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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

338

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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

432

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1

Citations

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

373

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Theoretical and Computational Chemistry

Working Paper

High Pressure Conformational Sampling

Felix Zeller, Philipp Pracht, Tim Neudecker

Version 1 posted 02 December 2024

161

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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

791

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Theoretical and Computational Chemistry

Working Paper

An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure

Ansgar Pausch, Felix Zeller, Tim Neudecker

Version 1 posted 06 November 2024

144

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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

260

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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

258

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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

445

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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

131

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Refine Search

16 results in Tim Neudecker in Authors: Tim Neudecker

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

Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores

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

High Pressure Conformational Sampling

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis

An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure

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

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

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

16 results in Authors: Tim Neudecker