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Theoretical and Computational Chemistry

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3 results in Keywords: X-HCFF

Theoretical and Computational Chemistry

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

128

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1

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Theoretical and Computational Chemistry

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

125

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Theoretical and Computational Chemistry

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

167

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