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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

120

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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

283

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1

Citations

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

547

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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

188

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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

178

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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

222

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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

277

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Organic Chemistry

Working Paper

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis

Mattis Damrath, Tarek Scheele, Daniel Duvinage, Tim Neudecker, Boris Johannes Nachtsheim

Version 1 posted 07 June 2024

473

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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

61

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Theoretical and Computational Chemistry

Working Paper

On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores

Tarek Scheele, Tim Neudecker

Version 1 posted 17 June 2024

87

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Refine Search

10 results in Tim Neudecker in Authors: Tim Neudecker

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

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

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

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

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

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

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

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis

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

On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores

10 results in Authors: Tim Neudecker