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Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Version 2 posted 06 August 2019

638

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Materials Chemistry

Working Paper

Piezoelectricity of a Ferrocene-based Organic Small Molecule

Xing Feng, Ling Li, Jianyu Zhang, Xiaohui Wang, Qingsong Wang, Wei Gao, Carl Redshaw, Nengjie Huo, Jingbo Li, Jacky W. Y. Lam, Ben Zhong Tang

Version 1 posted 24 November 2020

549

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Materials Science

Working Paper

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 2 posted 25 January 2019

1,219

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Physical Chemistry

Working Paper

Dipole Moment and Charge Reorganization in Photoredox Catalysts

Justin Earley, Anna Zieleniewska, Hunter Ripberger, Megan Lazorski, Zachary Mast, Hannah Sayre, Robert Knowles, James McCusker, Gregory Scholes, Obadiah Reid, Garry Rumbles

Version 1 posted 25 June 2021

516

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Materials Science

Working Paper

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

Mohammad Atif Faiz Afzal, Mojtaba Haghighatlari, Sai Prasad Ganesh, Chong Cheng, Johannes Hachmann

Version 1 posted 06 February 2019

697

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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

343

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Theoretical and Computational Chemistry

Working Paper

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert, Stefan Grimme

Version 1 posted 25 November 2019

1,052

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Theoretical and Computational Chemistry

Working Paper

A fast, convenient, polarizable electrostatic model for molecular dynamics

Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, Michael K. Gilson

Version 4 posted 10 January 2024

734

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Theoretical and Computational Chemistry

Working Paper

Exploring Ion Polarizabilities and Their Correlation with Van der Waals Radii: A Theoretical Investigation

Madelyn Smith, Richa Khatiwada, Pengfei Li

Version 3 posted 13 August 2024

345

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Theoretical and Computational Chemistry

Working Paper

Complex Excited State Polarizabilities in the ADC/ISR Framework

Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn

Version 2 posted 14 May 2020

587

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Refine Search

15 results in polarizability in Keywords: polarizability

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Piezoelectricity of a Ferrocene-based Organic Small Molecule

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Dipole Moment and Charge Reorganization in Photoredox Catalysts

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

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

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

A fast, convenient, polarizable electrostatic model for molecular dynamics

Exploring Ion Polarizabilities and Their Correlation with Van der Waals Radii: A Theoretical Investigation

Complex Excited State Polarizabilities in the ADC/ISR Framework

15 results in Keywords: polarizability