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A Tribute to Gregory A. Voth. J Phys Chem B. 2024 Aug 15; 128(32):7703-7706.
Jin J, Noid WG, Li J, Kumar R, Cao J, Jang S, Paesani F, Reichman D. PMID: 39143864.
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Entropy of Liquid Water as Predicted by the Two-Phase Thermodynamic Model and Data-Driven Many-Body Potentials. J Phys Chem B. 2024 Jul 18; 128(28):6885-6891.
Ho CH, Paesani F. PMID: 38970462.
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Excited State Rotational Freedom Impacts Viscosity Sensitivity in Arylcyanoamide Fluorescent Molecular Rotor Dyes. J Phys Chem B. 2024 Apr 25; 128(16):3946-3952.
Ehrlich RS, Dasgupta S, Jessup RE, Teppang KL, Shiao AL, Jeoung KY, Su X, Shivkumar A, Theodorakis EA, Paesani F, Yang J. PMID: 38624216.
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Many-body interactions and deep neural network potentials for water. J Chem Phys. 2024 Apr 14; 160(14).
Zhai Y, Rashmi R, Palos E, Paesani F. PMID: 38587225.
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Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66. J Chem Phys. 2024 Mar 07; 160(9).
Frank HO, Paesani F. PMID: 38426523.
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Monitoring water harvesting in metal-organic frameworks, one water molecule at a time. Chem Sci. 2024 Apr 03; 15(14):5303-5310.
Hunter KM, Paesani F. PMID: 38577368; PMCID: PMC10988614.
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Molecular Insights into the Influence of Ions on the Water Structure. I. Alkali Metal Ions in Solution. J Phys Chem B. 2024 Feb 29; 128(8):1953-1962.
Savoj R, Agnew H, Zhou R, Paesani F. PMID: 38373140.
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Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals. J Chem Theory Comput. 2024 Jan 09; 20(1):49-67.
Dasgupta S, Palos E, Pan Y, Paesani F. PMID: 38150541.
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Consistent density functional theory-based description of ion hydration through density-corrected many-body representations. J Chem Phys. 2023 Nov 14; 159(18).
Palos E, Caruso A, Paesani F. PMID: 37947509.
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1 Fields:
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Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks. ACS Appl Mater Interfaces. 2023 Oct 18; 15(41):48287-48295.
Ho CH, Paesani F. PMID: 37796189.
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1 Fields:
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MBX: A many-body energy and force calculator for data-driven many-body simulations. J Chem Phys. 2023 Aug 07; 159(5).
Riera M, Knight C, Bull-Vulpe EF, Zhu X, Agnew H, Smith DGA, Simmonett AC, Paesani F. PMID: 37526156; PMCID: PMC10550339.
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3 Fields:
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Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone. J Chem Theory Comput. 2023 Jul 11; 19(13):4308-4321.
Zhou R, Riera M, Paesani F. PMID: 37382569.
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1 Fields:
Translation:
Cells
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Realistic phase diagram of water from "first principles" data-driven quantum simulations. Nat Commun. 2023 Jun 08; 14(1):3349.
Bore SL, Paesani F. PMID: 37291095; PMCID: PMC10250386.
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PubMed Mentions:
7 Fields:
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MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase. J Chem Theory Comput. 2023 Jun 27; 19(12):3551-3566.
Zhu X, Riera M, Bull-Vulpe EF, Paesani F. PMID: 37249505.
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PubMed Mentions:
6 Fields:
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The Wild-Type tRNA Adenosine Deaminase Enzyme TadA Is Capable of Sequence-Specific DNA Base Editing. Chembiochem. 2023 08 15; 24(16):e202200788.
Ranzau BL, Rallapalli KL, Evanoff M, Paesani F, Komor AC. PMID: 36947856; PMCID: PMC10514239.
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2 Fields:
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Unveiling Unexpected Modulator-CO2 Dynamics within a Zirconium Metal-Organic Framework. J Am Chem Soc. 2023 May 24; 145(20):11195-11205.
Rayder TM, Formalik F, Vornholt SM, Frank H, Lee S, Alzayer M, Chen Z, Sengupta D, Islamoglu T, Paesani F, Chapman KW, Snurr RQ, Farha OK. PMID: 37186787.
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1 Fields:
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Structure and thermodynamics of water adsorption in NU-1500-Cr. Commun Chem. 2023 Apr 15; 6(1):70.
Ho CH, Valentine ML, Chen Z, Xie H, Farha O, Xiong W, Paesani F. PMID: 37061604; PMCID: PMC10105746.
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PubMed Mentions:
2
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A "short blanket" dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions? J Chem Phys. 2023 Feb 28; 158(8):084111.
Zhai Y, Caruso A, Bore SL, Luo Z, Paesani F. PMID: 36859071.
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10 Fields:
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Connecting the dots for fundamental understanding of structure-photophysics-property relationships of COFs, MOFs, and perovskites using a Multiparticle Holstein Formalism. Chem Sci. 2023 Feb 01; 14(5):1040-1064.
Ghosh R, Paesani F. PMID: 36756323; PMCID: PMC9891456.
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Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials. J Phys Chem B. 2022 11 17; 126(45):9349-9360.
Zhuang D, Riera M, Zhou R, Deary A, Paesani F. PMID: 36326071.
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PubMed Mentions:
1 Fields:
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Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials. J Phys Chem B. 2022 10 20; 126(41):8266-8278.
Caruso A, Zhu X, Fulton JL, Paesani F. PMID: 36214512.
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1 Fields:
Translation:
Cells
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Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application. J Chem Theory Comput. 2023 Jul 25; 19(14):4494-4509.
Bull-Vulpe EF, Riera M, Bore SL, Paesani F. PMID: 36113028.
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PubMed Mentions:
2 Fields:
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Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations. J Chem Phys. 2022 Aug 07; 157(5):054504.
Bore SL, Piaggi PM, Car R, Paesani F. PMID: 35933204.
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1 Fields:
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How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density? J Chem Theory Comput. 2022 Aug 09; 18(8):4745-4761.
Dasgupta S, Shahi C, Bhetwal P, Perdew JP, Paesani F. PMID: 35785808.
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4 Fields:
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The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials. J Chem Phys. 2022 May 21; 156(19):194504.
Robinson VN, Ghosh R, Egan CK, Riera M, Knight C, Paesani F, Hassanali A. PMID: 35597630.
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1 Fields:
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Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water. J Chem Theory Comput. 2022 Jun 14; 18(6):3410-3426.
Palos E, Lambros E, Swee S, Hu J, Dasgupta S, Paesani F. PMID: 35506889.
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4 Fields:
Translation:
Cells
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Density functional theory of waterwith the machine-learned DM21 functional. J Chem Phys. 2022 Apr 28; 156(16):161103.
Palos E, Lambros E, Dasgupta S, Paesani F. PMID: 35490008.
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2 Fields:
Translation:
Cells
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Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model. J Phys Chem Lett. 2022 Apr 28; 13(16):3652-3658.
Gartner TE, Hunter KM, Lambros E, Caruso A, Riera M, Medders GR, Panagiotopoulos AZ, Debenedetti PG, Paesani F. PMID: 35436129.
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3 Fields:
Translation:
Cells
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Combined Theoretical, Bioinformatic, and Biochemical Analyses of RNA Editing by Adenine Base Editors. CRISPR J. 2022 04; 5(2):294-310.
Rallapalli KL, Ranzau BL, Ganapathy KR, Paesani F, Komor AC. PMID: 35353638; PMCID: PMC9347300.
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PubMed Mentions:
4 Fields:
Translation:
Cells
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Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases. J Chem Phys. 2022 Mar 14; 156(10):104503.
Yue S, Riera M, Ghosh R, Panagiotopoulos AZ, Paesani F. PMID: 35291793.
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1 Fields:
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Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature. J Chem Theory Comput. 2022 Apr 12; 18(4):2124-2131.
Li C, Paesani F, Voth GA. PMID: 35263110; PMCID: PMC9059465.
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6 Fields:
Translation:
Cells
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Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces. J Am Chem Soc. 2021 12 22; 143(50):21189-21194.
Wagner JC, Hunter KM, Paesani F, Xiong W. PMID: 34878776.
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6 Fields:
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Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism. Nat Commun. 2021 Nov 04; 12(1):6359.
Dasgupta S, Lambros E, Perdew JP, Paesani F. PMID: 34737311; PMCID: PMC8569147.
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10 Fields:
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MB-Fit: Software infrastructure for data-driven many-body potential energy functions. J Chem Phys. 2021 Sep 28; 155(12):124801.
Bull-Vulpe EF, Riera M, Götz AW, Paesani F. PMID: 34598567.
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3 Fields:
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Topology-Mediated Enhanced Polaron Coherence in Covalent Organic Frameworks. J Phys Chem Lett. 2021 Oct 07; 12(39):9442-9448.
Ghosh R, Paesani F. PMID: 34554754.
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1 Fields:
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Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk. J Chem Phys. 2021 Aug 14; 155(6):064502.
Caruso A, Paesani F. PMID: 34391363.
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1 Fields:
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General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study. J Chem Theory Comput. 2021 Sep 14; 17(9):5635-5650.
Lambros E, Dasgupta S, Palos E, Swee S, Hu J, Paesani F. PMID: 34370954.
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4 Fields:
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Vapor-liquid equilibrium of water with the MB-pol many-body potential. J Chem Phys. 2021 Jun 07; 154(21):211103.
Muniz MC, Gartner TE, Riera M, Knight C, Yue S, Paesani F, Panagiotopoulos AZ. PMID: 34240989.
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7 Fields:
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Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula. J Chem Theory Comput. 2021 Jun 08; 17(6):3739-3749.
Lambros E, Hu J, Paesani F. PMID: 34036788.
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2 Fields:
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Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation. J Chem Theory Comput. 2021 Jul 13; 17(7):3931-3945.
Cruzeiro VWD, Lambros E, Riera M, Roy R, Paesani F, Götz AW. PMID: 34029079.
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3 Fields:
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Unraveling the effect of defects, domain size, and chemical doping on photophysics and charge transport in covalent organic frameworks. Chem Sci. 2021 May 13; 12(24):8373-8384.
Ghosh R, Paesani F. PMID: 34221318; PMCID: PMC8221171.
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3
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Relationship between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water. J Phys Chem Lett. 2021 Apr 29; 12(16):3996-4002.
Cruzeiro VWD, Wildman A, Li X, Paesani F. PMID: 33877847.
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4 Fields:
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Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures. J Phys Chem B. 2020 12 10; 124(49):11207-11221.
Riera M, Hirales A, Ghosh R, Paesani F. PMID: 33231072.
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5 Fields:
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A Many-Body, Fully Polarizable Approach to QM/MM Simulations. J Chem Theory Comput. 2020 Dec 08; 16(12):7462-7472.
Lambros E, Lipparini F, Cisneros GA, Paesani F. PMID: 33213149; PMCID: PMC8131112.
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3 Fields:
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How good are polarizable and flexible models for water: Insights from a many-body perspective. J Chem Phys. 2020 Aug 14; 153(6):060901.
Lambros E, Paesani F. PMID: 35287447.
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10 Fields:
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Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions. J Chem Phys. 2020 Jul 28; 153(4):044306.
Riera M, Talbot JJ, Steele RP, Paesani F. PMID: 32752679.
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PubMed Mentions:
2 Fields:
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Correction to "Nature of Alkali Ion-Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II". J Chem Theory Comput. 2020 08 11; 16(8):5422-5424.
Egan CK, Bizzarro BB, Riera M, Paesani F. PMID: 32701284.
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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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1 Fields:
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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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PubMed Mentions:
1 Fields:
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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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PubMed Mentions:
5 Fields:
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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; PMCID: PMC7056309.
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12 Fields:
Translation:
HumansCells
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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; PMCID: PMC6900515.
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9 Fields:
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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; PMCID: PMC6802106.
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19 Fields:
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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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PubMed Mentions: Fields:
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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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PubMed Mentions:
1 Fields:
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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; PMCID: PMC6927411.
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PubMed Mentions:
7
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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; PMCID: PMC6613084.
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3 Fields:
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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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PubMed Mentions:
1 Fields:
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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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PubMed Mentions:
3 Fields:
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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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PubMed Mentions:
5 Fields:
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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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PubMed Mentions:
4 Fields:
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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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PubMed Mentions:
5 Fields:
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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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8 Fields:
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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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PubMed Mentions:
2 Fields:
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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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PubMed Mentions:
2 Fields:
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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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PubMed Mentions:
14 Fields:
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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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PubMed Mentions:
8 Fields:
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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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6 Fields:
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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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7 Fields:
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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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PubMed Mentions:
4 Fields:
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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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PubMed Mentions: Fields:
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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; PMCID: PMC6099916.
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PubMed Mentions:
16 Fields:
Translation:
Cells
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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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1 Fields:
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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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PubMed Mentions:
17 Fields:
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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; PMCID: PMC5934448.
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PubMed Mentions:
5 Fields:
Translation:
HumansCells
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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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9 Fields:
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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; PMCID: PMC6056010.
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PubMed Mentions:
17 Fields:
Translation:
Cells
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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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PubMed Mentions:
12 Fields:
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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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PubMed Mentions:
25 Fields:
Translation:
Cells
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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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PubMed Mentions:
3 Fields:
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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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PubMed Mentions:
1 Fields:
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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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PubMed Mentions:
8 Fields:
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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; PMCID: PMC5770385.
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PubMed Mentions:
26 Fields:
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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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PubMed Mentions:
15 Fields:
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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; PMCID: PMC5694661.
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PubMed Mentions:
13 Fields:
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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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7 Fields:
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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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8 Fields:
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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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14 Fields:
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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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11 Fields:
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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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6 Fields:
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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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5 Fields:
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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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24 Fields:
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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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53 Fields:
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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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6 Fields:
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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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1 Fields:
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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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21 Fields:
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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; PMCID: PMC5450669.
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66 Fields:
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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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10 Fields:
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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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1 Fields:
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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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3 Fields:
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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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PubMed Mentions:
1 Fields:
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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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22 Fields:
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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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PubMed Mentions:
11 Fields:
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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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PubMed Mentions:
8 Fields:
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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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PubMed Mentions:
6 Fields:
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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.
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5 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
30 Fields:
Translation:
Cells
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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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3 Fields:
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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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PubMed Mentions:
2 Fields:
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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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PubMed Mentions:
1 Fields:
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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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PubMed Mentions:
7 Fields:
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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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PubMed Mentions:
2 Fields:
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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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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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PubMed Mentions:
7 Fields:
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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.
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PubMed Mentions:
55 Fields:
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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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PubMed Mentions: Fields:
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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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PubMed Mentions:
1 Fields:
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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.
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PubMed Mentions:
49 Fields:
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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.
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PubMed Mentions:
67 Fields:
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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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PubMed Mentions:
3 Fields:
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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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PubMed Mentions:
1 Fields:
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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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PubMed Mentions:
2 Fields:
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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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PubMed Mentions:
4 Fields:
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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.
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PubMed Mentions:
14 Fields:
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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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PubMed Mentions:
7 Fields:
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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.
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PubMed Mentions:
6 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
4 Fields:
Translation:
Cells
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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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PubMed Mentions:
3 Fields:
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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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PubMed Mentions:
14 Fields:
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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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PubMed Mentions:
9 Fields:
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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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PubMed Mentions:
11 Fields:
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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.
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PubMed Mentions:
6 Fields:
Translation:
Cells
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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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PubMed Mentions:
4 Fields:
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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.
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PubMed Mentions:
1 Fields:
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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; PMCID: PMC2992356.
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PubMed Mentions:
4 Fields:
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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.
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PubMed Mentions:
6 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
6 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
10 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
11 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
21 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
2 Fields:
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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.
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PubMed Mentions:
44 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
35 Fields:
Translation:
Cells
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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.
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PubMed Mentions:
15 Fields:
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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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PubMed Mentions:
1 Fields:
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Cells
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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.
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27 Fields:
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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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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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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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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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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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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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1 Fields:
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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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