The Andricioaei group develops novel theoretical techniques and applies computer and modeling methods to describe biologically important molecular processes, with the aim to complement, enhance or predict experimental findings.

Professor Tobias' research involves using atomic-scale computer simulation techniques based on classical and quantum mechanics to study the structure and dynamics of biological molecules and biomimetic materials, and aqueous interfaces with air that are important in atmospheric chemical processes.

The Mandelshtam group develops theoretical and computational methods and applys them to diverse and interesting problems in chemistry and physics, such as the properties of clusters and quantum liquids or signal processing of the Nuclear Magnetic Resonance (NMR) data.

Professor Martens' interests include the theory and simulation of quantum processes in many-body systems, trajectory representations of quantum mechanics, separation and transport on the nanoscale, and nonlinear dynamical processes of current oscillations in nanopores.

Professor Burke leads a useless bunch of theoretical chemists and physicists devoted to applying Time Dependent Density Functional Theory (TD-DFT) whenever they see a moving object.

The Furche group develops electronic structure methods and applies them to difficult, controversial, and important problems in chemistry. The methods are implemented in and available through the Turbomole program package.

Professor Freeman uses advanced levels of electronic theory for studying conformations, microsolvation, molecular structure, reaction mechanisms, and molecular rearrangements in the areas of bioorganic, carbene, heterocyclic, medicinal, organic, organometallic, organosulfur, and ylide chemistry.

The Mukamel group's interests include modeling of ultrafast dynamics and relaxation processes of large molecules, biological complexes and semiconductors. They also develop novel techniques in novel optical spectroscopy.

The Gerber group is involved in atomistic modeling of atmospheric reactions at ice droplets/water clusters by combining molecular dynamics with ab initio methods. They are also studying the structure, spectroscopy, hydration and reactions of sugars.

Professor Wolfsberg is using paper, pencils, erasers and digital computers to study the motions of molecules and the motions of atoms within molecules.