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Francesco Paesani

Title(s)Professor, Chemistry and Biochemistry
SchoolAcademic Aff
Address9500 Gilman Drive #0314
La Jolla CA 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. to make corrections and additions.
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    1. Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II. J Chem Theory Comput. 2020 May 12; 16(5):3055-3072. Egan CK, Bizzarro BB, Riera M, Paesani F. PMID: 32250613.
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    2. Active learning of many-body configuration space: Application to the Cs+-water MB-nrg potential energy function as a case study. J Chem Phys. 2020 Apr 14; 152(14):144103. Zhai Y, Caruso A, Gao S, Paesani F. PMID: 32295371.
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    3. Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study. J Chem Theory Comput. 2020 Apr 14; 16(4):2246-2257. Riera M, Yeh EP, Paesani F. PMID: 32130003.
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    4. Computer simulations explain mutation-induced effects on the DNA editing by adenine base editors. Sci Adv. 2020 03; 6(10):eaaz2309. Rallapalli KL, Komor AC, Paesani F. PMID: 32181363.
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    5. The end of ice I. Proc Natl Acad Sci U S A. 2019 12 03; 116(49):24413-24419. Moberg DR, Becker D, Dierking CW, Zurheide F, Bandow B, Buck U, Hudait A, Molinero V, Paesani F, Zeuch T. PMID: 31685641.
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    6. Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites. Nat Commun. 2019 10 18; 10(1):4771. Rieth AJ, Hunter KM, Dinca M, Paesani F. PMID: 31628319.
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    7. Sun et al. Reply. Phys Rev Lett. 2019 08 30; 123(9):099602. Sun S, Tang F, Imoto S, Moberg DR, Ohto T, Paesani F, Bonn M, Backus EHG, Nagata Y. PMID: 31524490.
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    8. Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters. J Chem Theory Comput. 2019 Sep 10; 15(9):4816-4833. Egan CK, Paesani F. PMID: 31345030.
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    9. Low-order many-body interactions determine the local structure of liquid water. Chem Sci. 2019 Sep 21; 10(35):8211-8218. Riera M, Lambros E, Nguyen TT, Götz AW, Paesani F. PMID: 32133122.
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    10. Water is not a dynamic polydisperse branched polymer. Proc Natl Acad Sci U S A. 2019 07 02; 116(27):13169-13170. Head-Gordon T, Paesani F. PMID: 31239338.
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    11. Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide-Dihydrate Complexes. J Phys Chem Lett. 2019 Jun 06; 10(11):2823-2828. Bajaj P, Zhuang D, Paesani F. PMID: 31082245.
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    12. Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. J Chem Theory Comput. 2019 May 14; 15(5):2983-2995. Bizzarro BB, Egan CK, Paesani F. PMID: 30913392.
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    13. Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene. J Chem Theory Comput. 2019 Apr 09; 15(4):2359-2374. Ajala AO, Voora V, Mardirossian N, Furche F, Paesani F. PMID: 30860827.
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    14. Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide-Water Clusters. J Phys Chem A. 2019 Apr 04; 123(13):2843-2852. Bajaj P, Riera M, Lin JK, Mendoza Montijo YE, Gazca J, Paesani F. PMID: 30857387.
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    15. Halogen bonding in UiO-66 frameworks promotes superior chemical warfare agent simulant degradation. Chem Commun (Camb). 2019 Mar 19; 55(24):3481-3484. Kalaj M, Momeni MR, Bentz KC, Barcus KS, Palomba JM, Paesani F, Cohen SM. PMID: 30829360.
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    16. Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide-dihydrate complex. Nat Chem. 2019 04; 11(4):367-374. Bajaj P, Richardson JO, Paesani F. PMID: 30833718.
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    17. Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum-frequency generation spectroscopy. J Chem Phys. 2019 Jan 21; 150(3):034701. Moberg DR, Li Q, Reddy SK, Paesani F. PMID: 30660151.
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    18. Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution. J Phys Chem Lett. 2019 Feb 07; 10(3):406-412. Zhuang D, Riera M, Schenter GK, Fulton JL, Paesani F. PMID: 30629438.
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    19. Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential. Phys Rev Lett. 2018 Dec 14; 121(24):246101. Sun S, Tang F, Imoto S, Moberg DR, Ohto T, Paesani F, Bonn M, Backus EHG, Nagata Y. PMID: 30608741.
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    20. Disentangling Coupling Effects in the Infrared Spectra of Liquid Water. J Phys Chem B. 2018 11 29; 122(47):10754-10761. Hunter KM, Shakib FA, Paesani F. PMID: 30403350.
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    21. Neat Water-Vapor Interface: Proton Continuum and the Nonresonant Background. J Phys Chem Lett. 2018 Dec 06; 9(23):6744-6749. Sengupta S, Moberg DR, Paesani F, Tyrode E. PMID: 30407831.
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    22. Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases. J Phys Chem B. 2018 Nov 21; 122(46):10572-10581. Moberg DR, Sharp PJ, Paesani F. PMID: 30358400.
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    23. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Phys Rev Lett. 2018 Sep 28; 121(13):137401. Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. PMID: 30312094.
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    24. Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks. Inorg Chem. 2018 Aug 20; 57(16):9839-9843. Pham CH, Paesani F. PMID: 30067340.
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    25. Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins. Proc Natl Acad Sci U S A. 2018 08 14; 115(33):8266-8271. Hudait A, Moberg DR, Qiu Y, Odendahl N, Paesani F, Molinero V. PMID: 29987018.
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    26. Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O) n=1-3 Clusters, with M = Li, Na, K, Rb, and Cs, through Many-Body Representations. J Phys Chem A. 2018 Jul 12; 122(27):5811-5821. Riera M, Brown SE, Paesani F. PMID: 29897757.
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    27. Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. J Chem Phys. 2018 Jun 28; 148(24):241725. Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F. PMID: 29960316.
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    28. Solvation-Guided Design of Fluorescent Probes for Discrimination of Amyloids. Sci Rep. 2018 05 03; 8(1):6950. Cao KJ, Elbel KM, Cifelli JL, Cirera J, Sigurdson CJ, Paesani F, Theodorakis EA, Yang J. PMID: 29725045.
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    29. Second-Order Vibrational Lineshapes from the Air/Water Interface. J Phys Chem A. 2018 May 10; 122(18):4457-4464. Ohno PE, Wang HF, Paesani F, Skinner JL, Geiger FM. PMID: 29665333.
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    30. Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly. Nat Chem. 2018 07; 10(7):732-739. Alberstein R, Suzuki Y, Paesani F, Tezcan FA. PMID: 29713036.
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    31. Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy. J Phys Chem B. 2018 04 19; 122(15):4356-4365. Moberg DR, Straight SC, Paesani F. PMID: 29614228.
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    32. Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs. J Am Chem Soc. 2018 04 11; 140(14):4905-4912. Hudait A, Odendahl N, Qiu Y, Paesani F, Molinero V. PMID: 29564892.
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    33. Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters. J Chem Theory Comput. 2018 Apr 10; 14(4):1982-1997. Egan CK, Paesani F. PMID: 29543452.
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    34. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces. J Chem Phys. 2018 Mar 14; 148(10):102321. Bajaj P, Wang XG, Carrington T, Paesani F. PMID: 29544337.
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    35. Transmission Electron Microscopy Reveals Deposition of Metal Oxide Coatings onto Metal-Organic Frameworks. J Am Chem Soc. 2018 Jan 31; 140(4):1348-1357. Denny MS, Parent LR, Patterson JP, Meena SK, Pham H, Abellan P, Ramasse QM, Paesani F, Gianneschi NC, Cohen SM. PMID: 29268603.
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    36. Electron affinity of liquid water. Nat Commun. 2018 01 16; 9(1):247. Gaiduk AP, Pham TA, Govoni M, Paesani F, Galli G. PMID: 29339731.
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    37. Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function. J Chem Phys. 2017 Dec 28; 147(24):244504. Reddy SK, Moberg DR, Straight SC, Paesani F. PMID: 29289126.
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    38. Ultrafast direct electron transfer at organic semiconductor and metal interfaces. Sci Adv. 2017 11; 3(11):e1701508. Xiang B, Li Y, Pham CH, Paesani F, Xiong W. PMID: 29159282.
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    39. Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces. J Chem Phys. 2017 Oct 28; 147(16):161715. Riera M, Mardirossian N, Bajaj P, Götz AW, Paesani F. PMID: 29096469.
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    40. Pore Breathing of Metal-Organic Frameworks by Environmental Transmission Electron Microscopy. J Am Chem Soc. 2017 10 11; 139(40):13973-13976. Parent LR, Pham CH, Patterson JP, Denny MS, Cohen SM, Gianneschi NC, Paesani F. PMID: 28942647.
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    41. Molecular Origin of the Vibrational Structure of Ice Ih. J Phys Chem Lett. 2017 Jun 15; 8(12):2579-2583. Moberg DR, Straight SC, Knight C, Paesani F. PMID: 28541703.
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    42. Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy. J Am Chem Soc. 2017 05 24; 139(20):7082-7088. Brown SE, Götz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F. PMID: 28464604.
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    43. Sodium-carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH. Phys Chem Chem Phys. 2017 Apr 19; 19(16):10481-10490. Adams EM, Wellen BA, Thiraux R, Reddy SK, Vidalis AS, Paesani F, Allen HC. PMID: 28383584.
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    44. Many-Body Interactions in Ice. J Chem Theory Comput. 2017 Apr 11; 13(4):1778-1784. Pham CH, Reddy SK, Chen K, Knight C, Paesani F. PMID: 28245359.
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    45. Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice. J Am Chem Soc. 2017 03 01; 139(8):3052-3064. Qiu Y, Odendahl N, Hudait A, Mason R, Bertram AK, Paesani F, DeMott PJ, Molinero V. PMID: 28135412.
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    46. 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. Reddy SK, Straight SC, Bajaj P, Huy Pham C, Riera M, Moberg DR, Morales MA, Knight C, Götz AW, Paesani F. PMID: 27875875.
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    47. 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. Riera M, Götz AW, Paesani F. PMID: 27711564.
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    48. 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. Pham CH, Paesani F. PMID: 27669346.
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    49. Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions. Acc Chem Res. 2016 09 20; 49(9):1844-51. Paesani F. PMID: 27548325.
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    50. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chem Rev. 2016 07 13; 116(13):7501-28. Cisneros GA, Wikfeldt KT, Ojamäe L, Lu J, Xu Y, Torabifard H, Bartók AP, Csányi G, Molinero V, Paesani F. PMID: 27186804.
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    51. 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. Bajaj P, Götz AW, Paesani F. PMID: 27145081.
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    52. Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Water Adsorption. J Am Chem Soc. 2016 05 18; 138(19):6123-6. Pham CH, Cirera J, Paesani F. PMID: 27149014.
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    53. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics. J Phys Chem B. 2016 08 25; 120(33):8539-46. Straight SC, Paesani F. PMID: 27109247.
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    54. 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. Terranova ZL, Paesani F. PMID: 26928975.
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    55. 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. Medders GR, Paesani F. PMID: 26943730.
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    56. 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. Borges DD, Devautour-Vinot S, Jobic H, Ollivier J, Nouar F, Semino R, Devic T, Serre C, Paesani F, Maurin G. PMID: 26889765.
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    57. 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. Arismendi-Arrieta DJ, Riera M, Bajaj P, Prosmiti R, Paesani F. PMID: 26560189.
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    58. On the representation of many-body interactions in water. J Chem Phys. 2015 Sep 14; 143(10):104102. Medders GR, Götz AW, Morales MA, Bajaj P, Paesani F. PMID: 26374013.
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    59. 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. Medders GR, Paesani F. PMID: 26049431.
      View in: PubMed   Mentions: 3     Fields:    Translation:Cells
    60. 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. Medders GR, Paesani F. PMID: 26579763.
      View in: PubMed   Mentions: 6     Fields:    Translation:Cells
    61. 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. 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. PMID: 25647222.
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    62. 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. Lin W, Clark AJ, Paesani F. PMID: 25642579.
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    63. 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. Lin W, Paesani F. PMID: 25397914.
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    64. 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. Rossi M, Liu H, Paesani F, Bowman J, Ceriotti M. PMID: 25399122.
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    65. 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. Cirera J, Babin V, Paesani F. PMID: 25271873.
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    66. 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. Babin V, Leforestier C, Paesani F. PMID: 26588322.
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    67. 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. Medders GR, Paesani F. PMID: 26278096.
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    68. 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. Medders GR, Babin V, Paesani F. PMID: 26588266.
      View in: PubMed   Mentions: 18     Fields:    
    69. 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. Babin V, Leforestier C, Paesani F. PMID: 26580545.
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    70. 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. Park K, Lin W, Paesani F. PMID: 24689651.
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    71. 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. Babin V, Medders GR, Paesani F. PMID: 26580372.
      View in: PubMed   Mentions: 12     Fields:    
    72. 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. Babin V, Leforestier C, Paesani F. PMID: 26592277.
      View in: PubMed   Mentions: 15     Fields:    
    73. Many-Body Convergence of the Electrostatic Properties of Water. J Chem Theory Comput. 2013 Nov 12; 9(11):4844-52. Medders GR, Paesani F. PMID: 26583403.
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    74. 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. Lin W, Paesani F. PMID: 23537473.
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    75. Chemically crosslinked isoreticular metal-organic frameworks. Chem Commun (Camb). 2013 Apr 21; 49(31):3200-2. Allen CA, Boissonnault JA, Cirera J, Gulland R, Paesani F, Cohen SM. PMID: 23486829.
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    76. 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. Hou GL, Lin W, Deng SH, Zhang J, Zheng WJ, Paesani F, Wang XB. PMID: 26281932.
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    77. A Critical Assessment of Two-Body and Three-Body Interactions in Water. J Chem Theory Comput. 2013 Feb 12; 9(2):1103-14. Medders GR, Babin V, Paesani F. PMID: 26588754.
      View in: PubMed   Mentions: 6     Fields:    
    78. 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. Babin V, Medders GR, Paesani F. PMID: 26291108.
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    79. Water structure, dynamics, and spectral signatures: changes upon model cavity-ligand recognition. J Phys Chem B. 2012 Nov 26; 116(46):13774-80. Baron R, Setny P, Paesani F. PMID: 23102165.
      View in: PubMed   Mentions: 3     Fields:    Translation:Cells
    80. 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. Cirera J, Sung JC, Howland PB, Paesani F. PMID: 22894368.
      View in: PubMed   Mentions: 1     Fields:    Translation:Cells
    81. Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin change systems. Inorg Chem. 2012 Aug 06; 51(15):8194-201. Cirera J, Paesani F. PMID: 22817277.
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    82. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems. J Chem Theory Comput. 2012 Aug 14; 8(8):2868-77. Park K, Götz AW, Walker RC, Paesani F. PMID: 26592126.
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    83. The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both. J Am Chem Soc. 2012 Jul 11; 134(27):11116-9. Wang Y, Babin V, Bowman JM, Paesani F. PMID: 22731508.
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    84. 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. Grosch JS, Paesani F. PMID: 22313371.
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    85. A refined MS-EVB model for proton transport in aqueous environments. J Phys Chem B. 2012 Jan 12; 116(1):343-52. Park K, Lin W, Paesani F. PMID: 22107267.
      View in: PubMed   Mentions: 4     Fields:    Translation:Cells
    86. Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations. Phys Chem Chem Phys. 2011 Nov 28; 13(44):19865-75. Paesani F. PMID: 21892511.
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    87. Temperature-dependent infrared spectroscopy of water from a first-principles approach. J Phys Chem A. 2011 Jun 30; 115(25):6861-71. Paesani F. PMID: 21247204.
      View in: PubMed   Mentions: 1     Fields:    
    88. 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. Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vanícek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. PMID: 21116485.
      View in: PubMed   Mentions: 3     Fields:    
    89. 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. Paesani F, Voth GA. PMID: 20078147.
      View in: PubMed   Mentions: 2     Fields:    Translation:Cells
    90. 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. Liu J, Miller WH, Paesani F, Zhang W, Case DA. PMID: 19894958.
      View in: PubMed   Mentions: 3     Fields:    Translation:Cells
    91. 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. Paesani F, Xantheas SS, Voth GA. PMID: 19722542.
      View in: PubMed   Mentions: 6     Fields:    Translation:Cells
    92. The properties of water: insights from quantum simulations. J Phys Chem B. 2009 Apr 30; 113(17):5702-19. Paesani F, Voth GA. PMID: 19385690.
      View in: PubMed   Mentions: 5     Fields:    Translation:Cells
    93. Hydrated excess proton at water-hydrophobic interfaces. J Phys Chem B. 2009 Apr 02; 113(13):4017-30. Iuchi S, Chen H, Paesani F, Voth GA. PMID: 18821788.
      View in: PubMed   Mentions: 13     Fields:    Translation:Cells
    94. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. J Chem Phys. 2008 Nov 21; 129(19):194113. Paesani F, Voth GA. PMID: 19026051.
      View in: PubMed   Mentions: 2     Fields:    
    95. 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. Markovitch O, Chen H, Izvekov S, Paesani F, Voth GA, Agmon N. PMID: 18630857.
      View in: PubMed   Mentions: 29     Fields:    Translation:Cells
    96. An improved multistate empirical valence bond model for aqueous proton solvation and transport. J Phys Chem B. 2008 Jan 17; 112(2):467-82. Wu Y, Chen H, Wang F, Paesani F, Voth GA. PMID: 17999484.
      View in: PubMed   Mentions: 27     Fields:    Translation:Cells
    97. Quantum effects in liquid water from an ab initio-based polarizable force field. J Chem Phys. 2007 Aug 21; 127(7):074506. Paesani F, Iuchi S, Voth GA. PMID: 17718619.
      View in: PubMed   Mentions: 10     Fields:    
    98. 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. Paesani F, Whaley KB, Douberly GE, Miller RE. PMID: 17595066.
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    99. An accurate and simple quantum model for liquid water. J Chem Phys. 2006 Nov 14; 125(18):184507. Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA. PMID: 17115765.
      View in: PubMed   Mentions: 11     Fields:    
    100. Vibrational shifts of OCS in mixed clusters of parahydrogen and helium. J Chem Phys. 2006 Jun 21; 124(23):234310. Paesani F, Whaley KB. PMID: 16821921.
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    101. Path integral methods for rotating molecules in superfluids. J Chem Phys. 2005 Sep 15; 123(11):114301. Zillich RE, Paesani F, Kwon Y, Whaley KB. PMID: 16392553.
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    102. OCS in para-hydrogen clusters: rotational dynamics and superfluidity. J Chem Phys. 2005 May 08; 122(18):181106. Paesani F, Zillich RE, Kwon Y, Whaley KB. PMID: 15918687.
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    103. Onset of superfluidity in small CO2(4He)N clusters. Phys Rev Lett. 2005 Apr 22; 94(15):153401. Paesani F, Kwon Y, Whaley KB. PMID: 15904142.
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    104. 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. Paesani F, Whaley KB. PMID: 15352823.
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    105. Interaction potentials and rovibrational spectroscopy of He(N)-OCS complexes. J Chem Phys. 2004 Sep 01; 121(9):4180-92. Paesani F, Whaley KB. PMID: 15332966.
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    106. Transition from molecular complex to quantum solvation in 4HeNOCS. Phys Rev Lett. 2003 Feb 21; 90(7):073401. Paesani F, Viel A, Gianturco FA, Whaley KB. PMID: 12633226.
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