POSTERS SESSION, section I: Catalysis and adsorption in MOFs


dr. Matthew Addicoat | Explicit Treatment of Hydrogen Bonds in the Universal Force Field: Validation and Application for Metal-Organic Frameworks | 024

Çiğdem Altıntaş | Predicting CO2/CH4 Separation Performance of MOF Membranes and MOF/Polymer Mixed Matrix Membranes | 025

Marta Aragones-Anglada | High-Throughput, Multi-Level Screening Process for Adsorbed Natural Gas | 026

Gökay Avcı | High-Throughput Computational Screening of MOF Adsorbents and Membranes for H2 Purification | 027


dr. Rocio Bueno-Perez | Identification of Enantioselective Materials through High-Throughput Screening | 028


Chiara Caratelli | Dynamic Creation of Active Sites on UiO-66 by Interaction with Protic Solvents | 029

Joeluis Cerutti Torres | Hydrogen Adsorption in MOF-5: Quantum Liquid-DFT Calculations | 030


Hilal Dağlar | Screening of MOFs for Membrane-Based CO2/N2/H2O Separations | 031


Yan-Zhong Fan | Computational Exploration of the Adsorption of Fluorocarbons in an Iso-Reticular Series of Ni-MOFs | 032


Ruben Goeminne | Modeling Gas Adsorption in Flexible Metal-Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes | 033


dr. Julianna Hajek | How the Connectivity of Stable Zr-Based MOFs Affect the Metal Coordination and the Nature of the Active Sites | 034


Mike Kallo | Computational Evaluation of Copper-Based Metal-Organic Nanosheets for Light Gas Separations | 035

prof. dr. Seda Keskin | Predicting CO2 Separation Performances of MOFs using Molecular Simulations | 036


dr. Ivan Iordanov | Improving Non-Polar Gas Adsorption in MOFs | 037


Julian Keupp | Guest Adsorption in Metal Organic Frameworks with Intrinsic Flexibility | 038-1

Julian Keupp | MOF+: A User-Driven Database for Modular Crystalline Materials | 038-2


prof. dr. Karen Leus | Investigation of the Doping Effect in Bimetallic Metal-Organic Frameworks to Tune Their Structural Flexibility | 039


Aurelia Li | The Development of a CSD Subset: A Collection of Metal-Organic Frameworks for Past, Present and Future | 040

Alexandra Loosen | Zr(IV) Metal-Organic Frameworks as a Novel Class of Artificial Proteases | 041


Antonio Lorenzo Mariano | Computational Study of Spin Crossover MOFs for Carbon Capture | 042


dr. Sadanandam Namsani | Electric Field Induced Rotation of Halogenated Organic Linkers in Isoreticular Metal-Organic Frameworks for Nanofluidic Application | 043


Daniele Ongari | Using AiiDA for Gas Adsorption in Nanoporous Materials: Open-Source, Reproducibility and Automation | 044

dr. Manuel A. Ortuño | Selective Ethylene Dimerization under Intrapore Condensation Regime with Defect-Engineered Ru-HKUST-1 Catalysts | 045


Malte Schäfer | Introduction of Highly Selective Sorption Sites to Metal-Organic Frameworks for Sensing Application | 046

prof. dr. Guangcun Shan | Self-Assembly of 2D Metal-Organic Framework/Graphene Oxide Membranes as Highly Efficient Adsorbents for the Removal of Cs+ from Aqueous Solutions | 047

Kaido Sillar | Ab Initio Prediction of Gas Mixture Co-Adsorption Isotherms. The Effect of Lateral Interactions | 048

dr. Olga Syzgantseva | Metal Substitution as a Method for Modification of Metal-Organic Framework Properties: A Theoretical Background | 049


Marvin Treger | Modelling of Graphene-Like Metal-Organic Frameworks | 050


dr. Sadiye Velioglu | In-Silico Elucidation of H2/CH4 Mixture Permeation through MOF Membranes via Non-Equilibrium Molecular Dynamics | 051


dr. Mohammad Wahiduzzaman | Computational Guided Design and Discovery of MOFs Targeting Proton Conduction Applications | 052


Kai Yu | Effect of Nano-Confinement on Gas Hydrate Formation: Nucleation and Growth of Artificial Gas Hydrates | 053


dr. Pezhman Zarabadi-Poor | Identifying the Promising MOF-Based Mixed Matrix Membranes and Optimal Separation Condition for Helium Production from Natural Gas: A High-Throughput Computational Study | 054

Hengli Zhao | Computational Exploration of the Performances of Mechanically Constrained MOFs for Gas Separation | 055