| Year |
Citation |
Score |
| 2025 |
Dasgupta S, Cassone G, Paesani F. Nuclear Quantum Effects and the Grotthuss Mechanism Dictate the pH of Liquid Water. The Journal of Physical Chemistry Letters. 16: 2996-3003. PMID 40091213 DOI: 10.1021/acs.jpclett.5c00168 |
0.305 |
|
| 2025 |
Rashmi R, Paesani F. Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum. Journal of the American Chemical Society. PMID 39749984 DOI: 10.1021/jacs.4c14610 |
0.349 |
|
| 2024 |
Palos E, Bull-Vulpe EF, Zhu X, Agnew H, Gupta S, Saha S, Paesani F. Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases. Journal of Chemical Theory and Computation. PMID 39401055 DOI: 10.1021/acs.jctc.4c01005 |
0.36 |
|
| 2024 |
Jin J, Noid WG, Li J, Kumar R, Cao J, Jang S, Paesani F, Reichman D. A Tribute to Gregory A. Voth. The Journal of Physical Chemistry. B. 128: 7703-7706. PMID 39143864 DOI: 10.1021/acs.jpcb.4c04455 |
0.546 |
|
| 2024 |
Hunter KM, Paesani F. Monitoring water harvesting in metal-organic frameworks, one water molecule at a time. Chemical Science. 15: 5303-5310. PMID 38577368 DOI: 10.1039/d3sc06162k |
0.339 |
|
| 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 |
0.305 |
|
| 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 |
0.352 |
|
| 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 |
0.321 |
|
| 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 |
0.612 |
|
| 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 |
0.349 |
|
| 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 |
0.659 |
|
| 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 |
0.341 |
|
| 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 |
0.644 |
|
| 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 |
0.319 |
|
| 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 |
0.319 |
|
| 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 |
0.473 |
|
| 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 |
0.347 |
|
| 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 |
0.312 |
|
| 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 |
0.596 |
|
| 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 |
0.363 |
|
| 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 |
0.308 |
|
| 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 |
0.312 |
|
| 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 |
0.593 |
|
| 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 |
0.327 |
|
| 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 |
0.332 |
|
| 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 |
0.679 |
|
| 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 |
0.435 |
|
| 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 |
0.327 |
|
| 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 |
0.391 |
|
| 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 |
0.378 |
|
| 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 |
0.461 |
|
| 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 |
0.437 |
|
| 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 |
0.791 |
|
| 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 |
0.443 |
|
| 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 |
0.42 |
|
| 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 |
0.423 |
|
| 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 |
0.463 |
|
| 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 |
0.399 |
|
| 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 |
0.312 |
|
| 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 |
0.418 |
|
| 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 |
0.737 |
|
| 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 |
0.456 |
|
| 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 |
0.769 |
|
| 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 |
0.427 |
|
| 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 |
0.76 |
|
| 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 |
0.424 |
|
| 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 |
0.359 |
|
| 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 |
0.417 |
|
| 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 |
0.798 |
|
| 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 |
0.441 |
|
| 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 |
0.421 |
|
| 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 |
0.407 |
|
| 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 |
0.442 |
|
| 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 |
0.523 |
|
| 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 |
0.307 |
|
| 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 |
0.402 |
|
| 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 |
0.575 |
|
| 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 |
0.801 |
|
| 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 |
0.504 |
|
| 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 |
0.613 |
|
| 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 |
0.659 |
|
| 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 |
0.356 |
|
| 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 |
0.431 |
|
| 2017 |
Paesani F. Making Ice from Stacking-Disordered Crystallites Chem. 3: 926-927. DOI: 10.1016/J.Chempr.2017.12.002 |
0.321 |
|
| 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 |
0.812 |
|
| 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 |
0.406 |
|
| 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 |
0.33 |
|
| 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 |
0.462 |
|
| 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 |
0.431 |
|
| 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 |
0.377 |
|
| 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 |
0.435 |
|
| 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 |
0.439 |
|
| 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 |
0.473 |
|
| 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 |
0.423 |
|
| 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 |
0.419 |
|
| 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 |
0.507 |
|
| 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 |
0.454 |
|
| 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 |
0.383 |
|
| 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 |
0.452 |
|
| 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 |
0.445 |
|
| 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 |
0.396 |
|
| 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 |
0.431 |
|
| 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 |
0.31 |
|
| 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 |
0.364 |
|
| 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 |
0.465 |
|
| 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 |
0.409 |
|
| 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 |
0.46 |
|
| 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 |
0.397 |
|
| 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 |
0.377 |
|
| 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 |
0.45 |
|
| 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 |
0.422 |
|
| 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 |
0.406 |
|
| 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 |
0.385 |
|
| 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 |
0.341 |
|
| 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 |
0.409 |
|
| 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 |
0.447 |
|
| 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 |
0.399 |
|
| 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 |
0.468 |
|
| 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 |
0.405 |
|
| 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 |
0.398 |
|
| 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 |
0.425 |
|
| 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 |
0.357 |
|
| 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 |
0.397 |
|
| 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 |
0.426 |
|
| 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 |
0.473 |
|
| 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 |
0.465 |
|
| 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 |
0.601 |
|
| 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 |
0.58 |
|
| 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 |
0.457 |
|
| 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 |
0.575 |
|
| 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 |
0.596 |
|
| 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 |
0.559 |
|
| 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 |
0.552 |
|
| 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 |
0.495 |
|
| 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 |
0.556 |
|
| 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 |
0.631 |
|
| 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 |
0.458 |
|
| 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 |
0.56 |
|
| 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 |
0.592 |
|
| 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 |
0.571 |
|
| 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 |
0.557 |
|
| 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 |
0.486 |
|
| 2006 |
Paesani F, Whaley KB. Potential energy surface and infrared spectra of OCS-hydrogen complexes Molecular Physics. 104: 61-72. DOI: 10.1080/00268970500224575 |
0.572 |
|
| 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 |
0.58 |
|
| 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 |
0.559 |
|
| 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 |
0.441 |
|
| 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 |
0.556 |
|
| 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 |
0.571 |
|
| 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 |
0.63 |
|
| 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 |
0.584 |
|
| 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 |
0.682 |
|
| 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 |
0.537 |
|
| 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 |
0.408 |
|
| 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 |
0.478 |
|
| 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 |
0.562 |
|
| 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 |
0.689 |
|
| 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 |
0.361 |
|
| 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 |
0.477 |
|
| 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 |
0.384 |
|
| 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 |
0.403 |
|
| 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 |
0.529 |
|
| 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 |
0.378 |
|
| 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 |
0.413 |
|
| 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 |
0.523 |
|
| 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 |
0.515 |
|
| 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 |
0.312 |
|
| 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 |
0.372 |
|
| 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 |
0.527 |
|
| 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 |
0.517 |
|
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