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Physical Chemistry

Working Paper

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Paesani Lab, Xifan Wu

Version 1 posted 10 May 2018

935

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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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version 1 posted 12 October 2018

772

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Physical Chemistry

Working Paper

On the dual behaviour of water in octanol-rich aqueous n-octanol mixtures: an x-ray scattering and computer simulation study

Pozar Martina, Bolle Jennifer, Dogan-Surmeier Susanne, Schneider Eric, Paulus Michael, Christian Sternemann, Aurélien PERERA

Version 1 posted 19 September 2023

75

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Physical Chemistry

Working Paper

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Version 2 posted 24 January 2019

856

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Physical Chemistry

Working Paper

Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

Daniel R. Moberg, Qin Li, Sandeep K. Reddy, Paesani Lab

Version 1 posted 22 October 2018

789

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Theoretical and Computational Chemistry

Working Paper

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Renne Leini, Tatu Pantsar

Version 1 posted 22 November 2022

322

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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

Citations

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

578

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Theoretical and Computational Chemistry

Working Paper

First hyperpolarizability of water in the bulk phase: long-range electrostatic effects included via the second hyperpolarizability

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Version 1 posted 16 February 2022

232

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129 results in Water in Keywords: Water

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

On the dual behaviour of water in octanol-rich aqueous n-octanol mixtures: an x-ray scattering and computer simulation study

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Water Structure at the Interface of Alcohol Monolayers as Predicted by Computational Vibrational Sum-Frequency Generation Spectroscopy

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

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

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

First hyperpolarizability of water in the bulk phase: long-range electrostatic effects included via the second hyperpolarizability

129 results in Keywords: Water