2016

52.Ioannis Skarmoutsos, MM & Elvira Guàrdia
Structural and dipolar fluctuations in liquid water: A Car–Parrinello molecular dynamics study. [DOI:10.1016/j.cplett.2016.02.008]
Chem. Phys. Lett. 648, 102 (2016).



2015

51. Pierfranco Demontis, Jorge Gulín-González, MM, Marco Sant & Giuseppe B. Suffritti
The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study. [DOI:10.1063/1.4922930]
J. Chem. Phys. 142, 244507 (2015).

50. Elvira Guàrdia, Ioannis Skarmoutsos & MM
Hydrogen Bonding and Related Properties in Liquid Water: A Car–Parrinello Molecular Dynamics Simulation Study. [DOI:10.1021/jp507196q]
J. Phys. Chem. B 119, 8926 (2015).

49. Motoyuki Shiga & MM
Quasi-boundary based on exchange symmetry theory for multilevel simulations [DOI:10.1080/08927022.2014.938068]
Molecular Simulation 10, 827 (2015).



2014

48. MM, Elvira Guàrdia & Paolo Nicolini
The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives. [DOI:10.1002/qua.24621]
Int. J. Quantum. Chem. 114, 1036 (2014).

47. Pierfranco Demontis, MM & Giuseppe B. Suffritti
Peculiar Structure of Water in Slightly Superhydrated Vermiculite Clay Studied by Car–Parrinello Molecular Dynamics Simulations. [DOI:10.1021/jp409723x]
J. Phys. Chem. C (2014) 118, 7923.

46. Giuseppe B. Suffritti, Pierfranco Demontis, Jorge Gulín-González & MM
Distributions of single-molecule properties as tools for the study of dynamical heterogeneities in nanoconfined water. [DOI:10.1088/0953-8984/26/15/155103]
J. Phys.: Condens. Matter (2014) 26, 155103.



2013

45. Paolo Nicolini, Elvira Guàrdia & MM
Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching. [DOI:10.1063/1.4829444]
J. Chem. Phys. (2013) 139, 184111.

44. Carles Calero, Jordi Martí, Elvira Guàrdia & MM
Characterization of the Methane–Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations. [DOI:10.1021/ct400554q]
J. Chem. Theory and Comput. (2013) 9, 5070.

43. Motoyuki Shiga & MM
Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach. [DOI:10.1063/1.4823729]
J. Chem. Phys. (2013) 139, 144103.

42. Motoyuki Shiga & MM
Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory. [DOI:10.1063/1.4816629]
J. Chem. Phys. (2013) 139, 044120.

41. Motoyuki Shiga & MM
Erratum: "Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory" [J. Chem. Phys. 139, 044120 (2013)]. [DOI:10.1063/1.4821990]
J. Chem. Phys. (2013) 139, 119901.

40. Pierfranco Demontis, MM & Giuseppe B. Suffritti
Water Nanoconfined in Clays. The Structure of Na Vermiculite Revisited by Ab Initio Simulations. [DOI:10.1021/jp4007944]
J. Phys. Chem. C (2013) 117, 15583.

39. Malay Kumar Rana, Giuseppe B. Suffritti, Pierfranco Demontis & MM
Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks [DOI:10.1016/j.cplett.2013.06.062]
Chem. Phys. Lett. (2013) 580, 99.

38. Eva Rivera, Daniel Montemayor, MM & David F. Coker
Influence of Site-Dependent Pigment-Protein Interactions on Excitation Energy Transfer in Photosynthetic Light Harvesting. [DOI:10.1021/jp4011586]
J. Phys. Chem. B (2013) 117, 5510.

37. MM
Estimating Chloride Polarizability in a Water Solution. [DOI:10.1021/jp400304g]
J. Phys. Chem. A (2013) 117, 3221.

36. Luca Maidich, Giuseppina Zuri, Sergio Stoccoro, Maria Agostina Cinellu, MM & Antonio Zucca
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. [DOI:10.1021/om300824d]
Organometallics (2013) 32, 438.



2012

35. Jordi Ribas-Arino, Maria Angels Carvajal, Alain Chaumont & MM
Unraveling the Role of Water in the Stereoselective Step of Aqueous Proline-Catalyzed Aldol Reactions. [DOI:10.1002/chem.201200007]
Chem. Eur. J. (2012) 18, 15868.

34. Elvira Guàrdia, Ausias March Calvo & MM
How polarization damping affects ion solvation dynamics. [DOI:10.1007/s00214-012-1152-8]
Theor. Chem. Acc. (2012) 131, 1152.

33. Jonàs Sala, Elvira Guàrdia, Jordi Martí, Daniel Spångberg & MM
Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. [DOI:10.1063/1.3679402]
J. Chem. Phys. (2012) 136, 054103.

32. Daniel Spångberg, Elvira Guàrdia & MM
Aqueous halide potentials from force matching of Car–Parrinello data. [DOI:10.1016/j.comptc.2011.12.011]
Comp. Theor. Chem. (2012) 982, 58.

31. Giuseppe B. Suffritti, Pierfranco Demontis, Jorge Gulín-González & MM
Computer simulations of dynamic crossover phenomena in nanoconfined water. [DOI:10.1088/0953-8984/24/6/064110]
J. Phys.: Condens. Matter (2012) 24, 064110.



2011

30. Luigi Ciotti, Marcello Antonio Budroni, MM, Nadia Marchettini & Mauro Rustici
Competition Between Transport Phenomena in a reaction–diffusion-convection System. [DOI:10.1016/j.cplett.2011.07.052]
Chem. Phys. Lett. (2011) 512, 290.

29. A. Daniel Boese, Harald Forbert, MM, Adem Tekin, Dominik Marx & Georg Jansen
Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets. [DOI:10.1039/c1cp20991d]
Phys. Chem. Chem. Phys. (2011) 13, 14550.

28. Harald Forbert, MM, Anna Kaczmarek-Kedziera, Nisanth N. Nair & Dominik Marx
Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters. [DOI:10.1021/ja1099209]
J. Am. Chem. Soc. (2011) 133, 4062.

27. Malay K. Rana, Federico G. Pazzona, Giuseppe B. Suffritti, Pierfranco Demontis & MM
Estimation of Partial Charges in small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations. [DOI:10.1021/ct100685p]
J. Chem. Theory and Comput. (2011) 7, 1575.

26. S. R. Varanasi, Parveen Kumar, MM, P. Demontis, G. B. Suffritti and S. Yashonath
A Molecular Dynamics Study and Molecular Level Explanation of Pressure Dependence of Ionic Conductivity of Potassium Chloride in Water. [DOI:10.1039/c1cp00026h]
Phys. Chem. Chem. Phys. (2011) 13, 10877.

25. Jonas Sala, Elvira Guardia & MM
Improving the force matching algorithm: Application to a simple point charge flexible model of water. [DOI:10.1016/j.cpc.2010.12.004]
Comp. Phys. Comm. (2011) 182, 1954.
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]. [DOI:10.1016/j.cpc.2011.06.012]
Comp. Phys. Comm. (2011) 182, 2443.



2010

24. Jonas Sala, Elvira Guardia & MM
The Polarizable Point Dipoles Method with Electrostatic Damping: Implementation on a Model System. [DOI:10.1063/1.3511713]
J. Chem. Phys. (2010) 133, 234101.

23. Nadia Marchettini, Marcello Antonio Budroni, Federico Rossi, MM, Maria Liria Turco Liveri & Mauro Rustici
Role of the Reagents Consumption in the Chaotic Dynamics of the Belousov-Zhabotinsky Oscillator in Closed Unstirred Reactors. [DOI:10.1039/c0cp00109k]
Phys. Chem. Chem. Phys. (2010) 12, 11062.

22. Pierfranco Demontis, Jorge Gulín-González, MM & Giuseppe B. Suffritti
The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment. [DOI:10.1088/0953-8984/22/28/284106]
J. Phys.: Condens. Matter (2010) 22, 284106.


2009

21. Anna Gutberlet, Gerhard Schwaab, Ozgur Birer, MM, Anna Kaczmarek, Harald Forbert, Martina Havenith & Dominik Marx
Aggregation-Induced Dissociation of HCl(H2O)4 below 1 K: the Smallest Droplet of Acid. [DOI:10.1126/science.1171753]
Science (2009), vol. 324, no. 5934, pp. 1545-1548.

20. Elvira Guardia, Ioannis Skarmoutsos & MM
On Ion and Molecular Polarization of Halides in Water. [DOI:10.1021/ct900096n]
J. Chem. Theory. and Comput. (2009), 5, 1449.

19. MM
Transferability of polarizable models for ion-water electrostatic interaction. [DOI:10.1088/1742-6596/177/1/012004]
J. Phys. Conf. Series. (2009) 177, 012004.

18. Marcello Antonio Budroni, MM, Mauro Rustici, Nadia Marchettini & Vitaly Volpert
Bifurcations in spiral tip dynamics induced by natural convection in the Belousov–Zhabotinsky reaction. [DOI:10.1063/1.3050356]
J. Chem. Phys. (2009) 130, 024902.


2008

17. Pierfranco Demontis, Jorge Gulín-González, Hervé Jobic, MM, Roberto Sale & Giuseppe B. Suffritti
Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties. [DOI:10.1021/nn800303r]
ACS Nano (2008) 2, 1603.

16. MM
Ab Initio Based Polarizable Force Field Parametrization. [DOI:10.1063/1.2919161]
J. Chem. Phys. (2008) 128, 184107.

15. Marcello Antonio Budroni, MM, Mauro Rustici, Nadia Marchettini, Vitaly Volpert & Pier Carlo Cresto
Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system. [DOI:10.1063/1.2894480]
J. Chem. Phys. (2008) 128, 111102.


2007

14. MM, Harald Forbert & Dominik Marx
Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl-Water Aggregates. [DOI:10.1021/jp0740494]
J. Phys. Chem. A (2007) 111, 12181.


2006

13. MM, Michael Probst & Rossend Rey
Polarization damping in halide-water dimers. [DOI:10.1016/j.cplett.2005.12.080]
Chem. Phys. Lett. (2006) 420, 267.


2005

12. MM, Michael Probst & Rossend Rey
On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. [DOI:10.1063/1.2075107]
J. Chem. Phys. (2005) 123, 164505.

11. MM, Michael Probst & Rossend Rey
On the Performance of Molecular Polarization Methods Close to a Point Charge. [DOI:10.1016/j.cpc.2005.03.074]
Comp. Phys. Comm. (2005) 169 (1-3), 331.

10. Klaus B. Moller, Rossend Rey, MM & James T. Hynes
On the Coupling between Molecular Diffusion and Solvation Shell Exchange. [DOI:10.1063/1.1863172]
J. Chem. Phys. (2005) 122, 114508.

9. MM & Rossend Rey
Diffusion coefficient of ionic solvation shell molecules. [DOI:10.1063/1.1856920]
J. Chem. Phys. (2005) 122, 094502.

8. Grazia Biosa, MM, Nadia Marchettini & Mauro Rustici
A ternary non-equilibrium phase diagram for a closed unstirred BZ system. [DOI:10.1016/j.chemphys.2004.07.050]
Chem. Phys. (2005) 308, 7.


2004

7. MM & Rossend Rey
Computational study of g-butyrolactone and Li+/g-butyrolactone in gas and liquid phases. [DOI:10.1021/jp046979i]
J. Phys. Chem. B (2004) 108, 17992.

6. MM, Michael Probst & Rossend Rey
On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge. [DOI:10.1063/1.1791637]
J. Chem. Phys. (2004) 121, 7362.

5. MM, Michael Probst & Rossend Rey
Ethylene carbonate-Li+: a theoretical study of structural and vibrational properties in gas and liquid phases. [DOI:10.1021/jp036673w]
J. Phys. Chem. B (2004) 108, 2016.


2003

4. Maria Liria Turco Liveri, Renato Lombardo, MM, Giuseppe Calvaruso & Mauro Rustici
Role of the reactor geometry in the onset of transient chaos in an unstirred Belousov-Zhabotinsky system. [DOI:10.1021/jp027213q]
J. Phys. Chem. A (2003) 107, 4834.

3. MM & Rossend Rey
Reaction rate theory approach to thermodynamic state dependence of hydration shell exchange for Li+(aq). [DOI:10.1021/jp022271x]
J. Phys. Chem. B (2003) 107, 2651.


2001

2. MM, Simone Bastianoni & Mauro Rustici
Recurrence quantification analysis of spatio temporal chaotic transient in a closed unstirred Belousov-Zhabotinsky reaction. [DOI:10.1039/b105833a]
Phys. Chem. Chem. Phys. (2001) 3, 551.

1. MM, Nadia Marchettini, Vincenzo Zambrano & Mauro Rustici
Effect of temperature in a closed unstirred Belousov-Zhabotinsky system. [DOI:10.1016/S0009-2614(01)00474-2]
Chem. Phys. Lett. (2001) 341 (3-4), 285.