All Stories

  1. Peculiar Structure of Water in Slightly Superhydrated Vermiculite Clay Studied by Car–Parrinello Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, April 2014, American Chemical Society (ACS)

    Marco Masia

  2. Future developments for Force Matching

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Marco Masia, Dr Paolo Nicolini

  3. On the choice of the empirical potential in molecular simulations

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Marco Masia, Dr Paolo Nicolini

  4. Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach

    Article • The Journal of Chemical Physics, October 2013, American Institute of Physics

    Marco Masia

  5. Characterization of the Methane–Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations

    Article • Journal of Chemical Theory and Computation, October 2013, American Chemical Society (ACS)

    Marco Masia

  6. Erratum: “Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory” [J. Chem. Phys. 139, 044120 (2013)]

    Article • The Journal of Chemical Physics, September 2013, American Institute of Physics

    Marco Masia

  7. Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks

    Article • Chemical Physics Letters, August 2013, Elsevier

    Marco Masia

  8. QM/MM simulation of diffusive systems at low computational cost

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Marco Masia

  9. Water Nanoconfined in Clays: The Structure of Na Vermiculite Revisited by Ab Initio Simulations

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Marco Masia

  10. Influence of Site-Dependent Pigment–Protein Interactions on Excitation Energy Transfer in Photosynthetic Light Harvesting

    Article • The Journal of Physical Chemistry B, April 2013, American Chemical Society (ACS)

    Marco Masia

  11. Estimating Chloride Polarizability in a Water Solution

    Article • The Journal of Physical Chemistry A, April 2013, American Chemical Society (ACS)

    Marco Masia

  12. Mesoionic Complexes of Platinum(II) Derived from “Rollover” Cyclometalation: A Delicate Balance between Pt–C(sp3) and Pt–C(sp2) Bond Cleavage as a Result of Different Reaction Conditions

    Article • Organometallics, January 2013, American Chemical Society (ACS)

    Marco Masia, Professor Maria Agostina Cinellu

  13. Unraveling the Role of Water in the Stereoselective Step of Aqueous Proline‐Catalyzed Aldol Reactions

    Article • Chemistry - A European Journal, October 2012, Wiley

    Marco Masia

  14. How polarization damping affects ion solvation dynamics

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Marco Masia

  15. How polarization damping affects ion solvation dynamics

    Article • February 2012, Springer Science + Business Media

    Marco Masia

  16. Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

    Article • The Journal of Chemical Physics, February 2012, American Institute of Physics

    Marco Masia

  17. Aqueous halide potentials from force matching of Car–Parrinello data

    Article • Computational and Theoretical Chemistry, February 2012, Elsevier

    Marco Masia

  18. Erratum to “Improving the force matching algorithm: Application to a simple point charge flexible model of water” [Comput. Phys. Comm. 182 (9) (2011) 1954–1957]

    Article • Computer Physics Communications, November 2011, Elsevier

    Marco Masia

  19. Improving the force matching algorithm: Application to a simple point charge flexible model of water

    Article • Computer Physics Communications, September 2011, Elsevier

    Marco Masia

  20. Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations

    Article • Journal of Chemical Theory and Computation, May 2011, American Chemical Society (ACS)

    Marco Masia

  21. Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters

    Article • Journal of the American Chemical Society, February 2011, American Chemical Society (ACS)

    Marco Masia

  22. A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Marco Masia

  23. Constructing simple yet accurate potentials for describing the solvation of HCl/waterclusters in bulk helium and nanodroplets

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Marco Masia, Adem Tekin

  24. The polarizable point dipoles method with electrostatic damping: Implementation on a model system

    Article • The Journal of Chemical Physics, December 2010, American Institute of Physics

    Marco Masia

  25. Role of the reagents consumption in the chaotic dynamics of the Belousov–Zhabotinsky oscillator in closed unstirred reactors

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Marco Masia, Dr Federico Rossi

  26. Transferability of polarizable models for ion-water electrostatic interaction

    Article • Journal of Physics Conference Series, June 2009, Institute of Physics Publishing

    Marco Masia

  27. On Ion and Molecular Polarization of Halides in Water

    Article • Journal of Chemical Theory and Computation, May 2009, American Chemical Society (ACS)

    Marco Masia

  28. Bifurcations in spiral tip dynamics induced by natural convection in the Belousov–Zhabotinsky reaction

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Marco Masia

  29. Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties

    Article • ACS Nano, July 2008, American Chemical Society (ACS)

    Marco Masia

  30. Ab initio based polarizable force field parametrization

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Marco Masia

  31. Ruelle–Takens–Newhouse scenario in reaction-diffusion-convection system

    Article • The Journal of Chemical Physics, March 2008, American Institute of Physics

    Marco Masia

  32. Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl−Water Aggregates

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Marco Masia

  33. Polarization damping in halide–water dimers

    Article • Chemical Physics Letters, March 2006, Elsevier

    Marco Masia

  34. On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Marco Masia

  35. On the performance of molecular polarization methods close to a point charge

    Article • Computer Physics Communications, July 2005, Elsevier

    Marco Masia

  36. On the coupling between molecular diffusion and solvation shell exchange

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Marco Masia

  37. Diffusion coefficient of ionic solvation shell molecules

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Marco Masia

  38. A ternary nonequilibrium phase diagram for a closed unstirred Belousov–Zhabotinsky system

    Article • Chemical Physics, January 2005, Elsevier

    Marco Masia

  39. Computational Study of γ-Butyrolactone and Li+/γ-butyrolactone in Gas and Liquid Phases

    Article • The Journal of Physical Chemistry B, October 2004, American Chemical Society (ACS)

    Marco Masia

  40. On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

    Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

    Marco Masia

  41. Ethylene Carbonate−Li+:  A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases

    Article • The Journal of Physical Chemistry B, January 2004, American Chemical Society (ACS)

    Marco Masia

  42. Role of the Reactor Geometry in the Onset of Transient Chaos in an Unstirred Belousov−Zhabotinsky System

    Article • The Journal of Physical Chemistry A, May 2003, American Chemical Society (ACS)

    Marco Masia

  43. Reaction Rate Theory Approach to Thermodynamic State Dependence of Hydration Shell Exchange for Li+(Aq)

    Article • The Journal of Physical Chemistry B, March 2003, American Chemical Society (ACS)

    Marco Masia

  44. Recurrence quantification analysis of spatio-temporal chaotic transient in a closed unstirred Belousov–Zhabotinsky reaction

    Article • Physical Chemistry Chemical Physics, December 2001, Royal Society of Chemistry

    Marco Masia

  45. Effect of temperature in a closed unstirred Belousov–Zhabotinsky system

    Article • Chemical Physics Letters, June 2001, Elsevier

    Marco Masia