Members

 

2016

  1. Temperature of Maximum Density and Excess Thermodynamics of Aqueous Mixtures of Methanol, Diego González-Salgado, K. Zemankova, Eva G. Noya and Enrique Lomba, Journal of Chemical Physics 144, 184505 (2016).
  2. Experimental and Simulation Studies of the Stepped Adsorption of Toluene on Pure-Silica MEL Zeolite, Vicente Sánchez-Gil, Eva G. Noya, Alejandro Sanz, Sheima J.  Khatib, José María Guil, Enrique Lomba, Ramona Marguta and Susana Valencia, Journal of Physical Chemistry C 120, 8640 (2016).
  3. Evidence of a structural change in pure silica MEL upon the adsorption of argon, Vicente Sánchez-Gil, Eva G. Noya, José María Guil, Enrique Lomba, Susana Valencia, Iván da Silva, Laszlo Pusztai and Laszlo Temleitner, Journal of Physical Chemistry C 120, 2260 (2016).
  4. Adsorption of argon on pure silica MEL:  Volumetric experiments and grand canonical Monte Carlo simulationsVicente Sánchez-Gil, Eva G. Noya, José María Guil, Enrique Lomba and Susana Valencia, Microporous and Mesoporous Materials 222, 218 (2016).

 

2015

 

  1.  A three dimensional integral equation approach for fluids under confinement: Argon in zeolites, Enrique Lomba, Cecilia Bores, Vicente Sánchez-Gil and Eva G. Noya, J. Chem. Phys. 143, 164703 (2015). Preprint:  arXiv:1506.08632.
  2. Phase behaviour of inverse patchy colloids: Effect of the model parameters, Eva G. Noya, and Emanuela Bianchi; J. Phys.: Condens. Matter 27, 234103 (2015).
  3. Reverse Monte Carlo modeling: the two distinct routes of calculating the experimental structure factor, V. Sánchez-Gil, E.G. Noya, L. Temleitner, and L. Pusztai,  J. Mol. Liq 207, 211 (2015). Preprint: arxiv:1501.06335.
  4. Entropy of hard spheres in the close packing limit, Eva G Noya and Noé G. Almarza, Molecular Physics 113, 1061 (2015).
  5. Applicability of quantum thermal baths to complex many-body systems with various degrees of anharmonicity, Javier Hernández-Rojas, Florent Calvo and Eva G. Noya,  Journal of Chemical Theory and Computation 11, 861 (2015).

 

 

2014

 

  1. Phase Diagram of Inverse Patchy Colloids assembling into an equilibrium laminar phase, Eva G. Noya, Ismene Kolovos, Günther Doppelbauer, Gerhard Kahl and Emanuela Bianchi, Soft Matter, accepted (2014).
  2. Reverse Monte Carlo modelling in confined media, Vicente Sánchez, Eva G. Noya and Enrique Lomba, The Journal of Chemical Physics 140, 024504 (2014).

 

2013

 

    1. Free energy calculations for molecular solids using GROMACS, Juan Luis Aragonés, Eva. G. Noya, Chantal Valeriani and Carlos Vega, accepted in The Journal of Chemical Physics.
    2. Nucleotide dependent lateral and longitudinal interactions in microtubules, Andrea Grafmuller; Eva G. Noya; Gregory A. Voth,  Journal of Molecular Biology 425, 2232 (2013).
    3. A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies,C. McBride, E. G. Noya and C. Vega,Computer Physics Communications 184, 885 (2013).

       

      2012

       

      1. Three dimensional patchy lattice model for empty fluids, N. G. Almarza, J. M. Tavares, E. G. Noya and M. M. Telo da Gama, J. Chem. Phys. 137, 244902 (2012).
      2. Local order parameter for use in driving homogeneous ice nucleation with all-atom models of water, Aleks Reinhardt, Jonathan P. K. Doye, Eva G. Noya and Carlos Vega, J. Chem. Phys. 137, 194504 (2012).
      3. A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models, Carl McBride, Juan L. Aragones, Eva G. Noya, and Carlos Vega, Physical Chemistry Chemical Physics 14, 15199-15205 (2012).

      4. Self-assembly scenarios of patchy particles, G. Doppelbauer, E. G. Noya, E. Bianchi, and G. Kahl, Soft Matter 8, 7768 (2012).

      5. The phase diagram of water from quantum simulations, C. McBride, E. G. Noya, J. L. Aragonés, M. M. Conde, and C. Vega, Physical Chemistry Chemical Physics 14, 10140 (2012).

      6. Competing ordered structures formed by particles with a regular tetrahedral patch decoration, Günther Doppelbauer, Eva G. Noya, Emanuela Bianchi and Gerhard Kahl, Journal of Physics: Condensed Matter 24, 284124 (2012).

       

 

2011

 

      1. A quantum propagator for path-integral simulations of rigid molecules, Eva G. Noya, Carlos Vega and Carl McBride, Journal of Chemical Physics 134, 054117 (2011).

      2. Molecular simulation and adsorption studies of n-hexane in ZSM-11 zeolites, R. Marguta, S.J. Khatib, J.M. Guil, E. Lomba, E.G. Noya, J.A. Perdigón-Melon, and S. Valencia,Microporous and Mesoporous Materials 142, 158 (2011).

      3. Phase transitions of a lattice-model for patchy particles with tetrahedral symmetry, N. G. Almarza and E. G. Noya, Molecular Physics 109, 65 (2011) .

      4. Path integral Monte Carlo simulations for rigid rotors and their application to water, E. G. Noya, L.M. Sese, R. Ramirez, C. McBride, M.M. Conde and C. Vega, Molecular Physics 109, 149 (2011). 

 

2010

 

      1. The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry, E. G Noya, C. Vega, J.P.K. Doye and A. A. Louis, Journal of Chemical Physics 132, 234511 (2010) .

      2. Can gas hydrates be described using classical computer simulations?, M.M. Conde, C. Vega, C. McBride, E.G. Noya, R. Ramirez and L.M. Sese, Journal of Chemical Physics 132, 114503 (2010).

      3. Heat capacity of water: a signature of nuclear quantum effects, C. Vega, M.M. Conde, C. McBride, J.L.F. Abascal, E.G. Noya, R. Ramirez and L.M. Sese, Journal of Chemical Physics 132, 046101 (2010).

      4. Nuclear quantum effects in water clusters: the role of molecular flexibility, B.S. Gonzalez, E.G. Noya, C. Vega and L.M. Sese, Journal of Physical Chemistry B 114, 2484 (2010).

 

2009

 

      1. Quantum effects on the maximum in density of water, E.G. Noya, C. Vega, L.M. Sese and R. Ramirez, Journal of Chemical Physics 131, 124518 (2009).

      2. Quantum contributions in the ice phases: The path to a new empirical model for water- TIP4PQ/2005, C. McBride, C. Vega, E.G. Noya, R. Ramirez and L.M. Sese, Journal of Chemical Physics 131, 024506 (2009).

      3. Heat pulse rectification in carbon nanotube y-junctions, E. G. Noya, D. Srivastava and M. Menon, Physical Review B 79, 115432 (2009).

      4. Anomalies in water as obtained from computer simulation of the TIP4P/2005 model: density maxima and density, isothermal compressibility and heat capacity minima, H.L. Pi, J.L. Aragones, C. Vega, E.G. Noya, J.L. Abascal, M.A. Gonzalez and C. McBride, Molecular Physics 107, 365 (2009).

      5. The phase diagram of water at high pressures as obtained by computer simulation: the appearance of a plastic crystal phase, J.L. Aragonés, M.M. Conde, E.G. Noya and C. Vega, Physical Chemistry Chemical Physics 11, 543 (2009).

 

2008

 

      1. Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbels and patchy particles, E. G. Noya, M. M. Conde amd C. Vega, Journal of Chemical Physics 129, 104704 (2008).

      2. Determination of the melting point of hard-spheres by the direct coexistence method, E. G. Noya, C. Vega and E. de Miguel, Journal of Chemical Physics 128, 154507 (2008).

      3. Determination of phase diagram by computer simulation: methodology and applications to water, electrolytes and proteins, C. Vega, E. Sanz, J. L. F. Abascal and E. G. Noya, Journal of Physics: Condensed Matter 20, 153101 (2008).

 

2007

 

      1. Complete phase behaviour of the symmetrical colloidal electrolyte, J.B. Caballero, E. G. Noya and C. Vega, Journal of Chemical Physics 127, 244910 (2007).

      2. Revisiting the Frenkel-Ladd method to compute the free energy of solids: the Einstein molecule approach, C. Vega and E. G. Noya, Journal of Chemical Physics 127, 154113 (2007).

      3. Properties of ices at 0K: a test of water models, J. L. Aragones, E. G. Noya, J. L. F. Abascal and C. Vega, Journal of Chemical Physics 127, 154518 (2007).

      4. Equation of state, thermal expansion coefficient and isothermal compressibility of ices Ih, II, III, V and VI, as obtained from computer simulation, E. G. Noya, C. Menduina, J. L. Aragones, and E. G. Noya, Journal of Physical Chemistry C 111, 15877 (2007).

      5. Phase diagram of model anisotropic particles with octahedral symmetry, E. G. Noya, C. Vega, J. P. K. Doye, and A. A. Louis, Journal of Chemical Physics 127, 054501 (2007).

      6. Controlling crystallization and its absence: proteins, colloids and patchy models, J. P. K. Doye, A. A. Louis, I.-C. Lin, L. R. Allen, E. G. Noya, A. W. Wilber, H. C. Kok, and R. Lyus, Physical Chemistry-Chemical Physics 9, 2197 (2007).

      7. Reversible self-assembly of patchy particles into monodisperse clusters, A. W. Wilber, J. P. K. Doye, A. A. Louis, E. G. Noya, M. A. Miller and P. Wong, Journal of Chemical Physics 127, 085106 (2007).

      8. Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour, E. G. Noya, J. P. K. Doye and D. J. Wales, European Physics Journal D 43, 57 (2007).

 

2006

 

      1. Magnetic coupling in the Fe2Mn4 cluster: A fully unconstrained density-functional study, R. C. Longo, E. G. Noya, A. Vega and L. J. Gallego, Solid State Communications 140, 480 (2006).

      2. Theoretical study of the melting of Aluminium clusters, E. G. Noya, J. P. K. Doye and F. Calvo, submitted to Physical Review B 73, 125407 (2006).

      3. Structural transitions in the 309-atom magic number Lennard-Jones cluster, E. G. Noya and J. P. K. Doye, Journal of Chemical Physics 124, 104503 (2006).

 

2005

 

      1. A fully unconstrained density-functional study of the structures and magnetic moments of small Mnn clusters (n=2-7), R. C. Longo, E. G. Noya, and L. J. Gallego, Physical Review B 72, 174409 (2005).

      2. Non-collinear magnetic order in the six-atom Mn cluster, R. C. Longo, E. G. Noya and L. J. Gallego, Journal of Chemical Physics 122, 226102 (2005).

      3. A density-functional study of the structures, binding energies and total spins of Ni-Fe clusters using non-local norm-conserving pseudopotentials and the generalized gradient approximation, R. C. Longo, E. G. Noya and L. J. Gallego, Journal of Chemical Physics 122, 084311 (2005).

 

2004

 

      1. Thermal conductivity of carbon nanotube peapods, E. G. Noya, D. Srivastava, L. A. Chernozatonskii, and M. Menon, Physical Review B 70, 115416 (2004).

      2. Structural and magnetic properties of Fen clusters at the Al(001) surface: Early transition from paramagnetic to ferromagnetic, R. Robles, R. C. Longo, E. G. Noya, A. Vega, and L. J. Gallego, Physical Review B 69, 115427 (2004).

      3. Geometric structure and electronic properties of neutral anionic Fe2C3 and Fe2C4 clusters, as obtained by density-functional calculations, E. G. Noya, R. C. Longo, and L. J. Gallego, Journal of Chemical Physics 120, 2069 (2004).

 

2003

 

      1. Density-functional calculations of the structures, binding energies, and spin multiplicities of Fe-C clusters, E. G. Noya, R. C. Longo, and L. J. Gallego, Journal of Chemical Physics 119, 11130 (2003).

      2. The structures of silicon doped intermediate size carbon clusters, E. G. Noya, and M. Menon, Journal of Chemical Physics 119, 3594 (2003).

 

2002

 

    1. Amorphization of Ni-Al alloys by fast quenching from the liquid state: a molecular dynamics study, E. G. Noya, C. Rey and L. J. Gallego, Journal of Non-Crystalline Solids 298, 60 (2002).