilio A. H., Gomes, Margarida F. Costa

Journal:

Green Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 3.61 MB

english, 2014

6

Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations

Sresht, Vishnu, Pádua, Agílio A. H., Blankschtein, Daniel

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 7.17 MB

english, 2015

7

Thermal Conductivity of Ionic Liquids and IoNanofluids and their Feasibility as Heat Transfer Fluids

França, João Manuel Pedro Moisão, Lourenço, Maria José V., Murshed, S.M. Sohel, Padua, Agilio A. H., Nieto de Castro, Carlos A.

Journal:

Industrial & Engineering Chemistry Research

Année:

2018

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2018

8

Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields

Massaro, Arianna, Avila, Jocasta, Goloviznina, Kateryna, Rivalta, Ivan, Gerbaldi, Claudio, Pavone, Michele, Costa Gomes, Margarida, Padua, Agilio A.H.

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 3.47 MB

2020

9

Solvation and Stabilization of Metallic Nanoparticles in Ionic Liquids

Alfonso S. Pensado, Prof. Agílio A. H. Pádua

Journal:

Angewandte Chemie

Année:

2011

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2011

10

Solvation and Stabilization of Metallic Nanoparticles in Ionic Liquids

Alfonso S. Pensado, Prof. Agílio A. H. Pádua

Journal:

Angewandte Chemie International Edition

Année:

2011

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2011

11

Molecular Simulation Study of Interactions of Carbon Dioxide and Water with Ionic Liquids

Johnny Deschamps, Margarida F. Costa Gomes, Agílio A. H. Pádua

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 89 KB

english, 2004

12

What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

Thorsten Köddermann, Koichi Fumino, Ralf Ludwig, José N. Canongia Lopes, Agílio A. H. Pádua

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 274 KB

english, 2009

13

Joint statement of editors of journals publishing thermophysical property data

Journal:

The Journal of Chemical Thermodynamics

Année:

2009

Langue:

english

Fichier:

PDF, 104 KB

english, 2009

14

New procedures for articles reporting thermophysical properties

Ronald D. Weir, J.P. Martin Trusler, Agilio Pádua

Journal:

The Journal of Chemical Thermodynamics

Année:

2011

Langue:

english

Fichier:

PDF, 114 KB

english, 2011

15

Simultaneous measurement of density and viscosity of n-pentane from 298 to 383 K and up to 100 MPa using a vibrating-wire instrument

Fabrice Audonnet, Agílio A.H Pádua

Journal:

Fluid Phase Equilibria

Année:

2001

Langue:

english

Fichier:

PDF, 187 KB

english, 2001

16

Simultaneous measurement of the solubility of nitrogen and carbon dioxide in polystyrene and of the associated polymer swelling

Sacha Hilic, Séverine A. E. Boyer, Agílio A. H. Pádua, Jean-Pierre E. Grolier

Journal:

Journal of Polymer Science Part B: Polymer Physics

Année:

2001

Langue:

english

Fichier:

PDF, 149 KB

english, 2001

17

Viscosity and density of mixtures of methane and n-decane from 298 to 393 K and up to 75 MPa

Fabrice Audonnet, Agílio A.H Pádua

Journal:

Fluid Phase Equilibria

Année:

2004

Langue:

english

Fichier:

PDF, 143 KB

english, 2004

18

Effect of bromine substitution on the solubility of gases in hydrocarbons and fluorocarbons

Margarida F. Costa Gomes, Johnny Deschamps, Agílio A.H. Pádua

Journal:

Fluid Phase Equilibria

Année:

2007

Langue:

english

Fichier:

PDF, 263 KB

english, 2007

19

Three commentaries on the nano-segregated structure of ionic liquids

Karina Shimizu, Margarida F. Costa Gomes, Agílio A.H. Pádua, Luís P.N. Rebelo, José N. Canongia Lopes

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2010

Langue:

english

Fichier:

PDF, 2.62 MB

english, 2010

20

Nanostructural Organization in Ionic Liquids

Canongia Lopes, José N. A., Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 349 KB

english, 2006

21

Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions

Canongia Lopes, José N., Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 74 KB

english, 2004

22

CL&P: A generic and systematic force field for ionic liquids modeling

José N. Canongia Lopes, Agílio A. H. Pádua

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2012

Langue:

english

Fichier:

PDF, 547 KB

english, 2012

23

Glycine in 1-Butyl-3-Methylimidazolium Acetate and Trifluoroacetate Ionic Liquids: Effect of Fluorination and Hydrogen Bonding

Dr. Ajda Podgoršek, Marina Macchiagodena, Prof. Dr. Fabio Ramondo, Prof. Margarida F. Costa Gomes, Prof. Agílio A. H. Pádua

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2012

24

Ligand effect on the catalytic activity of ruthenium nanoparticles in ionic liquids

Salas, Gorka, Campbell, Paul S., Santini, Catherine C., Philippot, Karine, Costa Gomes, Margarida F., Pádua, Agílio A. H.

Journal:

Dalton Transactions

Année:

2012

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2012

25

Quantum chemical studies on peroxodisulfuric acid–sulfuric acid–water clusters

Martta Toivola, Theo Kurtén, Ismael K. Ortega, Markku Sundberg, Ville Loukonen, Agílio Pádua, Hanna Vehkamäki

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 842 KB

english, 2011

26

Prediction of Ionic Liquid Properties. I. Volumetric Properties as a Function of Temperature at 0.1 MPa

Jacquemin, Johan, Ge, Rile, Nancarrow, Paul, Rooney, David W., Costa Gomes, Margarida F., Pádua, Agilio A. H., Hardacre, Christopher

Journal:

Journal of Chemical & Engineering Data

Année:

2008

Langue:

english

Fichier:

PDF, 278 KB

english, 2008

27

Modeling Ionic Liquids Using a Systematic All-Atom Force Field

Canongia Lopes, José N., Deschamps, Johnny, Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 165 KB

english, 2004

28

Molecular Solutes in Ionic Liquids: A Structural Perspective

Pádua, Agílio A. H., Costa Gomes, Margarida F., Canongia Lopes, José N. A.

Journal:

Accounts of Chemical Research

Année:

2007

Langue:

english

Fichier:

PDF, 3.68 MB

english, 2007

29

Molecular Simulations of Primary Alkanolamines Using an Extendable Force Field

Simond, Mickaël R., Ballerat-Busserolles, Karine, Coxam, Jean-Yves, Pádua, Agílio A. H.

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 708 KB

english, 2012

30

Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction

Mendonça, Ana C. F., Pádua, Agílio A. H., Malfreyt, Patrice

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 3.53 MB

english, 2013

31

1-Alkyl-3-methylimidazolium alkanesulfonate ionic liquids, [CnH2n+1mim][CkH2k+1SO3]: synthesis and physicochemical properties

Blesic, Marijana, Swadźba-Kwaśny, Małgorzata, Belhocine, Tayeb, Gunaratne, H. Q. Nimal, Lopes, José N. Canongia, Gomes, Margarida F. Costa, Pádua, Agílio A. H., Seddon, Kenneth R., Rebelo, Luís Paulo

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2009

32

Modeling Ionic Liquids Using a Systematic All-Atom Force Field

Canongia Lopes, José N., Deschamps, Johnny, Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 9 KB

english, 2004

33

Molecular Force Field for Ionic Liquids III: Imidazolium, Pyridinium, and Phosphonium Cations; Chloride, Bromide, and Dicyanamide Anions

Canongia Lopes, José N., Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 84 KB

english, 2006

34

Effect of Unsaturation on the Absorption of Ethane and Ethylene in Imidazolium-Based Ionic Liquids

Moura, Leila, Mishra, Manas, Bernales, Varinia, Fuentealba, Patricio, Padua, Agilio A.H., Santini, Catherine C., Costa Gomes, Margarida F.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2013

35

Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids

Pensado, Alfonso S., Gomes, Margarida F. Costa, Lopes, José N. Canongia, Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 3.06 MB

english, 2011

36

Using Spectroscopic Data on Imidazolium Cation Conformations To Test a Molecular Force Field for Ionic Liquids

Canongia Lopes, José N. A., Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 100 KB

english, 2006

37

Interactions of Nitrous Oxide with Fluorinated Liquids

Costa Gomes, Margardia F., Deschamps, Johnny, Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 91 KB

english, 2006

38

Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction

Mendonça, Ana C. F., Fomin, Yu. D., Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 1007 KB

english, 2013

39

Liquid Structure of the Ionic Liquid 1,3-Dimethylimidazolium Bis{(trifluoromethyl)sulfonyl}amide

Deetlefs, Maggel, Hardacre, Christopher, Nieuwenhuyzen, Mark, Padua, Agilio A. H., Sheppard, Oonagh, Soper, Alan K.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 227 KB

english, 2006

40

Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

Ribeiro, Mauro C.C., Pádua, Agílio A.H., Gomes, Margarida F.C.

Journal:

The Journal of Chemical Thermodynamics

Année:

2014

Langue:

english

Fichier:

PDF, 402 KB

english, 2014

41

Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces

Pensado, Alfonso S., Malberg, Friedrich, Gomes, M. F. Costa, Pádua, Agílio A. H., Fernández, Josefa, Kirchner, Barbara

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 2.05 MB

english, 2014

42

Interactions of Alkanolamines with Water: Excess Enthalpies and Hydrogen Bonding

Simond, Mickaël R., Ballerat-Busserolles, Karine, Coxam, Jean-Yves, Pádua, Agílio A. H.

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 2.42 MB

english, 2014

43

Preparation of microfibers from wood/ionic liquid solutions

Polaskova, Martina, Cermak, Roman, Verney, Vincent, Ponizil, Petr, Commereuc, Sophie, Gomes, Margarida F. Costa, Padua, Agilio A.H., Mokrejs, Pavel, Machovsky, Michal

Journal:

Carbohydrate Polymers

Année:

2013

Langue:

english

Fichier:

PDF, 704 KB

english, 2013

44

Torsion Energy Profiles and Force Fields Derived from Ab Initio Calculations for Simulations of Hydrocarbon−Fluorocarbon Diblocks and Perfluoroalkylbromides

Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 122 KB

english, 2002

45

Interaction Energies of Ionic Liquids with Metallic Nanoparticles: Solvation and Stabilization Effects

Podgoršek, Ajda, Pensado, Alfonso S., Santini, Catherine C., Costa Gomes, Margarida F., Pádua, Agílio A. H.

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 472 KB

english, 2013

46

High-Pressure Densities of 2,2,2-Trifluoroethanol + Ionic Liquid Mixtures Useful for Possible Applications in Absorption Cycles

Currás, Moisés R., Husson, Pascale, Pádua, Agilio A. H., Costa Gomes, Margarida F., García, Josefa

Journal:

Industrial & Engineering Chemistry Research

Année:

2014

Langue:

english

Fichier:

PDF, 864 KB

english, 2014

47

Relationship between Viscosity Coefficients and Volumetric Properties Using a Scaling Concept for Molecular and Ionic Liquids

Pensado, Alfonso S., Pádua, Agílio A. H., Comuñas, María J. P., Fernández, Josefa

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 372 KB

english, 2008

48

Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions

Canongia Lopes, José N., Pádua, Agílio A. H., Shimizu, Karina

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 88 KB

english, 2008

49

Effect of Water on the Carbon Dioxide Absorption by 1-Alkyl-3-methylimidazolium Acetate Ionic Liquids

Stevanovic, Stéphane, Podgoršek, Ajda, Pádua, Agilio A. H., Costa Gomes, Margarida F.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 2.32 MB

english, 2012

50

Using Molecular Simulation to Understand the Structure of [C 2 C 1 im] + –Alkylsulfate Ionic Liquids: Bulk and Liquid–Vapor Interfaces

Paredes, Xavier, Fernández, Josefa, Pádua, Agílio A. H., Malfreyt, Patrice, Malberg, Friedrich, Kirchner, Barbara, Pensado, Alfonso Sanmartín

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 2.57 MB

english, 2012