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Francesco Paesani - Publications

Affiliations: 
University of California, San Diego, La Jolla, CA 
Area:
Theoretical chemical physics of complex interfaces of relevance to the environment
Website:
http://www-chem.ucsd.edu/faculty/profiles/paesani_francesco.html

150 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Savoj R, Agnew H, Zhou R, Paesani F. Molecular Insights into the Influence of Ions on the Water Structure. I. Alkali Metal Ions in Solution. The Journal of Physical Chemistry. B. 128: 1953-1962. PMID 38373140 DOI: 10.1021/acs.jpcb.3c08150  0.303
2023 Palos E, Caruso A, Paesani F. Consistent density functional theory-based description of ion hydration through density-corrected many-body representations. The Journal of Chemical Physics. 159. PMID 37947509 DOI: 10.1063/5.0174577  0.311
2023 Bore SL, Paesani F. Realistic phase diagram of water from "first principles" data-driven quantum simulations. Nature Communications. 14: 3349. PMID 37291095 DOI: 10.1038/s41467-023-38855-1  0.358
2023 Ho CH, Valentine ML, Chen Z, Xie H, Farha O, Xiong W, Paesani F. Structure and thermodynamics of water adsorption in NU-1500-Cr. Communications Chemistry. 6: 70. PMID 37061604 DOI: 10.1038/s42004-023-00870-0  0.326
2022 Ghosh R, Paesani F. Connecting the dots for fundamental understanding of structure-photophysics-property relationships of COFs, MOFs, and perovskites using a Multiparticle Holstein Formalism. Chemical Science. 14: 1040-1064. PMID 36756323 DOI: 10.1039/d2sc03793a  0.614
2022 Caruso A, Zhu X, Fulton JL, Paesani F. Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials. The Journal of Physical Chemistry. B. PMID 36214512 DOI: 10.1021/acs.jpcb.2c04698  0.355
2022 Robinson VN, Ghosh R, Egan CK, Riera M, Knight C, Paesani F, Hassanali A. The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials. The Journal of Chemical Physics. 156: 194504. PMID 35597630 DOI: 10.1063/5.0089773  0.661
2022 Gartner TE, Hunter KM, Lambros E, Caruso A, Riera M, Medders GR, Panagiotopoulos AZ, Debenedetti PG, Paesani F. Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model. The Journal of Physical Chemistry Letters. 13: 3652-3658. PMID 35436129 DOI: 10.1021/acs.jpclett.2c00567  0.346
2022 Yue S, Riera M, Ghosh R, Panagiotopoulos AZ, Paesani F. Transferability of data-driven, many-body models for CO simulations in the vapor and liquid phases. The Journal of Chemical Physics. 156: 104503. PMID 35291793 DOI: 10.1063/5.0080061  0.646
2022 Lambros E, Paesani F. How good are polarizable and flexible models for water: Insights from a many-body perspective. The Journal of Chemical Physics. 153: 060901. PMID 35287447 DOI: 10.1063/5.0017590  0.324
2022 Lambros E, Paesani F. How good are polarizable and flexible models for water: Insights from a many-body perspective. The Journal of Chemical Physics. 153: 060901. PMID 35287447 DOI: 10.1063/5.0017590  0.324
2022 Li C, Paesani F, Voth GA. Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature. Journal of Chemical Theory and Computation. 18: 2124-2131. PMID 35263110 DOI: 10.1021/acs.jctc.1c01223  0.479
2021 Wagner JC, Hunter KM, Paesani F, Xiong W. Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces. Journal of the American Chemical Society. PMID 34878776 DOI: 10.1021/jacs.1c09097  0.354
2021 Dasgupta S, Lambros E, Perdew JP, Paesani F. Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism. Nature Communications. 12: 6359. PMID 34737311 DOI: 10.1038/s41467-021-26618-9  0.317
2021 Ghosh R, Paesani F. Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks. The Journal of Physical Chemistry Letters. 9442-9448. PMID 34554754 DOI: 10.1021/acs.jpclett.1c02454  0.597
2021 Caruso A, Paesani F. Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk. The Journal of Chemical Physics. 155: 064502. PMID 34391363 DOI: 10.1063/5.0059445  0.369
2021 Lambros E, Dasgupta S, Palos E, Swee S, Hu J, Paesani F. General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study. Journal of Chemical Theory and Computation. PMID 34370954 DOI: 10.1021/acs.jctc.1c00541  0.313
2021 Muniz MC, Gartner TE, Riera M, Knight C, Yue S, Paesani F, Panagiotopoulos AZ. Vapor-liquid equilibrium of water with the MB-pol many-body potential. The Journal of Chemical Physics. 154: 211103. PMID 34240989 DOI: 10.1063/5.0050068  0.316
2021 Ghosh R, Paesani F. Unraveling the effect of defects, domain size, and chemical doping on photophysics and charge transport in covalent organic frameworks. Chemical Science. 12: 8373-8384. PMID 34221318 DOI: 10.1039/d1sc01262b  0.595
2021 Lambros E, Hu J, Paesani F. Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula. Journal of Chemical Theory and Computation. 17: 3739-3749. PMID 34036788 DOI: 10.1021/acs.jctc.1c00141  0.332
2021 Cruzeiro VWD, Lambros E, Riera M, Roy R, Paesani F, Götz AW. Highly Accurate Many-Body Potentials for Simulations of NO in Water: Benchmarks, Development, and Validation. Journal of Chemical Theory and Computation. PMID 34029079 DOI: 10.1021/acs.jctc.1c00069  0.338
2021 Cruzeiro VWD, Wildman A, Li X, Paesani F. Relationship between Hydrogen-Bonding Motifs and the 1b Splitting in the X-ray Emission Spectrum of Liquid Water. The Journal of Physical Chemistry Letters. 3996-4002. PMID 33877847 DOI: 10.1021/acs.jpclett.1c00486  0.302
2020 Riera M, Hirales A, Ghosh R, Paesani F. Data-Driven Many-Body Models with Chemical Accuracy for CH/HO Mixtures. The Journal of Physical Chemistry. B. PMID 33231072 DOI: 10.1021/acs.jpcb.0c08728  0.682
2020 Riera M, Talbot JJ, Steele RP, Paesani F. Infrared signatures of isomer selectivity and symmetry breaking in the Cs(HO) complex using many-body potential energy functions. The Journal of Chemical Physics. 153: 044306. PMID 32752679 DOI: 10.1063/5.0013101  0.439
2020 Egan CK, Bizzarro BB, Riera M, Paesani F. Correction to "Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II". Journal of Chemical Theory and Computation. PMID 32701284 DOI: 10.1021/Acs.Jctc.0C00713  0.329
2020 Zhai Y, Caruso A, Gao S, Paesani F. Active learning of many-body configuration space: Application to the Cs-water MB-nrg potential energy function as a case study. The Journal of Chemical Physics. 152: 144103. PMID 32295371 DOI: 10.1063/5.0002162  0.395
2020 Egan CK, Bizzarro BB, Riera M, Paesani F. On the Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II. Journal of Chemical Theory and Computation. PMID 32250613 DOI: 10.1021/Acs.Jctc.0C00082  0.382
2020 Riera M, Yeh EP, Paesani F. Data-Driven Many-Body Models for Molecular Fluids: CO/HO Mixtures as a Case Study. Journal of Chemical Theory and Computation. PMID 32130003 DOI: 10.1021/Acs.Jctc.9B01175  0.466
2019 Riera M, Lambros E, Nguyen TT, Götz AW, Paesani F. Low-order many-body interactions determine the local structure of liquid water. Chemical Science. 10: 8211-8218. PMID 32133122 DOI: 10.1039/C9Sc03291F  0.441
2019 Moberg DR, Becker D, Dierking CW, Zurheide F, Bandow B, Buck U, Hudait A, Molinero V, Paesani F, Zeuch T. The end of ice I. Proceedings of the National Academy of Sciences of the United States of America. PMID 31685641 DOI: 10.1073/Pnas.1914254116  0.792
2019 Rieth AJ, Hunter KM, Dincă M, Paesani F. Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites. Nature Communications. 10: 4771. PMID 31628319 DOI: 10.1038/S41467-019-12751-Z  0.448
2019 Sun S, Tang F, Imoto S, Moberg DR, Ohto T, Paesani F, Bonn M, Backus EHG, Nagata Y. Sun et al. Reply. Physical Review Letters. 123: 099602. PMID 31524490 DOI: 10.1103/Physrevlett.123.099602  0.711
2019 Bajaj P, Zhuang D, Paesani F. Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide-Dihydrate Complexes. The Journal of Physical Chemistry Letters. 2823-2828. PMID 31082245 DOI: 10.1021/Acs.Jpclett.9B00899  0.424
2019 Ajala AO, Voora V, Mardirossian N, Furche F, Paesani F. Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene. Journal of Chemical Theory and Computation. PMID 30860827 DOI: 10.1021/Acs.Jctc.9B00110  0.428
2019 Bajaj P, Riera M, Lin JK, Mendoza Montijo YE, Gazca J, Paesani F. Halide Ion Micro-Hydration: Structure, Energetics and Spectroscopy of Small Halide-Water Clusters. The Journal of Physical Chemistry. A. PMID 30857387 DOI: 10.1021/Acs.Jpca.9B00816  0.468
2019 Bajaj P, Richardson JO, Paesani F. Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide-dihydrate complex. Nature Chemistry. PMID 30833718 DOI: 10.1038/S41557-019-0220-2  0.403
2019 Kalaj M, Momeni MR, Bentz KC, Barcus KS, Palomba JM, Paesani F, Cohen SM. Halogen bonding in UiO-66 frameworks promotes superior chemical warfare agent simulant degradation. Chemical Communications (Cambridge, England). PMID 30829360 DOI: 10.1039/C9Cc00642G  0.315
2019 Moberg DR, Li Q, Reddy SK, Paesani F. Water structure at the interface of alcohol monolayers as determined by molecular dynamics simulations and computational vibrational sum-frequency generation spectroscopy. The Journal of Chemical Physics. 150: 034701. PMID 30660151 DOI: 10.1063/1.5072754  0.795
2019 Zhuang D, Riera M, Schenter GK, Fulton JL, Paesani F. Many-Body Effects Determine the Local Hydration Structure of Cs in Solution. The Journal of Physical Chemistry Letters. PMID 30629438 DOI: 10.1021/Acs.Jpclett.8B03829  0.423
2018 Sun S, Tang F, Imoto S, Moberg DR, Ohto T, Paesani F, Bonn M, Backus EHG, Nagata Y. Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential. Physical Review Letters. 121: 246101. PMID 30608741 DOI: 10.1103/Physrevlett.121.246101  0.738
2018 Sengupta S, Moberg DR, Paesani F, Tyrode E. Neat Water-Vapor Interface: Proton Continuum and the Nonresonant Background. The Journal of Physical Chemistry Letters. 6744-6749. PMID 30407831 DOI: 10.1021/Acs.Jpclett.8B03069  0.78
2018 Hunter KM, Shakib FA, Paesani F. Disentangling Coupling Effects in the Infrared Spectra of Liquid Water. The Journal of Physical Chemistry. B. PMID 30403350 DOI: 10.1021/Acs.Jpcb.8B09910  0.46
2018 Moberg DR, Sharp PJ, Paesani F. Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases. The Journal of Physical Chemistry. B. PMID 30358400 DOI: 10.1021/Acs.Jpcb.8B08380  0.77
2018 Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Physical Review Letters. 121: 137401. PMID 30312094 DOI: 10.1103/Physrevlett.121.137401  0.432
2018 Hudait A, Moberg DR, Qiu Y, Odendahl N, Paesani F, Molinero V. Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins. Proceedings of the National Academy of Sciences of the United States of America. PMID 29987018 DOI: 10.1073/Pnas.1806996115  0.761
2018 Riera M, Brown SE, Paesani F. Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M(HO) Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations. The Journal of Physical Chemistry. A. PMID 29897757 DOI: 10.1021/Acs.Jpca.8B04106  0.428
2018 Alberstein R, Suzuki Y, Paesani F, Tezcan FA. Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly. Nature Chemistry. PMID 29713036 DOI: 10.1038/S41557-018-0053-4  0.362
2018 Ohno P, Wang HF, Paesani F, Skinner JL, Geiger FM. Second-Order Vibrational Lineshapes from the Air/Water Interface. The Journal of Physical Chemistry. A. PMID 29665333 DOI: 10.1021/Acs.Jpca.8B02802  0.421
2018 Moberg DR, Straight SC, Paesani F. Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy. The Journal of Physical Chemistry. B. PMID 29614228 DOI: 10.26434/Chemrxiv.5938177.V1  0.799
2018 Bajaj P, Wang XG, Carrington T, Paesani F. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces. The Journal of Chemical Physics. 148: 102321. PMID 29544337 DOI: 10.1063/1.5005540  0.446
2018 Egan CK, Paesani F. Assessing Many-Body Effects of Water Self-Ions. I: OH(HO)Clusters. Journal of Chemical Theory and Computation. PMID 29543452 DOI: 10.1021/Acs.Jctc.7B01273  0.425
2018 Gaiduk AP, Pham TA, Govoni M, Paesani F, Galli G. Electron affinity of liquid water. Nature Communications. 9: 247. PMID 29339731 DOI: 10.1038/S41467-017-02673-Z  0.411
2018 Reddy SK, Thiraux R, Wellen Rudd BA, Lin L, Adel T, Joutsuka T, Geiger FM, Allen HC, Morita A, Paesani F. Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols Chem. 4: 1629-1644. DOI: 10.1016/J.Chempr.2018.04.007  0.446
2017 Reddy SK, Moberg DR, Straight SC, Paesani F. Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function. The Journal of Chemical Physics. 147: 244504. PMID 29289126 DOI: 10.1063/1.5006480  0.809
2017 Denny MS, Parent LR, Patterson JP, Meena SK, Pham H, Abellan P, Ramasse QM, Paesani F, Gianneschi NC, Cohen SM. Transmission Electron Microscopy Reveals Deposition of Metal Oxide Coatings onto Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 29268603 DOI: 10.1021/Jacs.7B10453  0.535
2017 Xiang B, Li Y, Pham CH, Paesani F, Xiong W. Ultrafast direct electron transfer at organic semiconductor and metal interfaces. Science Advances. 3: e1701508. PMID 29159282 DOI: 10.1126/Sciadv.1701508  0.309
2017 Riera M, Mardirossian N, Bajaj P, Götz AW, Paesani F. Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces. The Journal of Chemical Physics. 147: 161715. PMID 29096469 DOI: 10.1063/1.4993213  0.407
2017 Parent LR, Pham H, Patterson JP, Denny MS, Cohen SM, Gianneschi NC, Paesani F. Pore Breathing of Metal-Organic Frameworks by Environmental Transmission Electron Microscopy. Journal of the American Chemical Society. PMID 28942647 DOI: 10.1021/Jacs.7B06585  0.587
2017 Moberg DR, Straight SC, Knight C, Paesani F. Molecular Origin of the Vibrational Structure of Ice Ih. The Journal of Physical Chemistry Letters. 2579-2583. PMID 28541703 DOI: 10.1021/Acs.Jpclett.7B01106  0.802
2017 Brown SE, Götz AW, Cheng X, Steele RP, Mandelshtam VA, Paesani F. Monitoring Water Clusters "Melt" Through Vibrational Spectroscopy. Journal of the American Chemical Society. PMID 28464604 DOI: 10.1021/Jacs.7B03143  0.51
2017 Adams EM, Wellen BA, Thiraux R, Reddy SK, Vidalis AS, Paesani F, Allen HC. Sodium-carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH. Physical Chemistry Chemical Physics : Pccp. PMID 28383584 DOI: 10.1039/C7Cp00167C  0.626
2017 Pham CH, Reddy SK, Chen K, Knight C, Paesani F. Many-Body Interactions in Ice. Journal of Chemical Theory and Computation. PMID 28245359 DOI: 10.1021/Acs.Jctc.6B01248  0.671
2017 Qiu Y, Odendahl N, Hudait A, Mason RH, 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. Journal of the American Chemical Society. PMID 28135412 DOI: 10.1021/Jacs.6B12210  0.359
2017 Borges DD, Semino R, Devautour-Vinot S, Jobic H, Paesani F, Maurin G. Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO–66(Zr)–(CO2H)2 Metal–Organic Framework Chemistry of Materials. 29: 1569-1576. DOI: 10.1021/Acs.Chemmater.6B04257  0.435
2017 Paesani F. Making Ice from Stacking-Disordered Crystallites Chem. 3: 926-927. DOI: 10.1016/J.Chempr.2017.12.002  0.324
2016 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. The Journal of Chemical Physics. 145: 194504. PMID 27875875 DOI: 10.1063/1.4967719  0.813
2016 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. Physical Chemistry Chemical Physics : Pccp. PMID 27711564 DOI: 10.1039/C6Cp02553F  0.41
2016 Pham CH, Paesani F. Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Pyrazine Adsorption. The Journal of Physical Chemistry Letters. PMID 27669346 DOI: 10.1021/Acs.Jpclett.6B01788  0.332
2016 Paesani F. Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions. Accounts of Chemical Research. PMID 27548325 DOI: 10.1021/Acs.Accounts.6B00285  0.466
2016 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. Chemical Reviews. PMID 27186804 DOI: 10.1021/Acs.Chemrev.5B00644  0.435
2016 Pham CH, Cirera J, Paesani F. Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal-Organic Framework upon Water Adsorption. Journal of the American Chemical Society. PMID 27149014 DOI: 10.1021/Jacs.6B02564  0.38
2016 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. Journal of Chemical Theory and Computation. PMID 27145081 DOI: 10.1021/Acs.Jctc.6B00302  0.439
2016 Straight SC, Paesani F. Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 27109247 DOI: 10.1021/Acs.Jpcb.6B02366  0.443
2016 Medders GR, Paesani F. Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum. Journal of the American Chemical Society. PMID 26943730 DOI: 10.1021/Jacs.6B00893  0.478
2016 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. Physical Chemistry Chemical Physics : Pccp. PMID 26928975 DOI: 10.1039/C5Cp07681A  0.427
2016 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. Angewandte Chemie (International Ed. in English). PMID 26889765 DOI: 10.1002/Anie.201510855  0.423
2015 Medders GR, Paesani F. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics. Journal of Chemical Theory and Computation. 11: 1145-54. PMID 26579763 DOI: 10.1021/Ct501131J  0.513
2015 Arismendi-Arrieta DJ, Riera M, Bajaj P, Prosmiti R, Paesani F. The i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. I. Halide-Water Potential Energy Functions. The Journal of Physical Chemistry. B. PMID 26560189 DOI: 10.1021/Acs.Jpcb.5B09562  0.458
2015 Medders GR, Götz AW, Morales MA, Bajaj P, Paesani F. On the representation of many-body interactions in water. The Journal of Chemical Physics. 143: 104102. PMID 26374013 DOI: 10.1063/1.4930194  0.387
2015 Medders GR, Paesani F. On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water. The Journal of Chemical Physics. 142: 212411. PMID 26049431 DOI: 10.1063/1.4916629  0.457
2015 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. The Journal of Physical Chemistry. A. 119: 1859-66. PMID 25647222 DOI: 10.1021/Jp510250N  0.448
2015 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 : the Acs Journal of Surfaces and Colloids. 31: 2147-56. PMID 25642579 DOI: 10.1021/La504603S  0.4
2015 Lin W, Paesani F. Infrared Spectra of HCl(H2O)n Clusters from Semiempirical Born-Oppenheimer Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. 119: 4450-6. PMID 25397914 DOI: 10.1021/Jp509791N  0.435
2015 Medders GR, Paesani F. Infrared and raman spectroscopy of liquid water through "first-principles" many-body molecular dynamics Journal of Chemical Theory and Computation. 11: 1145-1154. DOI: 10.1021/ct501131j  0.315
2015 Terranova ZL, Agee MM, Paesani F. Water Structure and Dynamics in Homochiral [Zn(l-L)(X)] Metal-Organic Frameworks Journal of Physical Chemistry C. 119: 18239-18247. DOI: 10.1021/Acs.Jpcc.5B04242  0.367
2014 Medders GR, Babin V, Paesani F. Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties. Journal of Chemical Theory and Computation. 10: 2906-10. PMID 26588266 DOI: 10.1021/Ct5004115  0.469
2014 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. Journal of Chemical Theory and Computation. 10: 1599-607. PMID 26580372 DOI: 10.1021/Ct500079Y  0.414
2014 Medders GR, Paesani F. Water Dynamics in Metal-Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy. The Journal of Physical Chemistry Letters. 5: 2897-902. PMID 26278096 DOI: 10.1021/Jz5013998  0.465
2014 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. The Journal of Chemical Physics. 141: 181101. PMID 25399122 DOI: 10.1063/1.4901214  0.4
2014 Park K, Lin W, Paesani F. Fast and slow proton transfer in ice: the role of the quasi-liquid layer and hydrogen-bond network. The Journal of Physical Chemistry. B. 118: 8081-9. PMID 24689651 DOI: 10.1021/Jp501116D  0.38
2013 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. Journal of Chemical Theory and Computation. 9: 5395-403. PMID 26592277 DOI: 10.1021/Ct400863T  0.455
2013 Medders GR, Babin V, Paesani F. A Critical Assessment of Two-Body and Three-Body Interactions in Water. Journal of Chemical Theory and Computation. 9: 1103-14. PMID 26588754 DOI: 10.1021/Ct300913G  0.426
2013 Medders GR, Paesani F. Many-Body Convergence of the Electrostatic Properties of Water. Journal of Chemical Theory and Computation. 9: 4844-52. PMID 26583403 DOI: 10.1021/Ct400696D  0.41
2013 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. The Journal of Physical Chemistry Letters. 4: 779-85. PMID 26281932 DOI: 10.1021/Jz400108Y  0.388
2013 Lin W, Paesani F. Systematic study of structural and thermodynamic properties of HCl(H2O)n clusters from semiempirical replica exchange simulations. The Journal of Physical Chemistry. A. 117: 7131-41. PMID 23537473 DOI: 10.1021/Jp400629T  0.345
2013 Paesani F. Molecular mechanisms of water-mediated proton transport in MIL-53 metal-organic frameworks Journal of Physical Chemistry C. 117: 19508-19516. DOI: 10.1021/Jp406163Q  0.414
2013 Babin V, Paesani F. The curious case of the water hexamer: Cage vs. Prism Chemical Physics Letters. 580: 1-8. DOI: 10.1016/J.Cplett.2013.06.041  0.452
2012 Park K, Götz AW, Walker RC, Paesani F. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems. Journal of Chemical Theory and Computation. 8: 2868-77. PMID 26592126 DOI: 10.1021/Ct300331F  0.403
2012 Babin V, Medders GR, Paesani F. Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase. The Journal of Physical Chemistry Letters. 3: 3765-9. PMID 26291108 DOI: 10.1021/Jz3017733  0.473
2012 Baron R, Setny P, Paesani F. Water structure, dynamics, and spectral signatures: changes upon model cavity-ligand recognition. The Journal of Physical Chemistry. B. 116: 13774-80. PMID 23102165 DOI: 10.1021/Jp309373Q  0.408
2012 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). The Journal of Chemical Physics. 137: 054704. PMID 22894368 DOI: 10.1063/1.4739254  0.402
2012 Wang Y, Babin V, Bowman JM, Paesani F. The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both. Journal of the American Chemical Society. 134: 11116-9. PMID 22731508 DOI: 10.1021/Ja304528M  0.429
2012 Grosch JS, Paesani F. Molecular-level characterization of the breathing behavior of the jungle-gym-type DMOF-1 metal-organic framework. Journal of the American Chemical Society. 134: 4207-15. PMID 22313371 DOI: 10.1021/Ja2100615  0.361
2012 Park K, Lin W, Paesani F. A refined MS-EVB model for proton transport in aqueous environments. The Journal of Physical Chemistry. B. 116: 343-52. PMID 22107267 DOI: 10.1021/Jp208946P  0.401
2012 Paesani F. Water in metal-organic frameworks: Structure and diffusion of H 2O in MIL-53(Cr) from quantum simulations Molecular Simulation. 38: 631-641. DOI: 10.1080/08927022.2012.679620  0.43
2011 Paesani F. Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations. Physical Chemistry Chemical Physics : Pccp. 13: 19865-75. PMID 21892511 DOI: 10.1039/C1Cp21863H  0.477
2011 Paesani F. Temperature-dependent infrared spectroscopy of water from a first-principles approach. The Journal of Physical Chemistry. A. 115: 6861-71. PMID 21247204 DOI: 10.1021/Jp111426R  0.469
2010 Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaní?ek 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. Journal of Chemical Theory and Computation. 6: 2566-2580. PMID 21116485 DOI: 10.1021/Ct900579K  0.606
2010 Paesani F, Voth GA. A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. The Journal of Chemical Physics. 132: 014105. PMID 20078147 DOI: 10.1063/1.3291212  0.586
2010 Paesani F, Yoo S, Bakker HJ, Xantheas SS. Nuclear Quantum Effects in the Reorientation of Water Journal of Physical Chemistry Letters. 1: 2316-2321. DOI: 10.1021/Jz100734W  0.462
2009 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. The Journal of Chemical Physics. 131: 164509. PMID 19894958 DOI: 10.1063/1.3254372  0.579
2009 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. The Journal of Physical Chemistry. B. 113: 13118-30. PMID 19722542 DOI: 10.1021/Jp907648Y  0.601
2009 Paesani F, Voth GA. The properties of water: insights from quantum simulations. The Journal of Physical Chemistry. B. 113: 5702-19. PMID 19385690 DOI: 10.1021/Jp810590C  0.564
2009 Iuchi S, Chen H, Paesani F, Voth GA. Hydrated excess proton at water-hydrophobic interfaces. The Journal of Physical Chemistry. B. 113: 4017-30. PMID 18821788 DOI: 10.1021/Jp805304J  0.557
2008 Paesani F, Voth GA. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. The Journal of Chemical Physics. 129: 194113. PMID 19026051 DOI: 10.1063/1.3013365  0.5
2008 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. The Journal of Physical Chemistry. B. 112: 9456-66. PMID 18630857 DOI: 10.1021/Jp804018Y  0.561
2008 Wu Y, Chen H, Wang F, Paesani F, Voth GA. An improved multistate empirical valence bond model for aqueous proton solvation and transport. The Journal of Physical Chemistry. B. 112: 467-82. PMID 17999484 DOI: 10.1021/Jp076658H  0.64
2008 Paesani F, Voth GA. Quantum effects strongly influence the surface premelting of ice Journal of Physical Chemistry C. 112: 324-327. DOI: 10.1021/Jp710640E  0.464
2007 Paesani F, Iuchi S, Voth GA. Quantum effects in liquid water from an ab initio-based polarizable force field. The Journal of Chemical Physics. 127: 074506. PMID 17718619 DOI: 10.1063/1.2759484  0.566
2007 Paesani F, Whaley KB, Douberly GE, Miller RE. Rovibrational spectra for the HCCCN*HCN and HCN*HCCCN binary complexes in 4He droplets. The Journal of Physical Chemistry. A. 111: 7516-28. PMID 17595066 DOI: 10.1021/Jp072100Y  0.596
2006 Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA. An accurate and simple quantum model for liquid water. The Journal of Chemical Physics. 125: 184507. PMID 17115765 DOI: 10.1063/1.2386157  0.577
2006 Paesani F, Whaley KB. Vibrational shifts of OCS in mixed clusters of parahydrogen and helium. The Journal of Chemical Physics. 124: 234310. PMID 16821921 DOI: 10.1063/1.2202318  0.56
2006 Kwon Y, Paesani F, Whaley KB. Local superfluidity in inhomogeneous quantum fluids Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.174522  0.488
2006 Paesani F, Whaley KB. Potential energy surface and infrared spectra of OCS-hydrogen complexes Molecular Physics. 104: 61-72. DOI: 10.1080/00268970500224575  0.575
2005 Zillich RE, Paesani F, Kwon Y, Whaley KB. Path integral methods for rotating molecules in superfluids. The Journal of Chemical Physics. 123: 114301. PMID 16392553 DOI: 10.1063/1.1998847  0.584
2005 Paesani F, Zillich RE, Kwon Y, Whaley KB. OCS in para-hydrogen clusters: rotational dynamics and superfluidity. The Journal of Chemical Physics. 122: 181106. PMID 15918687 DOI: 10.1063/1.1913552  0.562
2005 Paesani F, Kwon Y, Whaley KB. Onset of superfluidity in small CO2(4He)N clusters. Physical Review Letters. 94: 153401. PMID 15904142 DOI: 10.1103/PhysRevLett.94.153401  0.444
2004 Paesani F, Whaley KB. Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry. The Journal of Chemical Physics. 121: 5293-311. PMID 15352823 DOI: 10.1063/1.1782175  0.559
2004 Paesani F, Whaley KB. Interaction potentials and rovibrational spectroscopy of He(N)-OCS complexes. The Journal of Chemical Physics. 121: 4180-92. PMID 15332966 DOI: 10.1063/1.1768931  0.575
2003 Paesani F, Viel A, Gianturco FA, Whaley KB. Transition from molecular complex to quantum solvation in 4HeNOCS. Physical Review Letters. 90: 073401. PMID 12633226  0.633
2003 Paesani F, Zillich RE, Whaley KB. OCS in small para-hydrogen clusters: Energetics and structure with N=1-8 complexed hydrogen molecules Journal of Chemical Physics. 119: 11682-11694. DOI: 10.1063/1.1624058  0.587
2003 Patel MV, Viel A, Paesani F, Huang P, Whaley KB. Effects of molecular rotation on densities in doped 4He clusters Journal of Chemical Physics. 118: 5011-5027. DOI: 10.1063/1.1545106  0.685
2002 Di Paola C, Gianturco FA, Paesani F, Delgado-Barrio G, Miret-Artés S, Villarreal P, Baccarelli I, González-Lezana T. Ground states of weakly bound three-atom systems: Energies and shapes of 4He2X clusters from Monte Carlo calculations Journal of Physics B: Atomic, Molecular and Optical Physics. 35: 2643-2660. DOI: 10.1088/0953-4075/35/12/302  0.539
2002 Paesani F, Gianturco FA. Cluster nucleation effects in CO(Ar)n: A stochastic analysis Journal of Chemical Physics. 117: 709-718. DOI: 10.1063/1.1482430  0.413
2002 González-Lezana T, Miret-Artés S, Delgado-Barrio G, Villarreal P, Rubayo-Soneira J, Baccarelli I, Paesani F, Gianturco FA. A variational method to treat diffuse states in weakly bound trimers Computer Physics Communications. 145: 156-183. DOI: 10.1016/S0010-4655(02)00152-2  0.479
2001 Paesani F, Gianturco FA, Whaley KB. Molecular evidence for selective localization of a quantum solvent: Ocs in helium droplets Europhysics Letters. 56: 658-664. DOI: 10.1209/Epl/I2001-00571-0  0.566
2001 Paesani F, Gianturco FA, Whaley KB. Microsolvation and vibrational shifts of OCS in helium clusters Journal of Chemical Physics. 115: 10225-10238. DOI: 10.1063/1.1412873  0.692
2001 Gianturco FA, Paesani F. The rovibrational structure of the Ar-CO complex from a model interaction potential Journal of Chemical Physics. 115: 249-256. DOI: 10.1063/1.1377604  0.364
2001 Gianturco FA, Paesani F, Baccarelli I, Delgado-Barrio G, Gonzalez-Lezana T, Miret-Artés S, Villarreal P, Bendazzoli GB, Evangelisti S. The structure of a weakly bound ionic trimer: Calculations for the 4He2H- complex Journal of Chemical Physics. 114: 5520-5530. DOI: 10.1063/1.1352034  0.478
2000 Gianturco FA, Lewerenz M, Paesani F, Toennies JP. A stochastic study of microsolvation. II. Structures of CO in small helium clusters Journal of Chemical Physics. 112: 2239-2250. DOI: 10.1063/1.480789  0.387
2000 Gianturco FA, Lewerenz M, Paesani F, Toennies JP. A stochastic study of microsolvation. II. Structures of CO in small helium clusters The Journal of Chemical Physics. 112: 2239-2250. DOI: 10.1063/1.480789  0.405
2000 Bodo E, Gianturco FA, Martinazzo R, Paesani F, Raimondi M. Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system Journal of Chemical Physics. 113: 11071-11078. DOI: 10.1063/1.1311801  0.53
2000 Gianturco FA, Paesani F. The He-OCS van der Waals potential from model calculations: Bound states, stable structures, and vibrational couplings Journal of Chemical Physics. 113: 3011-3019. DOI: 10.1063/1.1287055  0.381
2000 Balta B, Gianturco FA, Paesani F. Structural properties and quantum effects in protonated helium clusters. II. Quantum Monte Carlo calculations for the smaller aggregates Chemical Physics. 254: 215-229. DOI: 10.1016/S0301-0104(00)00038-0  0.417
1999 Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA, Shashkov AG, Zolotoukhina AF. The thermal diffusion factor of Ar-CO2 mixtures: New measurements and comparison with quantum calculations Molecular Physics. 97: 869-880. DOI: 10.1080/00268979909482889  0.525
1999 Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA. Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(1S)-CO(1∑) interaction Journal of Chemical Physics. 110: 7832-7845. DOI: 10.1063/1.478690  0.517
1999 Gianturco FA, Paesani F, Curik R, Delgado-Barrio G, Gozàlez-Lezana T, Miret-Artes S, Villareal P. Can the LiH molecule bind He atoms? A computational experiment Chemical Physics Letters. 311: 255-264. DOI: 10.1016/S0009-2614(99)00818-0  0.315
1999 Gianturco FA, Lewerenz M, Paesani F, Toennies JP. On atomic delocalization in van der Waals bonding: Evidence from a stochastic picture Chemistry - a European Journal. 5: 405-410. DOI: 10.1002/(Sici)1521-3765(19990201)5:2<405::Aid-Chem405>3.0.Co;2-5  0.375
1998 Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA, Shashkov AG, Zolotoukhina AF. Computed and measured transport coefficients for CO-He mixtures: Testing a density functional approach Molecular Physics. 94: 605-622. DOI: 10.1080/002689798167773  0.529
1997 Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA, Shashkov AG, Zolotoukhina AF. Computed and measured thermal diffusion factor for CO-He mixtures: A test of recent interaction potentials Molecular Physics. 92: 957-971. DOI: 10.1080/002689797169592  0.519
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