Faculty
Jochen Autschbach
Professor
Office: 313 Natural Sciences Complex
Phone: (716) 645-4122
Fax: (716) 645-6963
E-mail:
jochena_at_buffalo_dot_edu
Lab website: http://www.nsm.buffalo.edu/~jochena/
Information on the Autschbach Research Group
Education:
- M. Sc. University of Siegen, Germany (1996)
- Ph.D. University of Siegen, Germany (1999)
- Research Fellow, University of Calgary, Canada (1999-2002)
- "Emmy Noether" Fellow of the German Science Foundation, University of Erlangen, Germany (2002-2003)
Awards and Honors:
- NSF CAREER Award (2005)
- UB Exceptional Scholar Award (Young Investigator) (2007)
Specializations:
Theory and computation of response properties of molecules such as NMR parameters (chemical shifts, spin-spin coupling constants), optical activity – related parameters (circular dichroism, optical rotation, vibrational optical activity), nonlinear properties, and other spectral parameters; vibrational corrections; computation of properties and spectra of transition metal complexes; NMR of carbon nanotubes and other nano-scale systems; density functional theory, relativistic quantum chemistry
Research Summary:
Our research focuses on the computation of molecular properties that are important in many areas of chemistry and other physical sciences. These properties are obtained when considering how a molecule interacts with electric and magnetic fields, for example, or when considering what happens to the electronic structure when the atoms in a molecule vibrate. We study a variety of inorganic and organic molecules, nanotubes, metal nanoclusters, fullerenes as well as models for systems that are of importance in biochemistry and materials science. Further, we develop theoretical methods and computer programs for such computations. These methods are applicable to molecules that contain atoms from the whole periodic table. We are collaborating with several research groups around the world. Currently, our efforts are concentrated on:
- Development and improvement (speed, accuracy, size of the molecules that can be studied) of theoretical methods and computer programs for the first-principles calculation of molecular response properties.
- Nano-scale systems such as carbon nanotubes: Can we potentially learn something useful about nanotubes using NMR?
- Computations on molecules with heavy (4d and 5d) transition metal atoms by employing relativistic methods (in particular NMR).
- Using ab-initio molecular dynamics to describe solvent effects on NMR parameters of metal complexes.
- Developing and applying intuitive analyses for the interpretation of chemical trends of molecular response properties (using localized orbitals).
- Vibrational corrections of molecular properties (mainly optical rotation, magneto-optical rotation, and NMR parameters).
- Vibrational optical activity.
- Studying the optical activity of amino acids in solution using computational methods.
Selected Recent Publications:
For a full list of Jochen Autschbach's Publications, please see: http://www.nsm.buffalo.edu/~jochena/publications/publications.html
- Autschbach, J., 'Highlight article: Charge-transfer Excitations and Time-dependent Density Functional Theory: Problems and Some Proposed Solutions', ChemPhysChem 2009, Vol 10.
- Graule, S.; Rudolph, M.; Vanthuyne, N.; Autschbach, J.; Roussel, C.; Crassous, J.; Reau, R., 'Metal-bis(Helicene) Assemblies Incorporating pi-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation', J. Am. Chem. Soc. 2009, 131, 3183-3185.
- Kundrat, M. D.; Autschbach, J., 'Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics', J. Chem. Theor. Comput. 2009, 5, 1051-1060.
- Kundrat, M. D.; Autschbach, J., 'Computational Modeling of the Optical Rotation of Amino Acids: Taking a New Look at an Old Rule for the pH Dependence of the Optical Rotation', J. Am. Chem. Soc. 2008, 130, 4404-4414.
- Mort, B. C.; Autschbach, J., 'A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties', Chem. Phys. Chem. 2008, 9, 159-170.
- Autschbach, J.; Sterzel, M., 'Molecular Dynamics Computational Study of the 199Hg-199Hg NMR Spin-Spin Coupling Constants of [Hg-Hg-Hg]2+ in SO 2 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.
- Autschbach, J., 'Computation of Optical Rotation using Time-Dependent Density Functional Theory', Comp. Lett. 2007, 3, 131-150 (review paper).
- Autschbach, J., 'Why the Particle-in-a-box Model Works Well for Cyanine Dyes But Not For Conjugated Polyenes', J. Chem. Educ. 2007, 84, 1840-1845.
- 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.
- 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.
- Krykunov, M.; Autschbach, J., 'Calculation of Static and Dynamic Magnetizability with Time-periodic Magnetic Field-dependent Basis Functions in Approximate Time-dependent Density Functional Theory', J. Chem. Phys. 2007, 127, 024101-12.
- 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, 234101-13.
- 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.
