We seek to understand the effects that govern non-covalent interactions with aromatic systems through the application of computational quantum chemistry and to quantify the role of these non-covalent interactions in organocatalysis, organic electronic materials, and biological systems. To this end, we employ computational chemistry spanning the full gamut of techniques, ranging from high-accuracy ab initio methods [MP2, CCSD(T), etc] and density functional theory to classical molecular dynamics simulations. A hallmark of our work is the emphasis on building simple, predictive conceptual models.

Understanding Non-Covalent Interactions with Aromatic Rings

Non-covalent interactions with aromatic rings, and π-stacking interactions in particular, are ubiquitous in organic chemistry. We strive to provide a more complete understanding of the nature of these interactions and how substituent and heteroatoms can be used to tune the strength and geometry of these interactions.

Design of Organocatalysts

Organocatalysis is a rapidly growing area, and we are using modern computational tools to elucidate the origin of catalysis and stereoselectivity of a wide range of organocatalysts. Ultimately, we are using the insights gained through these computational studies to design improved organocatalysts.

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