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High-throughput computational screening of metal-organic frameworks

Chemical Society reviews, 2014-08, Vol.43 (16), p.5735-5749

2014

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Transfer Learning Study of Gas Adsorption in Metal–Organic Frameworks

ACS applied materials & interfaces, 2020-07, Vol.12 (30), p.34041-34048

2020

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Water adsorption in UiO-66: the importance of defects

Chemical communications (Cambridge, England), 2014-01, Vol.50 (77), p.11329-11331

2014

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Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4631-4640

2023

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A facile synthesis of UiO-66, UiO-67 and their derivatives

Chemical communications (Cambridge, England), 2013-10, Vol.49 (82), p.9449-9451

2013

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Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Crystal growth & design, 2017-11, Vol.17 (11), p.5801-5810

2017

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Absorption of Carbon Dioxide in Two Binary Mixtures of Ionic Liquids

Industrial & engineering chemistry research, 2013-05, Vol.52 (17), p.5975-5984

2013

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Atomistic simulation of soft porous coordination polymers

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074901-074901

2023

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Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

Molecular simulation, 2021-07, Vol.47 (10-11), p.857-877

2021

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Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9318-9328

2023

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Sigma profiles in deep learning: towards a universal molecular descriptor

Chemical communications (Cambridge, England), 2022-05, Vol.58 (37), p.5630-5633

2022

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Semi-empirical Haken–Strobl model for molecular spin qubits

New journal of physics, 2023-09, Vol.25 (9), p.93031

2023

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Machine Learning Identification of Organic Compounds Using Visible Light

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (10), p.2407-2414

2023

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Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis

Chemical science (Cambridge), 2015-01, Vol.6 (1), p.384-389

2015

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Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1‑Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

The journal of physical chemistry. B, 2023-05, Vol.127 (20), p.4623-4632

2023

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High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

Journal of physical chemistry. C, 2014-03, Vol.118 (10), p.5383-5389

2014

Volltextzugriff (PDF)

SSAGES: Software Suite for Advanced General Ensemble Simulations

The Journal of chemical physics, 2018-01, Vol.148 (4), p.044104-044104

2018

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The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Molecular simulation, 2019, Vol.45 (14-15), p.1082-1121

2019

Volltextzugriff (PDF)

Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction

AIChE journal, 2023-08, Vol.69 (8), p.n/a

2023

Volltextzugriff (PDF)

Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal–Organic Frameworks

Journal of physical chemistry. C, 2023-06, Vol.127 (23), p.10987-10996

2023

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Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

The Journal of chemical physics, 2024-07, Vol.161 (1)

2024

Volltextzugriff (PDF)

Engineering entangled photon pairs with metal-organic frameworks

Chemical science (Cambridge), 2021-01, Vol.12 (1), p.3475-3482

2021

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Free energy of metal-organic framework self-assembly

The Journal of chemical physics, 2019-03, Vol.150 (10), p.104502-104502

2019

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Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

ACS applied materials & interfaces, 2018-03, Vol.10 (12), p.10043-10052

2018

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The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (18), p.9218-9224

2019

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High-throughput computational screening of metal-organic frameworks

Transfer Learning Study of Gas Adsorption in Metal–Organic Frameworks

Water adsorption in UiO-66: the importance of defects

Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength

A facile synthesis of UiO-66, UiO-67 and their derivatives

Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Absorption of Carbon Dioxide in Two Binary Mixtures of Ionic Liquids

Atomistic simulation of soft porous coordination polymers

Machine learning and descriptor selection for the computational discovery of metal-organic frameworks

Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction

Sigma profiles in deep learning: towards a universal molecular descriptor

Semi-empirical Haken–Strobl model for molecular spin qubits

Machine Learning Identification of Organic Compounds Using Visible Light

Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis

Molecular Dynamics Simulation of the Influence of External Electric Fields on the Glass Transition Temperature of the Ionic Liquid 1‑Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

SSAGES: Software Suite for Advanced General Ensemble Simulations

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction

Understanding the Correlation Between Structure and Entangled Photon Pair Properties with Metal–Organic Frameworks

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

Engineering entangled photon pairs with metal-organic frameworks

Free energy of metal-organic framework self-assembly

Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

The effect of co-adsorbed solvent molecules on H 2 binding to metal alkoxides

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