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Computing chemical potentials of adsorbed or confined fluids

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

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An Electric Field Induced Breath for Metal–Organic Frameworks

ACS central science, 2017-05, Vol.3 (5), p.369-371

Schmid, Rochus

2017

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Frustrated flexibility in metal-organic frameworks

Nature communications, 2021-07, Vol.12 (1), p.4097-4097, Article 4097

2021

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

Advanced theory and simulations, 2019-11, Vol.2 (11), p.n/a

2019

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Surface Chemistry of Metal-Organic Frameworks at the Liquid-Solid Interface

Angewandte Chemie (International ed.), 2011-01, Vol.50 (1), p.176-199

International ed. in English, 2011

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Influence of Pore Dimension on the Host–Guest Interaction in Metal–Organic Frameworks

Journal of physical chemistry. C, 2016-12, Vol.120 (48), p.27319-27327

2016

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Retrofitting metal-organic frameworks

Nature communications, 2019-10, Vol.10 (1), p.4921-10, Article 4921

2019

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Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation

The journal of physical chemistry letters, 2014-09, Vol.5 (18), p.3206-3210

2014

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Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation

Nature communications, 2016-07, Vol.7 (1), p.12269-12269, Article 12269

2016

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Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites

Communications chemistry, 2023-10, Vol.6 (1), p.233-233, Article 233

2023

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Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics

Angewandte Chemie (International ed.), 2007-01, Vol.46 (3), p.463-466

2007

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Flexibility and Sorption Selectivity in Rigid Metal-Organic Frameworks: The Impact of Ether-Functionalised Linkers

Chemistry : a European journal, 2010-12, Vol.16 (48), p.14296-14306

2010

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A novel method to measure diffusion coefficients in porous metal-organic frameworks

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (28), p.892-897

2010

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Metal@MOF: Loading of Highly Porous Coordination Polymers Host Lattices by Metal Organic Chemical Vapor Deposition

Angewandte Chemie (International ed.), 2005-09, Vol.44 (38), p.6237-6241

2005

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Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

Journal of computational chemistry, 2007-05, Vol.28 (7), p.1169-1176

2007

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Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2716-2735

2020

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Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation

Journal of physical chemistry. C, 2008-09, Vol.112 (38), p.14980-14987

2008

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Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation

Microporous and mesoporous materials, 2009-10, Vol.125 (1), p.90-96

2009

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Tribenzotriquinacene Receptors for C60 Fullerene Rotors: Towards C3 Symmetrical Chiral Stators for Unidirectionally Operating Nanoratchets

Chemistry : a European journal, 2014-07, Vol.20 (29), p.9100-9110

2014

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Adsorption of Hydrocarbons in Metal–Organic Frameworks: A Force Field Benchmark on the Example of Benzene in Metal–Organic Framework 5

Journal of physical chemistry. C, 2012-07, Vol.116 (29), p.15369-15377

2012

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MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl

Journal of molecular liquids, 2022-08, Vol.359, p.119252, Article 119252

2022

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Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

ACS central science, 2019-08, Vol.5 (8), p.1440-1448

2019

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The Impact of Mesopores on the Mechanical Stability of HKUST-1: A Multiscale Investigation

European journal of inorganic chemistry, 2016-09, Vol.2016 (27), p.4517-4523

2016

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Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

Nanomaterials (Basel, Switzerland), 2022-06, Vol.12 (13), p.2142

2022

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Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol

Journal of molecular liquids, 2019-07, Vol.285, p.526-534

2019

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Computing chemical potentials of adsorbed or confined fluids

An Electric Field Induced Breath for Metal–Organic Frameworks

Frustrated flexibility in metal-organic frameworks

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

Surface Chemistry of Metal-Organic Frameworks at the Liquid-Solid Interface

Influence of Pore Dimension on the Host–Guest Interaction in Metal–Organic Frameworks

Retrofitting metal-organic frameworks

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation

Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation

Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites

Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics

Flexibility and Sorption Selectivity in Rigid Metal-Organic Frameworks: The Impact of Ether-Functionalised Linkers

A novel method to measure diffusion coefficients in porous metal-organic frameworks

Metal@MOF: Loading of Highly Porous Coordination Polymers Host Lattices by Metal Organic Chemical Vapor Deposition

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation

Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation

Tribenzotriquinacene Receptors for C60 Fullerene Rotors: Towards C3 Symmetrical Chiral Stators for Unidirectionally Operating Nanoratchets

Adsorption of Hydrocarbons in Metal–Organic Frameworks: A Force Field Benchmark on the Example of Benzene in Metal–Organic Framework 5

MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

The Impact of Mesopores on the Mechanical Stability of HKUST-1: A Multiscale Investigation

Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks

Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol

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