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Theoretical and Computational Chemistry

Working Paper

Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure

Jonas Bentrup, Rahel Weiß, Felix Zeller, Tim Neudecker

Version 1 posted 30 September 2024

66

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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

201

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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

342

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1

Citations

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

626

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Polymer Science

Working Paper

Accelerated mechanochemical bond scission and stabilization against heat and light in carbamoyloxime mechanophores

Simay Aydonat, Davide Campagna, Sourabh Kumar, Sonja Storch, Tim Neudecker, Robert Göstl

Version 1 posted 23 August 2024

221

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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

612

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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

217

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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

130

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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

322

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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

79

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Refine Search

13 results in Tim Neudecker in Authors: Tim Neudecker

Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure

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

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis

Accelerated mechanochemical bond scission and stabilization against heat and light in carbamoyloxime 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

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

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

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

13 results in Authors: Tim Neudecker