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Frustrated Flexibility in Metal-Organic Frameworks

Roman Pallach, Julian Keupp, Kai Terlinden, Louis Frentzel-Beyme, Marvin Kloß, Andrea Machalica, Julia Kotschy, Suresh K. Vasa, Philip A. Chater, Christian Sternemann, Michael T. Wharmby, Rasmus Linser, Rochus Schmid, Sebastian Henke

Version 1 posted 26 November 2020

821

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Theoretical and Computational Chemistry

Working Paper

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

739

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Materials Science

Working Paper

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Julian Keupp, Rochus Schmid

Version 1 posted 17 June 2019

1,502

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1

Citations

Physical Chemistry

Working Paper

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

599

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Theoretical and Computational Chemistry

Working Paper

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

619

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Theoretical and Computational Chemistry

Working Paper

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

1,284

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Materials Chemistry

Working Paper

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

Larissa Schaper, Julian Keupp, Rochus Schmid

Version 1 posted 10 August 2021

225

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Theoretical and Computational Chemistry

Working Paper

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

1,182

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Theoretical and Computational Chemistry

Working Paper

A Collective Variable for the Control of Solvation in Cage Compounds

Konstantin Stracke, Babak Farhadi Jahromi, Guido H. Clever, Rochus Schmid

Version 1 posted 05 February 2025

149

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9 results in Rochus Schmid in Authors: Rochus Schmid

Frustrated Flexibility in Metal-Organic Frameworks

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

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

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

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

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

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

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

A Collective Variable for the Control of Solvation in Cage Compounds

9 results in Authors: Rochus Schmid