Selected Publications of Dr. Jochen Autschbach

1. 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.
2. 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.
3. 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.
4. Autschbach, J., Computation of Optical Rotation using Time-Dependent Density Functional Theory, Comp. Lett. 2007, 3, 131-150 (review paper).
5. 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.
6. 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.
7. 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.
8. 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.
9. 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.
10. 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.
11. Krykunov, M.; Autschbach, J., Calculation of origin independent optical rotation tensor components for chiral oriented systems in approximate time-dependent density functional theory, J. Chem. Phys. 2006, 125, 034102-10.
12. Kundrat, M. D.; Autschbach, J., Time dependent density functional theory modeling of chiroptical properties of small amino acids in solution, J. Phys. Chem. A 2006, 110, 4115-4123.
13. Sterzel, M.; Autschbach, J., Toward an accurate determination of ¹⁹⁵Pt chemical shifts by density functional computations: The importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters, Inorg. Chem. 2006, 45, 3316-3324.
14. Le Guennic, B.; Neugebauer, J.; Reiher, M.; Autschbach, J., The “invisible” ¹³C chemical shift of the central carbon atom in [(Ph₃PAu)₆C]²⁺. A theoretical investigation, Chem. Eur. J. 2005, 11, 1677-1686.
15. Le Guennic, B.; Hieringer, W.; Görling, A.; Autschbach, J., Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes. II. The complexes [M(phen)₃]²⁺ (M = Fe, Ru, Os), J. Phys. Chem. A 2005, 109, 4836-4846.
16. Krykunov, M.; Autschbach, J., Calculation of optical rotation with time-periodic magnetic field-dependent basis functions in approximate time-dependent density functional theory, J. Chem. Phys. 2005, 123, 114103-10.
17. Zurek, E.; Autschbach, J., Density functional calculations of the ¹³C NMR chemical shifts in (9,0) single-walled carbon nanotubes, J. Am. Chem. Soc. 2004, 126, 13079-13088: .
18. Autschbach, J., The calculation of NMR parameters in transition metal complexes, in Kaltsoyannis, N.; McGrady (editors), 'Density functional theory in inorganic chemistry', Series Structure and bonding, Vol. 112, pages 1-48, Springer, Heidelberg, 2004.
19. Autschbach, J.; Le Guennic, B., A lesson in environmental effects in transition metal NMR: The complexes [(NC)₅Pt-Tl(CN)_n]^n-, n = 0 - 3, and [(NC)₅Pt-Tl-Pt(CN)₅]^3-, J. Am. Chem. Soc. 2003, 125, 13585-13593.
20. Autschbach, J.; Zurek, E., Relativistic density functional computations of the chemical shift of ¹²⁹Xe in Xe@C₆₀, J. Phys. Chem. A 2003, 107, 4967-4972.
21. Autschbach, J.; Igna, C. D.; Ziegler, T., A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg₂²⁺, Hg₃²⁺, and Hg₂²⁺ - crown-ether complexes, J. Am. Chem. Soc. 2003, 125, 4937-4942.
22. Autschbach, J.; Jorge, F. E.; Ziegler, T., Density functional calculations on electronic circular dichroism spectra of chiral cobalt(III) complexes, Inorg. Chem. 2003, 42, 2867-2877.
23. Autschbach, J.; Igna, C. D.; Ziegler, T., A theoretical study of the irregular behavior of Pt(I)-Pt(I) nuclear spin-spin coupling constants, J. Am. Chem. Soc. 2003, 125, 1028-1032.
24. Autschbach, J.; Ziegler, T., Double perturbation theory: A powerful tool in computational coordination chemistry, Coord. Chem. Rev. 2003, 238/239, 83-126.
25. Autschbach, J.; Patchkovskii, S.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J., Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules, J. Chem. Phys. 2002, 117, 581-592.
26. Bryce, D. L.; Wasylishen, R. E.; Autschbach, J.; Ziegler, T., Periodic trends in indirect nuclear spin-spin coupling tensors: Relativistic density functional calculations for interhalogen diatomics, J. Am. Chem. Soc. 2002, 124, 4894-4900.
27. Autschbach, J.; Ziegler, T., Relativistic Computation of NMR shieldings and spin-spin coupling constants. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M.; Harris, R. K., Eds.; John Wiley and Sons: Chichester, 2002; Vol. 9, Advances in NMR.
28. Autschbach, J.; Ziegler, T., A theoretical investigation of the remarkable spin-spin coupling pattern in [(NC)₅Pt-Tl(CN)]^-, J. Am. Chem. Soc. 2001, 123, 5320-5324.
29. Autschbach, J.; Ziegler, T., Solvent effects on heavy atom nuclear spin-spin coupling constants: A theoretical study of Hg-C and Pt-P couplings, J. Am. Chem. Soc. 2001, 123, 3341-3349.