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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

325

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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

240

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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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Materials Science

Working Paper

Effect of electric field on the hysteresis and switching behavior of the MoS2/Au(111) heterojunction

Roozbeh Anvari, Deji Akinwande, Wennie Wang

Version 1 posted 04 April 2025

239

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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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Catalysis

Working Paper

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Hai-Xu Wang, Yogesh Surendranath

Version 1 posted 16 October 2024

536

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Energy

Working Paper

Simulating the charging mechanism of a realistic nanoporous carbon-based supercapacitor using a fully polarizable model

Camille Bacon, Patrice Simon, Mathieu Salanne, Alessandra Serva

Version 1 posted 19 February 2024

440

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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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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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Theoretical and Computational Chemistry

Working Paper

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Version 2 posted 11 June 2020

865

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31 results in polarization in Keywords: polarization

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

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

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

Effect of electric field on the hysteresis and switching behavior of the MoS2/Au(111) heterojunction

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

Thermochemical Heterolytic Hydrogenation Catalysis Proceeds Through Polarization-Driven Hydride Transfer

Simulating the charging mechanism of a realistic nanoporous carbon-based supercapacitor using a fully polarizable model

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

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

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

31 results in Keywords: polarization