Molecular Recognition in Biological Systems and Bioinformatics

Computation of molecular response properties (spectra, electric and magnetic properties); carbon nanotubes; fullerenes; metal clusters.

We have recently carried out the first ab-initio theoretical studies of the NMR of carbon nanotubes. Nanotube NMR is an emerging field of research with lots of promise in particular for studying functionalization. We are also interested in optical activity of molecules, and in nonlinear optical properties. We compute and analyze these properties from first principles theory. Our group carries out computational studies and also develops new theoretical methods and high-performance software based on these methods. A new field of research in our group is the simulation of optical activity of amino acids in aqueous solution at different pH. For this and other projects we use static computations as well as semiempirical and ab-initio molecular dynamics.

200 processor cluster available for research. Most major quantum chemistry packages such as Gaussian, Turbomole, ADF, NWChem, and others.

Full publication list at http://www.nsm.buffalo.edu/~jochena/publications/publications.html.

Autschbach, J.; Sterzel, M., "Molecular Dynamics Computational Study of the ¹⁹⁹Hg-¹⁹⁹Hg NMR Spin-Spin Coupling Constants of [Hg-Hg-Hg]2 in SO2 solution", J. Am. Chem. Soc. 2007, 129, 11093-11099.

Ye, A.; Patchkovskii, S.; Autschbach, J., "Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and Natural Bond Orbital analysis", J. Chem. Phys. 2007, 127, 074104-13.

Zurek, E.; Pickard, C. J.; Autschbach, J., "A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes", J. Am. Chem. Soc. 2007, 129, 4330-4339.

Autschbach, J., "Density Functional Theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and Optical Activity", Coord. Chem. Rev. 2007, 251, 1796-1821.

Baev, A.; Samoc, M.; Prasad, P. N.; Krykunov, M.; Autschbach, J., "A Quantum Chemical Approach to the Design of Chiral Negative Index Materials", Optics Express 2007, 15, 5730-5741.

Mort, B. C.; Autschbach, J., "Vibrational corrections to magneto-optical rotation", J. Phys. Chem. A 2007, 111, 5563-5571.

Mort, B. C.; Autschbach, J., "Temperature Dependence of the Optical Rotation in Six Bicyclic Organic Molecules Calculated by Vibrational Averaging", Chem. Phys. Chem. 2007, 8, 605-616.

Ye, A.; Autschbach, J., "Study of static and dynamic first hyperpolarizability using time-dependent density functional quadratic response theory with local contribution and Natural Bond Orbital analysis", J. Chem. Phys. 2006, 125, 234101.

Kundrat, M. D.; Autschbach, J., "Time Dependent Density Functional Theory Modeling of Optical Rotation and Optical Rotatory Dispersion of Aromatic Amino Acids in Solution", J. Phys. Chem. A 2006, 110, 12908-12917.

Mort, B. C.; Autschbach, J., "Zero-Point Corrections and Temperature Dependence of HD Spin-Spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging", J. Am. Chem. Soc. 2006, 128, 10060-10072.

Autschbach, J.; Jensen, L.; Schatz, G. C.; Tse, Y. C. E.; Krykunov, M., "Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules", J. Phys. Chem. A 2006, 110, 2461-247.