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9 results in Keywords: Dipole moment

Theoretical and Computational Chemistry

Working Paper

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

YU SHI, Carrie C. Doyle, Thomas L. Beck

Version 1 posted 29 July 2020

524

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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

759

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Physical Chemistry

Working Paper

Second-harmonic generation provides insight into the screening response of the liquid water interface

Kamal Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Biswajit Biswas, Marie-Pierre Gaigeot, Simone Pezzotti, Adam Willard, Heather Allen

Version 5 posted 26 June 2023

1,583

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Materials Science

Working Paper

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

Micaela Matta, Alessandro Pezzella, Alessandro Troisi

Version 1 posted 13 December 2019

467

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Theoretical and Computational Chemistry

Working Paper

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

929

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Theoretical and Computational Chemistry

Working Paper

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,133

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Theoretical and Computational Chemistry

Working Paper

Pareto Optimization of Oligomer Polarizability and Dipole Moment using a Genetic Algorithm

Danielle Hiener, Geoffrey Hutchison

Version 1 posted 18 February 2021

351

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Theoretical and Computational Chemistry

Working Paper

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

Version 1 posted 13 September 2021

843

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Physical Chemistry

Working Paper

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

Anjali Gaur, SUNDARAM BALASUBRAMANIAN

Version 1 posted 08 June 2022

194

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9 results in Dipole moment in Keywords: Dipole moment

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

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

Second-harmonic generation provides insight into the screening response of the liquid water interface

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Pareto Optimization of Oligomer Polarizability and Dipole Moment using a Genetic Algorithm

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

9 results in Keywords: Dipole moment