Research

Integrating molecular metal oxides, computational chemistry, and biochemistry to advance catalysis, energy storage, and molecular devices — contributing to the UN Sustainable Development Goals on clean energy (SDG 7), innovation (SDG 9), and climate action (SDG 13)

The LVN-group designs and studies molecular metal oxides (polyoxometalates) and redox-active clusters, combining computation and experiment. Our research focuses on sustainable catalysis, molecular energy storage, and digital inverse design workflows to accelerate discovery. Our vision is to create new molecular materials while training scientists to think across theory and practice.

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Research Pillars

1. Molecular Metal Oxides & Clusters
Polyoxometalates (or molecular metal oxides) and related redox-active systems as model platforms for catalysis, molecular electronics, and memory devices.

2. Sustainable Catalysis & Energy
Mechanistic insight and materials design for nitrogen fixation and for catalytic upcycling of lignin into high-value chemicals, such as vanillin.

3. Digital Inverse Design
Data-driven chemistry: combining computational chemistry data (Density Functional Theory, DFT) with Bayesian inference and establishing a reliable computational-experimental workflow to accelerate discovery

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Horizon 2030

By 2030, the LVN-group will establish a fully integrated digital-experimental workflow that connects first-principles prediction with laboratory validation. This pipeline will enable the creation of functional molecular oxides and clusters for applications such as N₂ fixation and molecular memory devices, positioning the group at the forefront of data-driven molecular inorganic chemistry.