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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

601

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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

652

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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

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version 1 posted 03 September 2018

888

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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

1,079

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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

704

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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

564

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Physical Chemistry

Working Paper

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

Carmen Herrmann, Aida Saghatchi, Vladimiro Mujica, Sumit Naskar

Version 1 posted 11 August 2022

440

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Physical Chemistry

Working Paper

Evaluating Fast Methods for Static Polarizabilities on Extended Conjugated Oligomers

Danielle Heiner, Dakota Folmsbee, Luke Langkamp, Geoffrey Hutchison

Version 2 posted 08 December 2021

664

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Theoretical and Computational Chemistry

Working Paper

Electrostatic Embedding of Machine Learning Potentials

Kirill Zinovjev

Version 3 posted 07 September 2022

623

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1

Citations

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16 results in polarizability in Keywords: polarizability

Complex Excited State Polarizabilities in the ADC/ISR Framework

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

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

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

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

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

Piezoelectricity of a Ferrocene-based Organic Small Molecule

Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First-Principles Study

Evaluating Fast Methods for Static Polarizabilities on Extended Conjugated Oligomers

Electrostatic Embedding of Machine Learning Potentials

16 results in Keywords: polarizability