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Physical Chemistry

Working Paper

Unprecedented Bonding Dynamics during THF and DMSO Molecular Hydration

Changqing Sun, Yong Zhou

Version 1 posted 08 March 2024

97

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Theoretical and Computational Chemistry

Working Paper

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Michael K. Gilson, Tom Kurtzman

Version 4 posted 27 February 2024

709

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Physical Chemistry

Working Paper

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

Daniel Konstantinovsky, Ty Santiago, Matthew Tremblay, Garth Simpson, Sharon Hammes-Schiffer, Elsa Chui-Ying Yan

Version 1 posted 18 October 2023

238

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Physical Chemistry

Working Paper

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

Eleftherios Lambros, Filippo Lipparini, G. Andres Cisneros, Paesani Lab

Version 2 posted 05 October 2020

702

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Organometallic Chemistry

Working Paper

Balancing Bulkiness in Gold(I) Phosphino-Triazole Catalysis

Yiming Zhao, Matthew Wakeling, Fernanda Meloni, Tze Jing Sum, Huy van Nguyen, Benjamin Buckley, Paul Davies, John Fossey

Version 1 posted 13 June 2019

412

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Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,032

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Physical Chemistry

Working Paper

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

Johannes Hunold, Jana Eisermann, Martin Brehm, Dariush Hinderberger

Version 1 posted 22 May 2020

561

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Physical Chemistry

Working Paper

The first HyDRA challenge for computational vibrational spectroscopy

Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam K. Singh, Himangshu P. Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard, Ricardo A. Mata

Version 2 posted 10 March 2023

486

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Physical Chemistry

Working Paper

Anisotropic Dynamics of an Interfacial Enzyme Active Site Observed Using Tethered Substrate Analogs and Ultrafast 2D IR Spectroscopy

Tayler D. Hill, Sunil Basnet, Hannah H. Lepird, Blaze Rightnowar, Sean D. Moran

Version 3 posted 12 July 2023

327

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Physical Chemistry

Working Paper

Influence of a Single Ether Bond on Assembly, Orientation, and Miscibility of Phosphocholine Lipids at the Air-Water Interface

Matthias Hoffmann, Simon Drescher, Christian Schwieger, Dariush Hinderberger

Version 2 posted 16 December 2020

377

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23 results in Hydration in Keywords: Hydration

Unprecedented Bonding Dynamics during THF and DMSO Molecular Hydration

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

Balancing Bulkiness in Gold(I) Phosphino-Triazole Catalysis

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

The first HyDRA challenge for computational vibrational spectroscopy

Anisotropic Dynamics of an Interfacial Enzyme Active Site Observed Using Tethered Substrate Analogs and Ultrafast 2D IR Spectroscopy

Influence of a Single Ether Bond on Assembly, Orientation, and Miscibility of Phosphocholine Lipids at the Air-Water Interface

23 results in Keywords: Hydration