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Jochen Autschbach

Autschbach, JochenProfessor
Office: 313 Natural Sciences Complex
Phone: (716) 645-4122
Fax: (716) 645-6963
E-mail: jochena_at_buffalo_dot_edu
Lab website:


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:

UB Exceptional Scholar Award (Young Investigator) (2007)
NSF CAREER Award (2005)


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:

  1. 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.
  2. Nano-scale systems such as carbon nanotubes: Can we potentially learn something useful about nanotubes using NMR?
  3. Computations for molecules with heavy (4d and 5d) transition metal atoms as well as lanthanide and actinide complexes by employing relativistic methods, with a focus on magnetic properties such as magnetic resonance parameters.
  4. Ab-initio molecular dynamics to describe solvent effects on NMR parameters and to calculate NMR relaxation rates.
  5. Developing and applying intuitive analyses for the interpretation of chemical trends of molecular response properties (using localized orbitals).
  6. Vibrational corrections to molecular properties.
  7. Vibrational optical activity.
  8. Optical activity of organic molecules in solution, studied with the help of molecular dynamics.
  9. Catalysts: relation of structure, bonding, and catalytic properties to observable spectroscopic features, in particular characteristic NMR parameters.

Selected Recent Publications:

For a full list of Jochen Autschbach’s Publications, please see:

  1. Gendron, F.; Autschbach, J., “Puzzling lack of temperature dependence of the PuO2 magnetic susceptibility explained according to ab-intio wavefunction calculations”, J. Phys. Chem. Lett. 2017, 8, 673-678.
  2. Ducati, L. C.; Marchenko, A.; Autschbach, J., “NMR J-coupling constants of Tl-Pt bonded metal complexes in aqueous solution: Ab-initio molecular dynamics and localized orbital analysis”, Inorg. Chem. 2016, 55, 12011-12023.
  3. Shen, C.; Loas, G.; Srebro-Hooper, M.; Vanthuyne, N.; Toupet, L.; Cador, O.; Paul, F.; López Navarrete, J. T.; Ramí­rez, F. J.; Nieto-Ortega, B.; Casado, J.; Autschbach, J.; Vallet, M.; Crassous, J., “Iron Alkynyl Helicenes: Redox-Triggered Chiroptical Tuning in the IR and Near-IR Spectral Regions and Suitable for Telecommunications Applications”, Angew. Chem. Int. Ed. 2016, 55, 8062-8066.
  4. Autschbach, J.; Srebro, M., “Delocalization error and ‘functional tuning’ in Kohn-Sham calculations of molecular properties”, Acc. Chem. Res. 2014, 47, 2592-2602.
  5. Gendron, F.; Páez-Hernández, D.; Notter, F.-P.; Pritchard, B.; Bolvin, H.; Autschbach, J., “Magnetic properties and electronic structure of neptunylV I complexes: Wavefunctions, orbitals, and crystal-field models”, Chem. Eur. J. 2014, 20, 7994-8011.
  6. Shen, C.; Anger, E.; Srebro, M.; Vanthuyne, N.; Deol, K. K.; Jefferson, T. D.; Muller, G.; Williams, J. A. G.; Toupet, L.; Roussel, C.; Autschbach, J.; Réau, R.; Crassous, J., “Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods”, Chem. Sci. 2014, 5, 1915-1927.
  7. Sun, H.; Autschbach, J., “Electronic energy gaps for pi-conjugated oligomers and polymers calculated with density functional theory”, J. Chem. Theory Comput. 2014, 10, 1035-1047.
  8. Autschbach, J., “Relativistic calculations of magnetic resonance parameters: Background and some recent developments”, J. Phil. Trans. A 2014, 372, 20120489.
  9. Kornecki, K. P.; Briones, J. F.; Boyarskikh, V.; Fullilove, F.; Autschbach, J.; Schrote, K. E.; Lancaster, K. M.; Davies, H. M. L.; Berry, J. F., “The First Direct Spectroscopic Characterization of a Transitory Dirhodium Intermediate Bearing a Donor/Acceptor Carbene Ligand”, Science 2013, 342, 351-354.
  10. Srebro, M.; Autschbach, J., “Computational Analysis of 47/49Ti NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure-bonding-property relations”, Chem. Eur. J. 2013, 19, 12018-12033.