Research Interests

            Our group employs state-of-the-art theory and computer simulations that are aimed at predicting the properties and spectroscopic signatures of complicated molecular systems. These computationally-demanding simulations are performed on high-powered supercomputers; and are well-suited for studying chemical situations that would prove difficult, expensive, or even impossible to create in the laboratory.

            Since we employ quantum mechanical wavefunctions, we are able to treat systems from first principles. Because of this generality, we are able to focus on:

• Molecular properties and changes upon derivitization
• Excited states
• Bond Making/Bond Breaking Reactions
• Gas phase, liquid, solid state chemistry and ill-defined interfaces between these phases
• Spectroscopy (including Magnetic Resonance, linear and nonlinear optical spectroscopies)
• Theoretically-interesting motifs in chemical bonding

Although we endeavor to predict any kind of chemical reaction, we are especially motivated to provide answers to unanswered questions in the high-profile fields of:

Selected Publications

"Extended Barbaralanes - Sigmatropic Shiftamers or sigma-Polyacenes?" Tantillo, D. J.; Hoff-mann, R.; Houk, K. N.; Warner, P. L.; Brown, E. C.; Henze, D. K. Journal of the American Chemical Society 2004, 126, 4256.

"Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Classical Moleculear Dynamics Simulations." Brown, E. C.; Mucha, M.; Jungwirth, P.; Tobias, D. J. Journal of Physical Chemistry 2005, 109, 7934.

"Electron Binding Energies of Aqeuous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations." Winter, B.; Weber, R.; Hertel, I. V.; Faubel, M.; Jungwirth, P.; Brown, E. C.; Bradforth, S. E. Journal of the American Chemical Society 2005, 127, 7203.

"Ultra-Large Hyperpolarizability Twisted pi-Electron System Electro-Optic Chromophores. Synthesis, Solid State and Solution Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies." Kang, H.; Facchetti, A.; Jiang, H.; Cariati, E.; Righetto, S.; Ugo, R.; Zuccaccia, C.; Macchioni, A.; Stern, C. L.; Liu, Z.; Ho, S. T.; Brown, E. C.; Ratner, M. A.; Marks, T. J. Journal of the American Chemical Society, 2007, 128, 3267.

"Nonlinear Response Properties of Ultralarge Hyperpolarizability Twisted -System Donor-Acceptor Chromophores. Dramatic Environmental Effects on Response." Brown, E. C.; Marks, T. J.; Ratner, M. A. Journal of Physical Chemistry B, 2008, 112, 44.