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

First principle chemical kinetics in nanoporous materials

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

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

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

Porous Networks for Gas Sensing

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

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

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

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

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

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

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

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.

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

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

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

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

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

Computational investigation of nanomaterials for renewable energy applications

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

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

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

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

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

Teaching Replacement ikv ERC

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

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

DEFect NETwork materials science and engineering

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

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

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

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

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

Development of force fields to design tailor made organosilica materials

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

Design of green technologies with molecular modeling

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

Functional Supramolecular Systems

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

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

Safe Exploitation Related CHemistry for HLM reactors

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

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

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

Modeling chemical reactions in Metal organic frameworks

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

Guided design of functional oligonucleotides and oligopeptides for biomolecular crosslinking

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

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

First principle chemical kinetics in nanoporous materials (KINPOR)

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

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

Expansion computational capacity (IBM p575 system based on Power6 Processor

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

Ordered Liquid Phases

Rational design of microporous catalysts using molecular modelling

First principle chemical kinteics: From isolated molecules to supramolecular systems

Modellering elementary reactions contributing to the formation of conjugated polymers

Ab initio study on the reactivity of supramolecular structures in zeolites

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

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.

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

POXylation as next generation PEGylation

Modeling of diffusion and reaction kinetics in nanoporous materials.

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

In Silico Materials Design and experimental validation for novel optical coatings

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

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

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.

First principle chemical kinteics: From isolated molecules to supramolecular systems

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