RESEARCH
Exploring Chemistry
Exploring Chemistry
Discover the research topics that drive TheoCheM's advances in theoretical and computational chemistry.
Chemical Bonding
One of the core interests of the group is the development of modern chemical bonding theory and models that reveal the causal relationships between electronic structure, molecular geometry, and stability. We create theoretical frameworks and their physical interpretation within the well-established molecular orbital theory.
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Chemical Bonding
One of the core interests of the group is the development of modern chemical bonding theory and models that reveal the causal relationships between electronic structure, molecular geometry, and stability. We create theoretical frameworks and their physical interpretation within the well-established molecular orbital theory.
See publications
Chemical Bonding
One of the core interests of the group is the development of modern chemical bonding theory and models that reveal the causal relationships between electronic structure, molecular geometry, and stability. We create theoretical frameworks and their physical interpretation within the well-established molecular orbital theory.
See publications
Chemical Models, Methods, & Theories
Understanding chemistry requires more than accurate computations; it requires meaningful interpretation. We develop models and theories that translate quantum-chemical data into chemical insight, enabling the rationalization of trends in bonding, reactivity, catalysis, and molecular properties.
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Chemical Models, Methods, & Theories
Understanding chemistry requires more than accurate computations; it requires meaningful interpretation. We develop models and theories that translate quantum-chemical data into chemical insight, enabling the rationalization of trends in bonding, reactivity, catalysis, and molecular properties.
See publications
Chemical Models, Methods, & Theories
Understanding chemistry requires more than accurate computations; it requires meaningful interpretation. We develop models and theories that translate quantum-chemical data into chemical insight, enabling the rationalization of trends in bonding, reactivity, catalysis, and molecular properties.
See publications
Reactivity and Catalysis
Why is a reaction barrier high or low? Answering this question is central to understanding chemical reactivity and catalysis. We develop and apply theoretical models that uncover reaction mechanisms, reveal the factors governing activation barriers, and provide a foundation for the rational design of catalysts and chemical processes.
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Reactivity and Catalysis
Why is a reaction barrier high or low? Answering this question is central to understanding chemical reactivity and catalysis. We develop and apply theoretical models that uncover reaction mechanisms, reveal the factors governing activation barriers, and provide a foundation for the rational design of catalysts and chemical processes.
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Reactivity and Catalysis
Why is a reaction barrier high or low? Answering this question is central to understanding chemical reactivity and catalysis. We develop and apply theoretical models that uncover reaction mechanisms, reveal the factors governing activation barriers, and provide a foundation for the rational design of catalysts and chemical processes.
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Smart AI
Can artificial intelligence reveal the principles behind chemical reactivity? We develop interpretable AI models that combine machine learning with chemical theory to predict reactivity and reaction barriers. By using physically meaningful descriptors our models provide both accurate predictions and chemical insight.
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Smart AI
Can artificial intelligence reveal the principles behind chemical reactivity? We develop interpretable AI models that combine machine learning with chemical theory to predict reactivity and reaction barriers. By using physically meaningful descriptors our models provide both accurate predictions and chemical insight.
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Smart AI
Can artificial intelligence reveal the principles behind chemical reactivity? We develop interpretable AI models that combine machine learning with chemical theory to predict reactivity and reaction barriers. By using physically meaningful descriptors our models provide both accurate predictions and chemical insight.
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Software Development
One of the interests of the TheoCheM group is the development of software that advances theoretical and computational chemistry. We contribute to quantum-chemistry platforms and create specialized tools that implement novel methodologies, facilitate large-scale analyses, and provide deeper insight into molecular structure, bonding, and reactivity.
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Software Development
One of the interests of the TheoCheM group is the development of software that advances theoretical and computational chemistry. We contribute to quantum-chemistry platforms and create specialized tools that implement novel methodologies, facilitate large-scale analyses, and provide deeper insight into molecular structure, bonding, and reactivity.
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Software Development
One of the interests of the TheoCheM group is the development of software that advances theoretical and computational chemistry. We contribute to quantum-chemistry platforms and create specialized tools that implement novel methodologies, facilitate large-scale analyses, and provide deeper insight into molecular structure, bonding, and reactivity.
See publications
Supramolecular Chemistry
Why do molecules recognize and bind each other? Answering this question lies at the heart of supramolecular chemistry. We investigate the intermolecular interactions that govern molecular recognition, self-assembly, and host–guest binding, revealing the physical principles that control the stability and function of complex molecular systems.
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Supramolecular Chemistry
Why do molecules recognize and bind each other? Answering this question lies at the heart of supramolecular chemistry. We investigate the intermolecular interactions that govern molecular recognition, self-assembly, and host–guest binding, revealing the physical principles that control the stability and function of complex molecular systems.
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Supramolecular Chemistry
Why do molecules recognize and bind each other? Answering this question lies at the heart of supramolecular chemistry. We investigate the intermolecular interactions that govern molecular recognition, self-assembly, and host–guest binding, revealing the physical principles that control the stability and function of complex molecular systems.
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Surface Chemistry
How do surfaces control chemical reactivity? We investigate the interactions between atoms, molecules, and surfaces that govern catalytic activity and material performance. Through quantum-chemical modeling, we uncover the factors underlying adsorption, surface reactivity, and metal–support interactions, providing insights for the design of advanced catalysts and functional materials.
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Surface Chemistry
How do surfaces control chemical reactivity? We investigate the interactions between atoms, molecules, and surfaces that govern catalytic activity and material performance. Through quantum-chemical modeling, we uncover the factors underlying adsorption, surface reactivity, and metal–support interactions, providing insights for the design of advanced catalysts and functional materials.
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Surface Chemistry
How do surfaces control chemical reactivity? We investigate the interactions between atoms, molecules, and surfaces that govern catalytic activity and material performance. Through quantum-chemical modeling, we uncover the factors underlying adsorption, surface reactivity, and metal–support interactions, providing insights for the design of advanced catalysts and functional materials.
See publications