Theoretical chemistry is the examination of the structural and dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium statistical mechanics and dynamics. Molecular orbital calculations applied to organic and inorganic molecules, solids and surfaces have illuminated profound connections between inorganic and organic chemistry and solid-state physics. 

Statistical mechanical studies of phase transitions, critical phenomena, and interfaces are yielding a fundamental understanding of porous media, microemulsions and polymer solutions. Investigations of energy flow in vibrationally excited molecules contribute to a microscopic understanding of chemical reactivity. Important advances have been made in predicting the structure and dynamics of biomolecules, simulating and interpreting spectroscopic lineshapes, assessing traditional models of chemical kinetics and predicting chemical reactivity by ab initio methods.

Related people

Image of Nandini Ananth
Nandini Ananth

Associate Professor

Image of Robert A. DiStasio Jr.
Robert A. DiStasio Jr.

Associate Professor

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Roald Hoffmann

Frank H. T. Rhodes Professor, Emeritus

Image of Roald Hoffmann
Roald Hoffmann

Frank H. T. Rhodes Professor, Emeritus

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Stephen Lee


Image of Erik Thiede
Erik Thiede

Assistant Professor

Image of Benjamin Widom
Benjamin Widom

Professor Emeritus

All research areas

Analytical    Bioinorganic    Bioorganic    Biophysical    Chemical Biology    Inorganic    Materials    Nuclear    Organic    Organometallic    Physical    Polymer    Theoretical