Computational and Modeling

Computational chemistry research at UB addresses questions such as:

• How do electronic structures determine the properties of molecules, clusters and materials?
• How do bioinorganic and catalytic reaction mechanisms proceed at the atomic level?
• How can theory predict the structure and stability of novel materials?
• How do molecular and extended systems respond to external fields and stimuli?
• How can spectroscopic properties such as optical activity and magnetic resonance be accurately calculated?

These questions connect fundamental theory to experimental observation and application.

Computational chemistry research applies advanced theoretical models and high performance computing to investigate chemical structures, reactions and properties. Researchers use quantum chemistry, molecular dynamics and band structure calculations to investigate molecular behavior, reaction pathways and material properties.

New computational methods are developed to predict structures, model reactions and calculate response properties. Research is supported by UB’s state-of-the-art Center for Computational Research (CCR), which provides the high performance computing resources needed for large-scale simulations.

Computational chemistry research at UB commonly includes:

• Quantum chemical modeling of molecular systems
• Molecular dynamics simulations of chemical processes
• Bioinorganic and catalytic reaction mechanisms
• Electronic structure of clusters, nanomaterials and extended systems
• Prediction of spectroscopic properties including optical activity and magnetic resonance
• Method development for materials and molecular prediction

Together, these areas support discovery across chemistry, biology and materials science.