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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

47

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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

89

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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

75

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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

137

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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

220

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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

330

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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

82

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Theoretical and Computational Chemistry

Working Paper

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Sourabh Kumar, Felix Zeller, Tim Stauch

Version 1 posted 12 August 2021

244

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Catalysis

Working Paper

Versatile 3D-Printed Micro-Reference Electrodes for Aqueous and Non-Aqueous Solutions

Fabian M. Schütt, Sven J. Zeller, Maximilian J. Eckl, Felix M. Matzik, Maren-Kathrin Heubach, Geng Tanja, Johannes M. Hermann, Matthias Uhl, Ludwig A. Kibler, Albert Engstfeld, Timo Jacob

Version 1 posted 11 May 2021

332

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9 results in Felix Zeller in Authors: Felix Zeller

High Pressure Conformational Sampling

Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure

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

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

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

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Versatile 3D-Printed Micro-Reference Electrodes for Aqueous and Non-Aqueous Solutions

9 results in Authors: Felix Zeller