Strain to stabilize metal halide PERovSkites: an Integrated effort from fundamentalS to opto-electronic applicaTions (PERsist).

First principle chemical kinetics in nanoporous materials

3D strain fields for functional 4D material design: A unifying computational protocol to tune the phase stability of strain-engineered nanostructured materials

Ab initio investigation on the activity and selectivity of single active sites in nanoporous materials

Ab initio study on the reactivity of supramolecular structures in zeolites

Ab intio screening of suitable tungsten alloys as first wall material in nuclear fusion reactors

Advanced Molecular Dynamics simulations for a full characterization of mechanical properties of metal-organic frameworks

Advanced molecular dynamics simulations to accurately simulate thermal properties of metal-organic frameworks

ARCLATH II - Moonshot: Artificial clathrates for safe storage, transport and delivery of hydrogen II

BOF staff support in the framework of an ERC-Grant

BOF-ZAP professorship in molecular modeling

Bridging the gap between density functional theory and quantum tensor networks to accurately model strongly correlated nanostructured materials

Chemically-accurate reaction rates for complex, heterogeneous catalytic systems

Chemical reactivity from an ab initio molecular dynamics and Density Functional Theory perspective: Methodological aspects and applications in organic, inorganic and biochemistry

Combined experimental and computational study of electronically modulated metal-organic Frameworks (MOF) catalysts

Computational investigation of nanomaterials for renewable energy applications

DEFect NETwork materials science and engineering

Design of green technologies with molecular modeling

Development of a generic methodology for the derivation of transferable force fields for metal organic frameworks

Development of a micromechanical model to study the effect of spatial disorder on the structural and mechanical behaviour of metal-organic frameworks.

Development of force fields to design tailor made organosilica materials

Development of thermodynamic models to describe stimuli-responsive behavior of soft porous crystals induced by a single trigger or by a combination of multiple correlated stimuli

Direction- and temperature-dependent properties of disordered crystals from first principles

Electronic properties of Covalent Organic Frameworks from advanced first-principles simulations

Elucidating the role of 1-dimensional metal-oxide chains in the physical and chemical properties of porous metal-organic frameworks by means of density functional theory calculations

Expansion computational capacity (IBM p575 system based on Power6 Processor

Exploring strategies to tune the selectivity of the CO2-to-chemicals conversion on zeolite catalysts by molecular simulations

Exploring the intrinsic dynamics of rigid Zr-based metal-organic frameworks as a potential route towards complex catalytic transformations including redox chemistry

First principle chemical kinetics in nanoporous materials (KINPOR)

First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials

Force field development for host-guest interactions and framework dynamics of nanoporous materials

Functional Supramolecular Systems

Guided design of functional oligonucleotides and oligopeptides for biomolecular crosslinking

High-throughput identification and synthesis of stable and crystalline covalent organic frameworks for carbon capture

I-III-VI 2 semiconductor nanocrystals, of a fundamental understanding of the hot injection material for synthesis of a new family of colloidal quantum dots

Increasing the catalutic activity of metal-organic frameworks vy tailor-made modifications

Influence of nuclear quantum effects on the static and dynamic properties of protic molecules in nanoporous materials

Model based synthesis of a new generation metal organic frameworks (MOFs) for catalytic applications

Model based synthesis of Covalent Organic Frameworks (COFs) for heterogeneous catalysis in flow.

Modeling chemical reactions in Metal organic frameworks

Modeling functional nanomaterials for sustainable chemistry, nanosensing and clean energy

Modellering elementary reactions contributing to the formation of conjugated polymers

Molecular design of zeolite catalysts: new ways for selective light olefin production from long-chain hydrocarbons.

Molecular insight into the conversion of biomass-derived carbohydrates into platform chemicals catalyzed by Brønsted and Lewis acid zeolites

Moonrise: Hybrid membrane/sorption technology for more efficient C2 and C3 separations

Multi-scale modeling of nano-porous materials for the petrochemical industry.

Ordered Liquid Phases

Porous Networks for Gas Sensing

Rational design of microporous catalysts using molecular modelling

Reaching quantum accuracy at the mesoscale in spatially disordered metal-organic frameworks by developing transferable interaction potentials based on active machine learning

Reaction Mechanism of Methanol Conversion in Zeolite by Integrated Diffusion/Reaction Kinetics Model

Realistic molecular simulations of diffusion and reactivity in hierarchical zeolite catalysts

Role of solvent effects on the propagation kinetics in free radical polymerization reations

Safe Exploitation Related CHemistry for HLM reactors

Selectivity tuning in the alcohol to hydrocarbons conversion by molecular engineering of active sites

Simulation of electronic excitation and emission spectra using advanced molecular dynamics combined with TDDFT.

Static and dynamic ab initio modeling of elementary reactions leading to coke formation.

The effect of dye-polymer interactions on the halochromic properties of azo dyes via a combined experimental and theoretical approach

Theoretical study on the mechanism of formation of silicate oligomers and larger subunits

Theoretical study on the mechanism of formation of silicate oligomers and larger subunits

Towards accurate structure-property relationships in metal-organic frameworks based on advanced multiscale simulations of spatially disordered finite crystals

Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.

Towards systematic methodologies based on enhanced sampling molecular dynamics simulations to construct free energy profiles of complex phase transformations in nanoporous materials

Unraveling phase transformations of metal-halide perovskites for stable opto-electronic devices

Unravelling energetic and mechanical properties of framework materials by means of advanced electronic-structure methods

Zeolite-induced shape-selectivity for waste-free, highly regioselective catalytic arylation or alkenylation of aromatic C-H bonds

Ab-initio modeling of free-radical irradiated defects in molecular crystals: determination of EPR-related quantities and characterization of the radiation chemistry.

Accurate models to predict the kinetics of chemical reactions that occur in extended molecular systems.

Accurate theoretical models for the prediction of magnetic resonance spectroscopic parameters in extended molecular systems

A combined molecular dynamics – experimental investigation of oxidic slag structure and its properties

DEFMOD: DEFect-engineering and machine learning MODeling of UiO-66 and its catalytic properties.

In Silico Materials Design and experimental validation for novel optical coatings

Model-based synthesis of new zeolite materials via aggregation of precursors and nanoparticles

Modeling of diffusion and reaction kinetics in nanoporous materials.

Non-radiative transitions in luminescent materials: from energy surfaces to dynamics

Phosphonylation of azaheterocycles and azadienes: synthesis, regioselectivity and ab initio support.

POXylation as next generation PEGylation

Accurate models to predict the kinetics of chemical reactions that occur in extended molecular systems.

BOF-ZAP professorship in molecular modeling