MOFSIM2019
 

POSTERS SESSION, section I: Catalysis and adsorption in MOFs

A

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

B

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

C

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

D

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

F

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

G

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

H

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

K

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

I

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

J

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

K

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

L

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

M

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

N

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

O

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

S

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

T

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

V

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

W

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

Y

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

Z

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

 
 

POSTERS SESSION, section II: Electronic properties and derived functions of MOFs

A

dr. Neyvis Almora-Barrios | Guest-Modulation of Chemiresistive Behaviour in 2D Metal-Organic Framework | 056

B

Marco Ballabio | Unraveling the Nature of Charge Transport in MOFs by THz Spectroscopy | 057

Kamal Batra | Predictive Power of DFT Functionals on Spectroscopic Properties of Porphyrin Derivatives for Design and Applications of Metal Organic Frameworks | 058

C

dr. Joaquin Calbo Roig | Electronic Properties of MUV-2: A TTF-Based Hierarchical Hybrid Organic-Inorganic Crystal Structure with Mesoporous and Microporous Channels | 059

D

Arthur De Vos | Insight in Heterogeneous Photocatalysis by Anchoring a Photoactive Ru-Complex on a Covalent Triazine Framework | 060

Lorenzo Donà | Application of Cost-Effective Ab Initio Composite Methods as Applied to the Study of Metal-Organic Frameworks | 061

G

Matthias Golomb | Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity | 062

Adrian Gonzalez-Nelson | Rotational Energy Barriers of Polar Linkers in MIL-53 | 063

H

Khaled Hassanein | Coordination Polymers Based on Copper(I) Thiolates: Synthesis, Characterization and Applications | 064

K

Aseem Rajan Kshirsagar | First-Principles Investigation of Functionalized Photo-Responsive MOFs for Energy Efficient Carbon Capture | 065

L

Chen Lei | Computational Attempts to Approach Magnetism in Metal Organic Frameworks (MOFs) | 066

dr. Kurt Lejaeghere | Designing Temperature-Responsive Flexible Metal-Organic Frameworks by Tuning the Balance between Dispersion and Entropy | 067

Hung-Hsuan Lin | Fragment-Based Restricted-Active-Space Configuration Interaction Embedded in the Periodic Hartree-Fock Calculation | 068

M

Patrick Melix | A Combined DFT – LFMM Study of the Flexibility in DUT-8(Ni) | 069

Srinidhi Mula | Piezoelectricity of MOFs: The Case of ZIFs | 070

V

dr. Nina Vankova | Water-Induced Defects in HKUST-1 SURMOF | 071

 
 

POSTER SESSION, section III: Mechanical, thermal, and chemical stability of MOFs

B

Sander Borgmans | Elucidating the Dynamics of the Intricate Stacking Behaviour in 2D Covalent Organic Frameworks at Finite Temperatures | 072

D

Karen Dedecker | Systematically Identifying the Collective Variables Describing Phase Transformations in Flexible Materials | 073

Juul De Vos | Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks | 074

E

Jack D. Evans | Exploring the Thermodynamic Criteria for Responsive Adsorption Processes | 075

H

Alexander Hoffman | Understanding the Breathing Behaviour of the Flexible Metal-Organic Framework MIL-53(Al) Using Computational Vibrational Spectroscopy | 076

L

Anusha Lalitha | Interfacial Study of Metal-Organic Frameworks/Graphene Oxide Composite at Atomic Scale | 077

Aran Lamaire | Structural Organisation of Confined Water in Zirconium-Based Metal-Organic Frameworks | 078

M

Annika Möslein | Mechanical Properties of UiO-66-Type MOF Single-Crystals by Atomic Force Microscopy Nanoindentation | 079

P

dr. Petko Petkov | Conformational Isomerism Controls Collective Flexibility in Metal-Organic Framework DUT-8(Ni) | 080

R

dr. A. Rabdel Ruiz-Salvador | Flexibility of Interpenetrated Metal-Organic Frameworks | 081

S

Carla Soares | Computational Tools for Understanding the Stability of MOFs Under Humidity | 082

W

Jelle Wieme | Nuclear Quantum Effects in Metal-Organic Frameworks | 083

Z

dr. Bin Zheng | Pressure-Induced Structural Behavior of Guest@Flexible MIL-53(Cr) | 084

 
 

POSTER SESSION, section 4: Frontiers of MOF simulations towards longer length and time scales

A

Roberto Amabile | Supercolors. Perspective of Two-Step Supercell Net Coloring in Framework Structure Prediction | 085

C

Maarten Cools-Ceuppens | Comparing Different Machine Learning Force Fields: A Case Study of Aluminium | 086

D

Johannnes P. Dürholt | Recent Advances in Force Field Generation for Accurate Multiscale Modeling | 087

E

Turan Erkal | Modelling Enantiomer Separation in Chiral Metal Organic Frameworks | 088

F

Douglas Franz | MCMD (Monte Carlo/Molecular Dynamics): Software for Simulation of Flexible Porous Materials Using Next-Generation Force-Fields | 089

O

Aydin Ozcan | Modelling “Misfits”: Simulating Gas Transport across MOF Interfaces Assembled with Free Energy Calculations | 090

P

Giovanni Pireddu | Spatial Coarse-Graining of Adsorption Phenomena: The Interacting Pair Approximation | 091

dr. Yohanes Pramudya | High-Throughput Screening of Metal Organic Frameworks for Gas Separation | 092

R

dr. Sven Rogge | Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals | 093

T

Benjamin Tam | Direct Simulation of Water Intrusion in ZIF-8 | 094

V

prof. dr. Titus van Erp | Rare Event Simulations to Study Pathways of Metal-Organic Framework Nucleation | 095