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Theoretical and Computational Chemistry

Working Paper

A simple, polarizable, rigid, 3-point water model using the direct polarization approximation

Liangyue W. Drew, Michael K. Gilson

Version 2 posted 23 June 2025

256

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Physical Chemistry

Review

The Exotic Quasisolidity and Supersolidity of Water

Changqing Sun

Version 1 posted 08 March 2024

148

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Physical Chemistry

Working Paper

Single-particle photoluminescence measures a heterogenous distribution of differential circular absorbance of gold nanoparticle aggregates near constricted thioflavin T molecules

Saaj Chattopadhyay, Maciej Lipok, Zechariah Pfaffenberger, Joanna Olesiak-Bańska, Julie Biteen

Version 1 posted 11 December 2023

165

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Catalysis

Working Paper

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Hai-Xu Wang, Yogesh Surendranath

Version 1 posted 16 October 2024

535

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Theoretical and Computational Chemistry

Working Paper

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Version 1 posted 22 November 2023

563

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Nanoscience

Working Paper

Polarization Induced Quantum Confinement of Negative Charge Carriers by Organic Nanoporous Frameworks

Ritaj Tyagi, Vamsee Voora

Version 1 posted 30 October 2024

222

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Physical Chemistry

Working Paper

Fluorescence Microscopy Imaging of Light-Harvesting in Self-Assembled Nanofibers of Naphthalenediimides towards Perylenediimide Guests

Ramarani Sethy, Arnaud Brosseau, Takuya Nakashima, Tsuyoshi Kawai, Rémi Métivier

Version 1 posted 13 November 2024

158

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Physical Chemistry

Review

The Extended Hydrogen Bond: A Coupling Pair of Flexible and Polarizable Dipoles

Changqing Sun

Version 1 posted 07 March 2024

280

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Theoretical and Computational Chemistry

Working Paper

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael Schnieders

Version 1 posted 03 November 2023

230

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Physical Chemistry

Working Paper

Interface Dielectric Constant of Water at the Surface of a Spherical Solute

Mohammadhasan Dinpajooh, Dmitry Matyushov

Version 1 posted 15 December 2022

239

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Refine Search

31 results in polarization in Keywords: polarization

A simple, polarizable, rigid, 3-point water model using the direct polarization approximation

The Exotic Quasisolidity and Supersolidity of Water

Single-particle photoluminescence measures a heterogenous distribution of differential circular absorbance of gold nanoparticle aggregates near constricted thioflavin T molecules

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Polarization Induced Quantum Confinement of Negative Charge Carriers by Organic Nanoporous Frameworks

Fluorescence Microscopy Imaging of Light-Harvesting in Self-Assembled Nanofibers of Naphthalenediimides towards Perylenediimide Guests

The Extended Hydrogen Bond: A Coupling Pair of Flexible and Polarizable Dipoles

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Interface Dielectric Constant of Water at the Surface of a Spherical Solute

31 results in Keywords: polarization