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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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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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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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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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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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Model Study of Thermoresponsive Behavior of Metal–Organic Frameworks Modulated by Linker Functionalization

Journal of physical chemistry. C, 2016-03, Vol.120 (12), p.6835-6841

2016

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First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

Journal of physical chemistry. C, 2010-09, Vol.114 (34), p.14402-14409

2010

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Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach

Journal of physical chemistry. C, 2017-10, Vol.121 (39), p.21491-21496

2017

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Exploring Network Topologies of Copper Paddle Wheel Based Metal–Organic Frameworks with a First-Principles Derived Force Field

Journal of physical chemistry. C, 2011-08, Vol.115 (31), p.15133-15139

2011

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Prediction of Structure and Properties of Boron-Based Covalent Organic Frameworks by a First-Principles Derived Force Field

Journal of physical chemistry. C, 2012-02, Vol.116 (7), p.4921-4929

2012

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Assessing negative thermal expansion in mesoporous metal-organic frameworks by molecular simulation

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (41), p.2419-2426

2019

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Atomistic theoretical models for nanoporous hybrid materials

Microporous and mesoporous materials, 2010-04, Vol.129 (3), p.304-318

2010

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Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl

Journal of physical chemistry. C, 2021-06, Vol.125 (23), p.12837-12847

2021

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Computational Structure Prediction of (4,4)-Connected Copper Paddle-wheel-based MOFs: Influence of Ligand Functionalization on the Topological Preference

Crystal growth & design, 2018-05, Vol.18 (5), p.2699-2706

2018

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Almost Enclosed Buckyball Joints: Synthesis, Complex Formation, and Computational Simulations of Pentypticene-Extended Tribenzotriquinacene

Chemphyschem, 2014-12, Vol.15 (17), p.3855-3863

2014

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Orbital directing effects in copper and zinc based paddle-wheel metal organic frameworks: the origin of flexibility

Journal of materials chemistry, 2012-01, Vol.22 (20), p.10249-10254

2012

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CO Adsorption on a Mixed-Valence Ruthenium Metal–Organic Framework Studied by UHV-FTIR Spectroscopy and DFT Calculations

Journal of physical chemistry. C, 2013-03, Vol.117 (11), p.5658-5666

2013

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Theoretical determination of accurate rate constants: Application to the decomposition of a single-molecule precursor

Surface & coatings technology, 2007-09, Vol.201 (22), p.8818-8824

2007

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Loading of porous metal–organic open frameworks with organometallic CVD precursors: inclusion compounds of the type [L n M] a @MOF-5

Journal of materials chemistry, 2006, Vol.16 (25), p.2464-2472

2006

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Loading of porous metal-organic open frameworks with organometallic CVD precursors : inclusion compounds of the type [LnM]a@MOF-5

Journal of materials chemistry, 2006-06, Vol.16 (25), p.2464-2472

2006

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Theoretical Investigation of the Gas-Phase Decomposition of Ga(N3)2Et as a Model for a Single-Molecule GaN Precursor

Chemical vapor deposition, 2003-10, Vol.9 (5), p.272-278

2003

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A Multiscale Simulation Approach for the MOCVD of GaN Using a Single-Molecule Precursor in a Vertical Stagnation Flow Reactor

Chemical vapor deposition, 2005-07, Vol.11 (6-7), p.306-316

2005

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

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

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

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

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

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

Model Study of Thermoresponsive Behavior of Metal–Organic Frameworks Modulated by Linker Functionalization

First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach

Exploring Network Topologies of Copper Paddle Wheel Based Metal–Organic Frameworks with a First-Principles Derived Force Field

Prediction of Structure and Properties of Boron-Based Covalent Organic Frameworks by a First-Principles Derived Force Field

Assessing negative thermal expansion in mesoporous metal-organic frameworks by molecular simulation

Atomistic theoretical models for nanoporous hybrid materials

Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl

Computational Structure Prediction of (4,4)-Connected Copper Paddle-wheel-based MOFs: Influence of Ligand Functionalization on the Topological Preference

Almost Enclosed Buckyball Joints: Synthesis, Complex Formation, and Computational Simulations of Pentypticene-Extended Tribenzotriquinacene

Orbital directing effects in copper and zinc based paddle-wheel metal organic frameworks: the origin of flexibility

CO Adsorption on a Mixed-Valence Ruthenium Metal–Organic Framework Studied by UHV-FTIR Spectroscopy and DFT Calculations

Theoretical determination of accurate rate constants: Application to the decomposition of a single-molecule precursor

Loading of porous metal–organic open frameworks with organometallic CVD precursors: inclusion compounds of the type [L n M] a @MOF-5

Loading of porous metal-organic open frameworks with organometallic CVD precursors : inclusion compounds of the type [LnM]a@MOF-5

Theoretical Investigation of the Gas-Phase Decomposition of Ga(N3)2Et as a Model for a Single-Molecule GaN Precursor

A Multiscale Simulation Approach for the MOCVD of GaN Using a Single-Molecule Precursor in a Vertical Stagnation Flow Reactor

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