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Physical Chemistry

Working Paper

Halide Ion Micro-Hydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

Pushp Bajaj, Marc Riera, Jason K. Lin, Yaira E. Mendoza Montijo, Jessica Gazca, Paesani Lab

Version 1 posted 28 January 2019

503

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Physical Chemistry

Working Paper

The End of Ice I

Daniel R. Moberg, Daniel Becker, Christoph W. Dierking, Florian Zurheide, Bernhard Bandow, Udo Buck, Arpa Hudait, Valeria Molinero, Paesani Lab, Thomas Zeuch

Version 1 posted 11 July 2019

580

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Physical Chemistry

Working Paper

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

Marc Riera, Alan Hirales, Raja Ghosh, Paesani Lab

Version 1 posted 05 October 2020

484

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Physical Chemistry

Working Paper

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

Pushp Bajaj, Debbie Zhuang, Paesani Lab

Version 1 posted 29 March 2019

576

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Physical Chemistry

Working Paper

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

Marc Riera, Eleftherios Lambros, Thuong T. Nguyen, Andreas W. Goetz, Paesani Lab

Version 1 posted 24 April 2019

628

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1

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Theoretical and Computational Chemistry

Working Paper

Structure and thermodynamics of water adsorption in NU- 1500-Cr

Ching-Hwa Ho, Mason L. Valentine, Zhijie Chen, Haomiao Xie, Omar K. Farha, Wei Xiong, Francesco Paesani

Version 1 posted 04 January 2023

345

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Theoretical and Computational Chemistry

Working Paper

Balancing Group I Monoatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field

Yiling Nan, Alex MacKerell

Version 1 posted 20 December 2023

106

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Materials Chemistry

Working Paper

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Hilliary O. Frank, Francesco Paesani

Version 2 posted 13 February 2024

301

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Materials Chemistry

Working Paper

Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks

Ching-Hwa Ho, Francesco Paesani

Version 2 posted 22 September 2023

685

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9 results in many-body effects in Keywords: many-body effects

Halide Ion Micro-Hydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

The End of Ice I

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

Low-Order Many-Body Interactions Determine the Local Structure of Liquid Water

Structure and thermodynamics of water adsorption in NU- 1500-Cr

Balancing Group I Monoatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks

9 results in Keywords: many-body effects