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8 results in Authors: Tim Neudecker

Theoretical and Computational Chemistry

Working Paper

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, Sanna Benter, Tarek Scheele, Norman Sieroka, Tim Neudecker

Version 1 posted 09 June 2022

114

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Theoretical and Computational Chemistry

Working Paper

An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening

Felix Zeller, Eric Berquist, Evgeny Epifanovsky, Tim Neudecker

Version 1 posted 05 September 2022

180

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Theoretical and Computational Chemistry

Working Paper

Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

Rahel Weiß, Felix Zeller, Tim Neudecker

Version 1 posted 01 December 2023

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Theoretical and Computational Chemistry

Review

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

Felix Zeller, Chieh-Min Hsieh, Wilke Dononelli, Tim Neudecker

Version 1 posted 01 December 2023

239

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Theoretical and Computational Chemistry

Working Paper

JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation

Henry Wang, Sanna Benter, Wilke Dononelli, Tim Neudecker

Version 1 posted 23 January 2024

183

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Theoretical and Computational Chemistry

Working Paper

How Accurate is Density Functional Theory for Molecules in Electric Fields?

Tarek Scheele, Tim Neudecker

Version 2 posted 11 May 2022

507

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Theoretical and Computational Chemistry

Working Paper

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

Tarek Scheele, Tim Neudecker

Version 1 posted 04 May 2023

255

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Citations

Theoretical and Computational Chemistry

Working Paper

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

Sourabh Kumar, Baris Demir, Lucio Colombi Ciacchi, Tim Neudecker

Version 1 posted 03 July 2023

169

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8 results in Tim Neudecker in Authors: Tim Neudecker

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening

Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation

How Accurate is Density Functional Theory for Molecules in Electric Fields?

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers

8 results in Authors: Tim Neudecker