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Materials Science

Working Paper

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

Michael Cole, Ilana Kanal, Geoffrey Hutchison

Version 1 posted 20 May 2019

671

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Organic Chemistry

Working Paper

On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments

Clàudia Climent, Johannes Feist

Version 1 posted 21 August 2020

346

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Theoretical and Computational Chemistry

Working Paper

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov

Version 1 posted 02 June 2020

731

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Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

541

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Theoretical and Computational Chemistry

Working Paper

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Gloria Capano, Francesco Ambrosio, Stavroula Kampouri, Kyriakos Stylianou, Alfredo Pasquarello, Berend Smit

Version 1 posted 21 January 2020

2,269

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Theoretical and Computational Chemistry

Working Paper

Modeling Molecules Under Pressure with Gaussian Potentials

Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch

Version 1 posted 23 November 2020

675

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Theoretical and Computational Chemistry

Working Paper

Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation

Andrew Paluch, Jeffrey Ethier, Vikas Varshney

Version 1 posted 27 May 2025

18

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7 results in electronic structure calculations in Keywords: electronic structure calculations

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

On the SN2 Reactions Modified in Vibrational Strong Coupling Experiments: Reaction Mechanisms and Vibrational Mode Assignments

In Search of Molecular Ions for Optical Cycling: A Difficult Road

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Modeling Molecules Under Pressure with Gaussian Potentials

Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation

7 results in Keywords: electronic structure calculations