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RESEARCH UNITS

Materials Simulation & Theory

Theoretical and computational materials science connecting electronic structure, soft matter, biological materials and nanoscale interfaces.

Research Groups
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LEEM Website
SoftMatterTheory Website

Theory and simulation for advanced materials understanding

The Materials Simulation & Theory Research Unit brings together theoretical and computational approaches to understand materials from the electronic and atomistic scale to soft matter and biological systems.

The unit is formed by two research groups: the Laboratory of Electronic Structure of Materials (LEEM) and the Soft Matter Theory group. Both groups share a theoretical perspective, while addressing complementary materials challenges.

LEEM focuses on phenomena in inorganic materials, including oxides and magnetic materials. Soft Matter Theory investigates biological materials and interactions between materials, surfaces, interfaces and nanoparticles.

Scientific focus

The unit provides theoretical insight into materials behaviour, linking models, simulations and physical interpretation across multiple length scales.

Electronic structure

Theoretical approaches to understand electronic properties, oxides, magnetic materials and functional inorganic systems.

Soft matter theory

Modelling of deformable materials, polymers, biological materials, hydrogels and self-assembled structures.

Surfaces and interfaces

Simulation of interactions between materials, surfaces, interfaces, nanoparticles and biomolecular systems.

Multiscale modelling

Computational strategies connecting atomistic, mesoscale and materials-level behaviour.

Research groups

Materials Simulation & Theory is structured around two complementary research groups connecting electronic structure and soft matter theory.

Theoretical methods and materials systems

The unit supports ICMAB’s advanced materials research ecosystem by providing theoretical frameworks, computational modelling and interpretation of complex materials phenomena.

Its work complements experimental research by clarifying structure–property relationships, predicting materials behaviour and helping guide future materials design.

Visit LEEM
Visit SoftMatterTheory

Inorganic materials

Oxides, magnetic materials and functional inorganic systems studied through electronic structure theory.

Biological and soft materials

Theoretical study of polymers, biomolecules, hydrogels, nanoparticles and soft matter assemblies.

Nanoscale interactions

Modelling of interactions between materials, surfaces, interfaces and nanostructures.

Materials interpretation

Simulation-based insight to connect experimental observations with physical mechanisms.

People

Dynamic people sections preserved from the original YOOtheme layout, including the Head of Department and permanent researchers associated with the unit.

Head of Department

Permanent Researchers

Connected to the ICMAB research ecosystem

The Materials Simulation & Theory unit strengthens ICMAB’s capacity to combine modelling, experimentation and materials design across research lines and groups.

Research Units

Scientific structure
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Research Groups

Research ecosystem
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Scientific & Technical Services

Infrastructure
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