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Theoretical and Computational Chemistry

Working Paper

1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

Vinícius Wilian D. Cruzeiro, Diptarka Hait, Jacqueline Shea, Edward G. Hohenstein, Todd J. Martinez

Version 1 posted 15 September 2023

247

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1

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Theoretical and Computational Chemistry

Working Paper

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Justin Villard, Ursula Rothlisberger

Version 1 posted 31 October 2023

260

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Energy

Working Paper

Liquid Water Visualization in the Pt-Loading Catalyst Layers of Polymer Electrolyte Fuel Cells Using Operando Synchrotron X-ray Radiography

Wataru Yoshimune, Akihiko Kato, Tetsuichiro Hayakawa, Satoshi Yamaguchi, Satoru Kato

Version 1 posted 17 April 2024

76

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Theoretical and Computational Chemistry

Working Paper

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Paul Popelier, Ben Symons

Version 1 posted 06 April 2022

207

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Theoretical and Computational Chemistry

Working Paper

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

Tatsuya Joutsuka

Version 2 posted 26 May 2022

408

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Theoretical and Computational Chemistry

Working Paper

DL_FFLUX: a parallel, quantum chemical topology force field

Ben Symons, Michael Bane, Paul Popelier

Version 1 posted 22 June 2021

254

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Physical Chemistry

Working Paper

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

Tianyu Zhu, Troy Van Voorhis

Version 2 posted 03 December 2020

595

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7 results in liquid water in Keywords: liquid water

1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Liquid Water Visualization in the Pt-Loading Catalyst Layers of Polymer Electrolyte Fuel Cells Using Operando Synchrotron X-ray Radiography

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

DL_FFLUX: a parallel, quantum chemical topology force field

Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition

7 results in Keywords: liquid water