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    Francesco Paesani

    TitleResearcher
    SchoolUniversity of California, San Diego
    DepartmentChemistry and Biochemistry
    Address9500 Gilman Drive #0314
    CA La Jolla 92093
    Phone858-822-3383
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      Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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      1. Parent LR, Pham CH, Patterson JP, Denny MS, Cohen SM, Gianneschi NC, Paesani F. Pore Breathing of Metal-Organic Frameworks by Environmental Transmission Electron Microscopy. J Am Chem Soc. 2017 Sep 27. PMID: 28942647.
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      2. Moberg DR, Straight SC, Knight C, Paesani F. Molecular Origin of the Vibrational Structure of Ice Ih. J Phys Chem Lett. 2017 Jun 15; 8(12):2579-2583. PMID: 28541703.
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      3. Brown SE, Götz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F. Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy. J Am Chem Soc. 2017 May 24; 139(20):7082-7088. PMID: 28464604.
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      4. Pham CH, Reddy SK, Chen K, Knight C, Paesani F. Many-Body Interactions in Ice. J Chem Theory Comput. 2017 Apr 11; 13(4):1778-1784. PMID: 28245359.
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      5. Qiu Y, Odendahl N, Hudait A, Mason R, Bertram AK, Paesani F, DeMott PJ, Molinero V. Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice. J Am Chem Soc. 2017 Mar 01; 139(8):3052-3064. PMID: 28135412.
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      6. Reddy SK, Straight SC, Bajaj P, Huy Pham C, Riera M, Moberg DR, Morales MA, Knight C, Götz AW, Paesani F. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice. J Chem Phys. 2016 Nov 21; 145(19):194504. PMID: 27875875.
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      7. Riera M, Götz AW, Paesani F. The i-TTM model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions. Phys Chem Chem Phys. 2016 Nov 09; 18(44):30334-30343. PMID: 27711564.
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      8. Pham CH, Paesani F. Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Pyrazine Adsorption. J Phys Chem Lett. 2016 Oct 06; 7(19):4022-4026. PMID: 27669346.
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      9. Paesani F. Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions. Acc Chem Res. 2016 Sep 20; 49(9):1844-51. PMID: 27548325.
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      10. Cisneros GA, Wikfeldt KT, Ojamäe L, Lu J, Xu Y, Torabifard H, Bartók AP, Csányi G, Molinero V, Paesani F. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chem Rev. 2016 07 13; 116(13):7501-28. PMID: 27186804.
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      11. Bajaj P, Götz AW, Paesani F. Toward Chemical Accuracy in the Description of Ion-Water Interactions through Many-Body Representations. I. Halide-Water Dimer Potential Energy Surfaces. J Chem Theory Comput. 2016 Jun 14; 12(6):2698-705. PMID: 27145081.
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      12. Pham CH, Cirera J, Paesani F. Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Water Adsorption. J Am Chem Soc. 2016 May 18; 138(19):6123-6. PMID: 27149014.
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      13. Straight SC, Paesani F. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics. J Phys Chem B. 2016 Aug 25; 120(33):8539-46. PMID: 27109247.
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      14. Terranova ZL, Paesani F. The effects of framework dynamics on the behavior of water adsorbed in the [Zn(l-L)(Cl)] and Co-MOF-74 metal-organic frameworks. Phys Chem Chem Phys. 2016 Mar 21; 18(11):8196-204. PMID: 26928975.
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      15. Medders GR, Paesani F. Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum. J Am Chem Soc. 2016 Mar 23; 138(11):3912-9. PMID: 26943730.
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      16. Borges DD, Devautour-Vinot S, Jobic H, Ollivier J, Nouar F, Semino R, Devic T, Serre C, Paesani F, Maurin G. Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight. Angew Chem Int Ed Engl. 2016 Mar 14; 55(12):3919-24. PMID: 26889765.
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      17. Arismendi-Arrieta DJ, Riera M, Bajaj P, Prosmiti R, Paesani F. i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions. J Phys Chem B. 2016 Mar 03; 120(8):1822-32. PMID: 26560189.
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      18. Medders GR, Götz AW, Morales MA, Bajaj P, Paesani F. On the representation of many-body interactions in water. J Chem Phys. 2015 Sep 14; 143(10):104102. PMID: 26374013.
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      19. Medders GR, Paesani F. On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water. J Chem Phys. 2015 Jun 07; 142(21):212411. PMID: 26049431.
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      20. Medders GR, Paesani F. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics. J Chem Theory Comput. 2015 Mar 10; 11(3):1145-54. PMID: 26579763.
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      21. Wolke CT, Menges FS, Tötsch N, Gorlova O, Fournier JA, Weddle GH, Johnson MA, Heine N, Esser TK, Knorke H, Asmis KR, McCoy AB, Arismendi-Arrieta DJ, Prosmiti R, Paesani F. Thermodynamics of water dimer dissociation in the primary hydration shell of the iodide ion with temperature-dependent vibrational predissociation spectroscopy. J Phys Chem A. 2015 Mar 12; 119(10):1859-66. PMID: 25647222.
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      22. Lin W, Clark AJ, Paesani F. Effects of surface pressure on the properties of Langmuir monolayers and interfacial water at the air-water interface. Langmuir. 2015 Feb 24; 31(7):2147-56. PMID: 25642579.
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      23. Lin W, Paesani F. Infrared spectra of HCl(H2O)n clusters from semiempirical Born-Oppenheimer molecular dynamics simulations. J Phys Chem A. 2015 May 14; 119(19):4450-6. PMID: 25397914.
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      24. Rossi M, Liu H, Paesani F, Bowman J, Ceriotti M. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase. J Chem Phys. 2014 Nov 14; 141(18):181101. PMID: 25399122.
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      25. Cirera J, Babin V, Paesani F. Theoretical modeling of spin crossover in metal-organic frameworks: [Fe(pz)2Pt(CN)4] as a case study. Inorg Chem. 2014 Oct 20; 53(20):11020-8. PMID: 25271873.
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      26. Babin V, Leforestier C, Paesani F. Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient. J Chem Theory Comput. 2014 Aug 12; 10(8):3585. PMID: 26588322.
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      27. Medders GR, Paesani F. Water Dynamics in Metal-Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy. J Phys Chem Lett. 2014 Aug 21; 5(16):2897-902. PMID: 26278096.
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      28. Medders GR, Babin V, Paesani F. Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties. J Chem Theory Comput. 2014 Aug 12; 10(8):2906-10. PMID: 26588266.
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      29. Babin V, Leforestier C, Paesani F. Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient. J Chem Theory Comput. 2014 May 13; 10(5):2212. PMID: 26580545.
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      30. Park K, Lin W, Paesani F. Fast and slow proton transfer in ice: the role of the quasi-liquid layer and hydrogen-bond network. J Phys Chem B. 2014 Jul 17; 118(28):8081-9. PMID: 24689651.
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      31. Babin V, Medders GR, Paesani F. Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters. J Chem Theory Comput. 2014 Apr 08; 10(4):1599-607. PMID: 26580372.
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      32. Babin V, Leforestier C, Paesani F. Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient. J Chem Theory Comput. 2013 Dec 10; 9(12):5395-403. PMID: 26592277.
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      33. Medders GR, Paesani F. Many-Body Convergence of the Electrostatic Properties of Water. J Chem Theory Comput. 2013 Nov 12; 9(11):4844-52. PMID: 26583403.
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      34. Lin W, Paesani F. Systematic study of structural and thermodynamic properties of HCl(H2O)n clusters from semiempirical replica exchange simulations. J Phys Chem A. 2013 Aug 15; 117(32):7131-41. PMID: 23537473.
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      35. Allen CA, Boissonnault JA, Cirera J, Gulland R, Paesani F, Cohen SM. Chemically crosslinked isoreticular metal-organic frameworks. Chem Commun (Camb). 2013 Apr 21; 49(31):3200-2. PMID: 23486829.
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      36. Hou GL, Lin W, Deng SH, Zhang J, Zheng WJ, Paesani F, Wang XB. Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications. J Phys Chem Lett. 2013 Mar 07; 4(5):779-85. PMID: 26281932.
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      37. Medders GR, Babin V, Paesani F. A Critical Assessment of Two-Body and Three-Body Interactions in Water. J Chem Theory Comput. 2013 Feb 12; 9(2):1103-14. PMID: 26588754.
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      38. Babin V, Medders GR, Paesani F. Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase. J Phys Chem Lett. 2012 Dec 20; 3(24):3765-9. PMID: 26291108.
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      39. Baron R, Setny P, Paesani F. Water structure, dynamics, and spectral signatures: changes upon model cavity-ligand recognition. J Phys Chem B. 2012 Nov 26; 116(46):13774-80. PMID: 23102165.
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      40. Cirera J, Sung JC, Howland PB, Paesani F. The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr). J Chem Phys. 2012 Aug 07; 137(5):054704. PMID: 22894368.
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      41. Cirera J, Paesani F. Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin change systems. Inorg Chem. 2012 Aug 06; 51(15):8194-201. PMID: 22817277.
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      42. Park K, Götz AW, Walker RC, Paesani F. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems. J Chem Theory Comput. 2012 Aug 14; 8(8):2868-77. PMID: 26592126.
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      43. Wang Y, Babin V, Bowman JM, Paesani F. The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both. J Am Chem Soc. 2012 Jul 11; 134(27):11116-9. PMID: 22731508.
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      44. Grosch JS, Paesani F. Molecular-level characterization of the breathing behavior of the jungle-gym-type DMOF-1 metal-organic framework. J Am Chem Soc. 2012 Mar 07; 134(9):4207-15. PMID: 22313371.
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      45. Park K, Lin W, Paesani F. A refined MS-EVB model for proton transport in aqueous environments. J Phys Chem B. 2012 Jan 12; 116(1):343-52. PMID: 22107267.
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      46. Paesani F. Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations. Phys Chem Chem Phys. 2011 Nov 28; 13(44):19865-75. PMID: 21892511.
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      47. Paesani F. Temperature-dependent infrared spectroscopy of water from a first-principles approach. J Phys Chem A. 2011 Jun 30; 115(25):6861-71. PMID: 21247204.
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      48. Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vanícek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. J Chem Theory Comput. 2010 Sep 14; 6(9):2566-2580. PMID: 21116485.
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      49. Paesani F, Voth GA. A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. J Chem Phys. 2010 Jan 07; 132(1):014105. PMID: 20078147.
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      50. Liu J, Miller WH, Paesani F, Zhang W, Case DA. Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum. J Chem Phys. 2009 Oct 28; 131(16):164509. PMID: 19894958.
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      51. Paesani F, Xantheas SS, Voth GA. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. J Phys Chem B. 2009 Oct 01; 113(39):13118-30. PMID: 19722542.
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      52. Paesani F, Voth GA. The properties of water: insights from quantum simulations. J Phys Chem B. 2009 Apr 30; 113(17):5702-19. PMID: 19385690.
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      53. Iuchi S, Chen H, Paesani F, Voth GA. Hydrated excess proton at water-hydrophobic interfaces. J Phys Chem B. 2009 Apr 02; 113(13):4017-30. PMID: 18821788.
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      54. Paesani F, Voth GA. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. J Chem Phys. 2008 Nov 21; 129(19):194113. PMID: 19026051.
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      55. Markovitch O, Chen H, Izvekov S, Paesani F, Voth GA, Agmon N. Special pair dance and partner selection: elementary steps in proton transport in liquid water. J Phys Chem B. 2008 Aug 07; 112(31):9456-66. PMID: 18630857.
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      56. Wu Y, Chen H, Wang F, Paesani F, Voth GA. An improved multistate empirical valence bond model for aqueous proton solvation and transport. J Phys Chem B. 2008 Jan 17; 112(2):467-82. PMID: 17999484.
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      57. Paesani F, Iuchi S, Voth GA. Quantum effects in liquid water from an ab initio-based polarizable force field. J Chem Phys. 2007 Aug 21; 127(7):074506. PMID: 17718619.
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      58. Paesani F, Whaley KB, Douberly GE, Miller RE. Rovibrational spectra for the HCCCN*HCN and HCN*HCCCN binary complexes in 4He droplets. J Phys Chem A. 2007 Aug 09; 111(31):7516-28. PMID: 17595066.
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      59. Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA. An accurate and simple quantum model for liquid water. J Chem Phys. 2006 Nov 14; 125(18):184507. PMID: 17115765.
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      60. Paesani F, Whaley KB. Vibrational shifts of OCS in mixed clusters of parahydrogen and helium. J Chem Phys. 2006 Jun 21; 124(23):234310. PMID: 16821921.
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      61. Zillich RE, Paesani F, Kwon Y, Whaley KB. Path integral methods for rotating molecules in superfluids. J Chem Phys. 2005 Sep 15; 123(11):114301. PMID: 16392553.
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      62. Paesani F, Zillich RE, Kwon Y, Whaley KB. OCS in para-hydrogen clusters: rotational dynamics and superfluidity. J Chem Phys. 2005 May 08; 122(18):181106. PMID: 15918687.
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      63. Paesani F, Kwon Y, Whaley KB. Onset of superfluidity in small CO2(4He)N clusters. Phys Rev Lett. 2005 Apr 22; 94(15):153401. PMID: 15904142.
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      64. Paesani F, Whaley KB. Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry. J Chem Phys. 2004 Sep 15; 121(11):5293-311. PMID: 15352823.
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      65. Paesani F, Whaley KB. Interaction potentials and rovibrational spectroscopy of He(N)-OCS complexes. J Chem Phys. 2004 Sep 01; 121(9):4180-92. PMID: 15332966.
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      66. Paesani F, Viel A, Gianturco FA, Whaley KB. Transition from molecular complex to quantum solvation in 4HeNOCS. Phys Rev Lett. 2003 Feb 21; 90(7):073401. PMID: 12633226.
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