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Materials Science

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Physical Chemistry

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Theoretical and Computational Chemistry

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Johannes P. Dürholt

5 results in Authors: Johannes P. Dürholt

Theoretical and Computational Chemistry

Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite

Johannes P. Dürholt, Rochus Schmid

Version 1 posted 14 February 2019

708

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Physical Chemistry

Assessing Negative Thermal Expansion in Mesoporous Metal-Organic Frameworks by Molecular Simulation

Jack D. Evans, Johannes P. Dürholt, Stefan Kaskel, Rochus Schmid

Version 1 posted 21 June 2019

577

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Theoretical and Computational Chemistry

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Julian Keupp, Johannes P. Dürholt, Rochus Schmid

Version 1 posted 27 January 2020

930

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Theoretical and Computational Chemistry

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

Johannes P. Dürholt, Babak Farhadi Jahromi, Rochus Schmid

Version 1 posted 21 May 2019

571

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Theoretical and Computational Chemistry

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Johannes P. Dürholt, Guillaume Fraux, François-Xavier Coudert, Rochus Schmid

Version 1 posted 12 November 2018

1,159

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