The Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

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Publications 1997 - 2009

University of Utah

44. Proton transfer studied using a combined ab initio reactive potential energy surface with quantum path

      integral methodology. K.F. Wong, J. Sonnenberg, F. Paesani, T. Yamamoto, J. Vanicek, W. Zhang, H.B. Schlegel,  

      D.A. Case, T.E. Cheatham, III, W.H. Miller, G.A. Voth, J. Chem. Theory Comp. 6, 2566 (2010). [link]

43. Quantum dynamical effects in liquid water. A semiclassical study on the diffusion and the infrared     

      absorption spectrum. J. Liu, W.H. Miller, F. Paesani, W. Zhang, D.A. Case, J. Chem. Phys. 131, 164509 (2009).

      [link]

42. Infrared spectroscopy and hydrogen-bond dynamics in liquid water from centroid molecular dynamics with

      an ab initio-based force field. F. Paesani, S.S. Xantheas, G.A. Voth, J. Phys. Chem. B 113, 13118 (2009). [link]

41. The properties of water: Insights from quantum simulations. F. Paesani, G.A. Voth, J. Phys. Chem. B 113, 5702

      (2009). [link]  

40. Hydrated excess proton at water-hydrophobic interfaces. S. Iuchi, H. Chen, F. Paesani, G.A. Voth, J. Phys.  

      Chem. B 113, 4017 (2009). [link]

39. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy

      method. F. Paesani, G.A. Voth, J. Chem. Phys. 129, 194113 (2008). [link]

38. Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water. O.  

      Markovitch, H. Chen, S. Izvekov, F. Paesani, G.A. Voth, N. Agmon, J. Phys. Chem. B 112, 9456 (2008). [link]

37. Quantum effects strongly influence the surface premelting of ice. F. Paesani, G.A. Voth, J. Phys. Chem. C 112,

      324 (2008). [link]

36. An improved multistate empirical valence bond model for aqueous proton transport. Y. Wu, H. Chen, F. Wang,

      F. Paesani, G.A. Voth, J. Phys. Chem. B 112, 467 (2008). [link]

35. Quantum effects in liquid water from an ab initio-based polarizable force field. F. Paesani, S. Iuchi, G.A. Voth,

      J. Chem. Phys. 127, 074506 (2007). [link]

34. An accurate and simple quantum model for liquid water. F. Paesani, W. Zhang, T.E. Cheatham, III, D.A. Case,  

      G.A. Voth, J. Chem. Phys. 125, 184507 (2006). [link]

UC Berkeley

33. Rovibrational Spectra for the HCCCN·HCN and HCN·HCCCN Binary Complexes in 4He Droplets. F. Paesani,    

      K.B Whaley, G.E. Douberly, R.E. Miller, J. Phys. Chem. A 111, 7516 (2007). [link]

32. Local superfluidity in inhomogeneous systems. Y. Kwon, F. Paesani, K.B. Whaley, Phys. Rev. B. 74, 174522

      (2006). [link]

31. Vibrational shifts of OCS in mixed clusters of parahydrogen  and helium. F. Paesani, K.B. Whaley, J. Chem.  

      Phys. 124, 234310 (2006). [link]

30. Potential energy surface and infrared spectra of OCS hydrogen complexes. F. Paesani, K.B. Whaley, Mol.

      Phys. 104, 61 (2006). [link]

29. Path integral methods for rotating molecules in superfluids. R.E. Zillich, F. Paesani, Y. Kwon, K.B. Whaley, J.

      Chem. Phys. 123, 114301 (2005). [link]

28. OCS in para-hydrogen clusters: rotational dynamics and superfluidity. F. Paesani, R.E. Zillich, Y. Kwon, K.B.

      Whaley, J. Chem. Phys. 122, 181106 (2005). [link]

27. Onset of superfluidity in small CO2(4He)N clusters. F. Paesani, Y. Kwon, K.B. Whaley, Phys. Rev. Lett. 94, 153401

      (2005). [link]

26. Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry. F. Paesani,

      K.B. Whaley, J. Chem. Phys. 121, 5293 (2004). [link]

25. Interaction potentials and rovibrational spectroscopy of HeN-OCS complexes. F. Paesani, K.B. Whaley, J.  

      Chem. Phys. 121, 4180 (2004). [link]

24. OCS in small para-hydrogen clusters: energetics and structures with N = 1 - 8 complexed hydrogen

      molecules. F. Paesani, R.E. Zillich, K.B. Whaley, J. Chem. Phys. 119, 11682 (2003). [link]       

23. Transition from molecular complex to quantum solvation in 4HeNOCS. F. Paesani, A. Viel, F.A. Gianturco, K.B.

      Whaley, Phys. Rev. Lett. 90, 73401 (2003). [link]

22. Effects of molecular rotation on densities in doped 4He droplets. M.V. Patel, A. Viel, F. Paesani, P. Huang, K.B.

      Whaley, J. Chem. Phys. 118, 5011 (2003). [link]

University of Rome "La Sapienza"

21. Ground states of weakly bound three atom systems: energies and shapes of 4He2X clusters from Monte Carlo

      calculations. C. Di Paola, F.A. Gianturco, F. Paesani, G. Delgado-Barrio, S. Miret-Artes, P. Villarreal, I. Baccarelli,

      T. Gonzalez-Lezana, J. Phys. B 35, 2643 (2002). [link]

20. A variational method to treat diffuse states in weakly bound trimers. T. Gonzalez-Lezana, S. Miret-Artes,

      G. Delgado-Barrio, P. Villarreal, J. Rubayo-Soneria, I. Baccarelli, F. Paesani, F.A. Gianturco, Comp. Phys. Comm.

      145, 156 (2002). [link]

19. Cluster nucleation effects in CO(Ar)N: A stochastic treatment. F. Paesani, F.A. Gianturco, J. Chem. Phys. 117,

      709 (2002). [link]

18. Vibrational effects in a weakly-interacting quantum solvent: the CO molecule in 4He gas and in 4He droplets.  

      F. Paesani, F.A. Gianturco, J. Chem. Phys. 116, 10170 (2002). [link]

17. Microsolvation and vibrational shifts of OCS in helium clusters. F. Paesani, F.A. Gianturco, K.B. Whaley,

      J. Chem. Phys. 115, 10225 (2001).

16. Molecular evidence for selective localization of a quantum solvent: OCS in helium droplets. F. Paesani,  

      F.A. Gianturco, K.B. Whaley, Europhys. Lett. 56, 658 (2001). [link]

15. The rovibrational structure of the Ar-CO complex from a model interaction potential. F.A. Gianturco,

      F. Paesani, J. Chem. Phys. 115, 249 (2001). [link]

14. The rovibrational structure of He-CO complex from a model interaction potential. F.A. Gianturco, F. Paesani,

      Mol. Phys. 99, 689 (2001). [link]

13. The structure of a weakly bound ionic trimer: Calculations for the He2H- complex. F.A. Gianturco, F. Paesani,

      I. Baccarelli, G. Delgado-Barrio, T. Gonzalez-Lezana, S. Miret-Artés, P. Villarreal, G.B. Bendazzoli, S. Evangelisti,

      J. Chem. Phys. 114, 5520 (2001). [link]

12. Testing intermolecular potentials with scattering experiments: He-CO rotationally inelastic collisions.

      E. Bodo, F.A. Gianturco, F. Paesani, Z. Phys. Chem. 214, 1013 (2000). [link]

11. Testing van der Waals interactions with quantum dynamics: repulsive anisotropy and well depth in the LiH +  

      He system. E. Bodo, F.A. Gianturco, R. Martinazzo, F. Paesani, M. Raimondi, J. Chem. Phys. 113, 11071 (2000).

      [link]

10. The He-OCS van der Waals potential from model calculations: bound states, stable structures, and  

      vibrational couplings. F.A. Gianturco, F. Paesani, J. Chem. Phys. 113, 3011 (2000). [link]

  9. Structural properties and quantum effects in clusters. II. Quantum Monte Carlo calculations for the smaller

      aggregates. B. Balta, F.A. Gianturco, F. Paesani,  Chem. Phys. 254, 215 (2000). [link]

  8. A stochastic study of microsolvation. II. Structures of CO in small helium clusters. F.A. Gianturco,  

      M. Lewerenz, F. Paesani, J.P. Toennies, J. Chem. Phys. 112, 2239 (2000). [link]

  7. A stochastic study of microsolvation. I. Structures of CO in small argon clusters. F.A. Gianturco, M. Lewerenz,

      F. Paesani, J.P. Toennies, J. Chem. Phys. 111, 9897 (1999). [link]

  6. Can the LiH molecule bind He atoms? A computational experiment. F.A. Gianturco, F. Paesani, R. Curik,

      G. Delgado-Barrio, T. Gonzalez-Lezana, S. Miret-Artes, P. Villarreal. Chem. Phys. Lett. 311, 255 (1999). [link]

  5. The thermal diffusion factor of Ar-CO2 mixtures: new measurements and comparison with quantum

      calculations. F.A. Gianturco, F. Paesani, M.F. Laranjeira, V. Vassilenko, M.A. Cunha, A.G. Shashkov,

      A.F. Zolotoukhina, Mol. Phys. 97, 869 (1999). [link]

  4. Intermolecular forces from density functional theory: III a multiproperty analysis for the Ar(1S)-CO(1Σ)

      interaction. F.A. Gianturco, F. Paesani, M.F. Laranjeira, V. Vassilenko, M.A. Cunha, J. Chem. Phys. 110, 7832

      (1999). [link]

  3. On atomic delocalization in molecular clusters with rare gases, F.A. Gianturco, M. Lewerenz, F. Paesani,  

     J.P. Toennies, Chem. Eur. J. 55, 405 (1999). [link]

  2. Computed and measured transport coefficients for CO-He mixtures: testing a density functional approach.  

      F.A. Gianturco, F. Paesani, M.F. Laranjeira, V. Vassilenko, M.A. Cunha, A.G. Shashkov, A.F. Zolotoukhina.

      Mol. Phys. 94, 605 (1998). [link]         

  1. Computed and measured thermal diffusion factor for CO-He mixtures: a test of recent potentials.

      F.A. Gianturco, F. Paesani, M.F. Laranjeira, V. Vassilenko, M.A. Cunha, A.G. Shashkov, A.F. Zolotoukhina.

      Mol. Phys. 92, 957 (1997). [link]

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