Jochen Autschbach
Department of Chemistry
University at Buffalo
State University of New York Buffalo
NY 14260-3000 (USA)
Name/email consistency: high
- Atomic contributions from spin-orbit coupling to (29) si NMR chemical shifts in metallasilatrane complexes. Autschbach, J., Sutter, K., Truflandier, L.A., Brendler, E., Wagler, J. Chemistry (2012)
- Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors. Autschbach, J. Chemphyschem (2011)
- Analyzing molecular static linear response properties with perturbed localized orbitals. Autschbach, J., King, H.F. J. Chem. Phys (2010)
- Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants. Autschbach, J. Chemphyschem (2009)
- Charge-transfer excitations and time-dependent density functional theory: problems and some proposed solutions. Autschbach, J. Chemphyschem (2009)
- Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples. Autschbach, J. Chirality (2009)
- Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: the role of Pt 5d lone pairs. Autschbach, J., Zheng, S. Magn. Reson. Chem (2008)
- Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques. Autschbach, J. J. Chem. Phys (2008)
- Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals. Autschbach, J. J. Chem. Phys (2008)
- NMR measurements and density functional calculations of the 199Hg-13C spin-spin coupling tensor in methylmercury halides. Autschbach, J., Kantola, A.M., Jokisaari, J. J. Phys. Chem. A (2007)
- Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution. Autschbach, J., Sterzel, M. J. Am. Chem. Soc. (2007)
- Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants. Autschbach, J. J. Chem. Phys (2007)
- Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac-[Ru(CO)3I3]-. Autschbach, J., Zheng, S. Magn. Reson. Chem (2006)
- Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules. Autschbach, J., Jensen, L., Schatz, G.C., Tse, Y.C., Krykunov, M. J. Phys. Chem. A (2006)
- Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis. Ye, A., Autschbach, J. J. Chem. Phys (2006)
- Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory. Autschbach, J., Le Guennic, B. Chemistry (2004)
- A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)(5)Pt-Tl(CN)(n)](n-) (n = 0-3) and [(NC)(5)Pt-Tl-Pt(CN)(5)](3-): a lesson on environmental effects. Autschbach, J., Le Guennic, B. J. Am. Chem. Soc. (2003)
