[103]   Kundrat, M. D.; Autschbach, J., ‘Ab-initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine in Solution Using Explicit Solvation and Molecular Dynamics’, J. Chem. Theor. Comput. accepted for publication.

[102]   Ziegler, T.; Seth, M.; Krykunov, M.; Autschbach, J., ‘The determination of excited state properties by density functional theory. I. A revised electronic hessian for approximate time-dependent density functional theory’, submitted for publication.

[101]   Autschbach, J.; Zheng, S., ‘Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt lone pairs’, Magn. Reson. Chem. accepted for publication.

[100]   Boshaalaa, A. M. A.; Simpson, S. J.; Autschbach, J.; Zheng, S., ‘Synthesis and Characterisation of the Trihalophosphine Compounds of Ruthenium [RuX2(eta⁶-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the Related PF2(NMe2) and P(NMe2)3 Compounds; Multinuclear NMR Spectroscopy and the X-ray Single Crystal Structures of [RuBr2(eta⁶-cymene)(PF3)], [RuBr2(eta⁶-cymene)(PF2{NMe2})], and [RuI2(eta⁶-cymene)(P{NMe2}3)]’, submitted for publication.

[99]    Banerjee, A.; Autschbach, J., ‘Time dependent density functional theory calculation of van der Waals coefficient C₆ of alkali-metal atoms Li, Na, K, alkali dimers Li₂, Na₂, K₂ and sodium clusters Na_n’, Phys. Rev. A in press.

[98]    Seth, M.; Ziegler, T.; Autschbach, J., ‘Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-independent MCD induced by spin-orbit coupling’, submitted for publication.

[97]    Fan, J.; Seth, M.; Autschbach, J.; Ziegler, T., ‘Circular dichroism of trigonal dihedral Chromium(III) complexes: A theoretical study based on open-shell time-dependent density functional theory’, submitted for publication.

[96]    Zurek, E.; Autschbach, J., ‘Ab-Initio NMR Computations for Carbon Nanotubes’, in Nalwa, H. S. (editor), ‘Encyclopedia of Nanoscience and Nanotechnology’, American Scientific Publishers, Stevenson Ranch, CA, 2nd edition, in press.

[95]    Autschbach, J., ‘Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques’, J. Chem. Phys. 2008, 129, 094105-9.

[94]    Zurek, E.; Pickard, C. J.; Autschbach, J., ‘A Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone-Wales Defects’, J. Phys. Chem. C 2008, 112, 11744-11750.

[93]    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.

[92]    Rudolph, M.; Autschbach, J., ‘Fast generation of nonresonant and resonant Optical Rotatory Dispersion curves with the help of Circular Dichroism calculations and Kramers-Kronig transformations’, Chirality 2008, 20, 995-1008.

[91]    Zurek, E.; Autschbach, J.; Malinowski, N.; Enders, A.; Kern, K., ‘Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba-C60 and K-60 Compound Clusters’, ACS Nano 2008, 2, 1000-1014.

[90]    Zurek, E.; Pickard, C.; Autschbach, J., ‘Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes using ¹³C NMR: A Theoretical Study’, J. Phys. Chem. C 2008, 112, 92679271.

[89]    Seth, M.; Krykunov, M.; Ziegler, T.; Autschbach, J., ‘Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A-terms’, J. Chem. Phys. 2008, 128, 234102-13.

[88]    Autschbach, J., ‘Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals’, J. Chem. Phys. 2008, 128, 164112-11.

[87]    Seth, M.; Krykunov, M.; Ziegler, T.; Autschbach, J.; Banerjee, A., ‘Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. Calculation of B-terms’, J. Chem. Phys. 2008, 128, 144105-17.

[86]    Alam, T.; Clawson, J.; Bonhomme, F.; Thoma, S.; Rodriguez, M.; Zheng, S.; Autschbach, J., ‘A Solid-State NMR, X-ray Diffraction and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters’, Chem. Mater. 2008, 20, 2205-2217.

[85]   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.

[84]   Calitree, B.; Donnelly, D. J.; Holt, J. J.; K.Gannon, M.; Nygren, C. L.; Autschbach, J.; Detty, M. R., ‘Tellurium Analogues of Rosamine and Rhodamine Dyes: Synthesis, Structure, 125Te NMR, and Heteroatom Contributions to Excitation Energies’, Organometallics 2007, 26, 6248-6257.

[83]   Krykunov, M.; Seth, M.; Ziegler, T.; Autschbach, J., ‘Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory’, J. Chem. Phys. 2007, 127, 244102.

[82]   Zurek, E.; Autschbach, J., ‘Density Functional Studies of the ¹³C NMR Chemical Shifts in Single-Walled Carbon Nanotubes’, in Simos, T. E.; Maroulis, G. (editors), ‘Computation in Modern Science and Engineering, Proceedings of the International Conference on Computational Methods in Science and Engineering 2007’, volume 2, part B of Conference Proceedings 963, American Institute of Physics, 2007, 1425-1428.

[81]    Zurek, E.; Autschbach, J.; Andersen, O. K., ‘Downfolding and N-ization of Basis Sets of Slater Type Orbitals’, in Simos, T. E.; Maroulis, G. (editors), ‘Computation in Modern Science and Engineering, Proceedings of the International Conference on Computational Methods in Science and Engineering 2007’, volume 2, part B of Conference Proceedings 963, American Institute of Physics, 2007, 1421-1424.

[80]   Jensen, L.; Autschbach, J.; Krykunov, M.; Schatz, G. C., ‘Resonance Vibrational Raman Optical Activity: A time-dependent density functional theory approach’, J. Chem. Phys. 2007, 127, 134101-11.

[79]   Autschbach, J., ‘Molecular response properties calculated and analyzed using static and time-dependent DFT’, in Maroulis, G.; Simos, T. E. (editors), ‘Computational Methods in Science and Engineering, Theory and Computation: Old Problems and New Challenges’, volume 1 of Conference Proceedings 963, American Institute of Physics, 2007, 138-167.

[78]   Autschbach, J., ‘Computation of Optical Rotation using Time-Dependent Density Functional Theory’, Comp. Lett. 2007, 3, 131-150.

[77]   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.

[76]   Autschbach, J., ‘Analyzing molecular prope rties calculated with two-component relativistic methods using spin-free Natural Bond Orbitals: NMR spin-spin coupling constants’, J. Chem. Phys. 2007, 127, 124106-11.

[75]   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.

[74]   Nikolai, J.; Loe, O.; Dominiak, P. M.; Gerlitz, O. O.; Autschbach, J.; Davies, H. M. L., ‘Mechanistic studies of UV assisted [4+2] cyloadditions in synthetic efforts toward Vibsanin E’, J. Am. Chem. Soc. 2007, 129, 10763-10772.

[73]   Gerken, M.; Hazendonk, P.; Iuga, A.; Nieboer, J.; Tramsek, M.; Goreshnik, E.; Zemva, B.; Zheng, S.; Autschbach, J., ‘Solid-State NMR Spectroscopic Study of Coordination Compounds of XeF2 with Metal Cations and the Crystal Structure of [Ba(XeF2)5][AsF6]2’, Inorg. Chem. 2007, 46, 6069-6077.

[72]   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.

[71]   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.

[70]   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.

[69]   Autschbach, J.; Kantola, A.; Jokisaari, J., ‘NMR Measurements and Density Functional Calculations of the ¹⁹⁹Hg-¹³C Spin-Spin Coupling Tensor in Methylmercury Halides’, J. Phys. Chem. A 2007, 111, 5343-5348.

[68]   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.

[67]   Mort, B. C.; Autschbach, J., ‘Vibrational corrections to magneto-optical rotation’, J. Phys. Chem. A 2007, 111, 5563-5571.

[66]   Autschbach, J.; Seth, M.; Ziegler, T., ‘Development of a Sum-Over-States Density Functional Theory for both Electric and Magnetic Static Response Properties’, J. Chem. Phys. 2007, 126, 174103-5.

[65]   Seth, M.; Autschbach, J.; Ziegler, T., ‘Calculation of the B Term of Magnetic Circular Dichroism: A Time-Dependent Density Functional Theory Approach’, J. Chem. Theor. Comput. 2007, 3, 434-447.

[64]   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.

[63]   Krykunov, M.; Autschbach, J., ‘Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory’, J. Chem. Phys. 2007, 126, 024101-12.

[62]   Autschbach, J.; Le Guennic, B., ‘Analyzing and interpreting NMR spin-spin coupling constants from molecular orbital calculations’, J. Chem. Educ. 2007, 84, 156-171.

[61]   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.

[60]   Zurek, E.; Pickard, C. J.; Walczak, B.; Autschbach, J., ‘Density Functional calculations of the ¹³C NMR chemical shifts in small- to medium-diameter infinite single-walled carbon nanotubes’, J. Phys. Chem. A 2006, 110, 11995-12004.

[59]   Bagno, A.; Bonchio, M.; Autschbach, J., ‘Computational Modeling of Polyoxotungstates by Relativistic DFT Calculation of ¹⁸³W NMR Chemical Shifts’, Chem. Eur. J. 2006, 12, 8460-8471.

[58]   Enders, A.; Malinowski, N.; Ievlev, D.; Zurek, E.; Autschbach, J.; Kern, K., ‘Magic alkali-fullerene compound clusters of extreme thermal stability’, J. Chem. Phys. 2006, 125, 191102-4.

[57]   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.

[56]   Mort, B. C.; Autschbach, J., ‘Temperature dependence of optical rotation of fenchone calculated by vibrational averaging’, J. Phys. Chem. A 2006, 110, 11381-11383.

[55]   Krykunov, M.; Kundrat, M. D.; Autschbach, J., ‘Calculation of CD spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory’, J. Chem. Phys. 2006, 125, 194110-13.

[54]   Autschbach, J.; Zheng, S., ‘Density functional computations of ⁹⁹Ru chemical shifts: Relativistic effects, influence of the density functional, and study of solvent effects on fac-[Ru(CO)₃I₃]^-’, Magn. Reson. Chem. 2006, 44, 989-1007.

[53]   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.

[52]   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.

[51]   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.

[50]   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.

[49]   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, 2461-2473.

[48]   Jensen, L.; Swart, M.; van Duijnen, P. T.; Autschbach, J., ‘The CD-spectrum of [Co(en)₃]³⁺ in solution using the Discrete Solvent Reaction Field model’, Int. J. Quantum Chem. 2006, 106, 2479-2488.

[47]   Chen, W.; Liu, F.; Matsumoto, K.; Autschbach, J.; Le Guennic, B.; Ziegler, T.; Maliarik, M.; Glaser, J., ‘Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds’, Inorg. Chem. 2006, 45, 4526-4536.

[46]   Gracia, J.; Poblet, J. M.; Fernández, J. A.; Autschbach, J.; Kazansky, L. P., ‘DFT Calculations of the ¹⁸³W DFT NMR Chemical Shifts in Reduced Polyoxotungstates’, Eur. J. Inorg. Chem. 2006, 1149-1154.

[45]   Gracia, J.; Poblet, J. M.; Autschbach, J.; Kazansky, L. P., ‘Density functional calculation of the ¹⁸³W and ¹⁷O NMR Chemical Shifts for Large Polyoxotungstates’, Eur. J. Inorg. Chem. 2006, 1139-1148.

[44]   Jensen, L.; Zhao, L.; Autschbach, J.; Schatz, G. C., ‘Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives’, J. Chem. Phys. 2005, 123, 174110-11.

[43]   Mort, B. C.; Autschbach, J., ‘Magnitude of zero-point vibrational corrections to the optical rotation in rigid organic molecules: A time-dependent density functional study’, J. Phys. Chem. A 2005, 109, 8617-8623.

[42]   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.

[41]   Neugebauer, J.; Baerends, E. J.; Nooijen, M.; Autschbach, J., ‘Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane’, J. Chem. Phys. 2005, 122, 234305-7.

[40]   Le Guennic, B.; Patchkovskii, S.; Autschbach, J., ‘Density functional study of H-D coupling constants in heavy metal dihydrogen and dihydride complexes: The role of geometry, spin-orbit coupling, and gradient corrections in the exchange-correlation kernel’, J. Chem. Theor. Comput. 2005, 1, 601-611.

[39]   Jensen, L.; Autschbach, J.; Schatz, G. C., ‘Finite lifetime effects on the polarizability within time-dependent density functional theory’, J. Chem. Phys. 2005, 122, 224115-11.

[38]   Ziegler, T.; Autschbach, J., ‘Theoretical methods of potential use for studies of inorganic reaction mechanisms’, Chem. Rev. 2005, 105, 2695-2722.

[37]   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.

[36]   Seth, M.; Ziegler, T.; Autschbach, J., ‘Ab initio calculation of the C/D ratio of magnetic circular dichroism’, J. Chem. Phys. 2005, 122, 094112-7.

[35]   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.

[34]   Banerjee, A.; Autschbach, J.; Ziegler, T., ‘A gauge-origin independent expression for the Verdet constant within the time dependent density functional theory’, Int. J. Quantum Chem. 2005, 101, 572-578.

[33]   Krykunov, M.; Banerjee, A.; Ziegler, T.; Autschbach, J., ‘Calculation of Verdet constants with time-dependent density functional theory. Implementation and results for small molecules’, J. Chem. Phys. 2005, 122, 074105-7.

[32]   Jorge, F. E.; Autschbach, J.; Ziegler, T., ‘On the Origin of Optical Activity in tris-diamine complexes of Co(III) and Rh(III). A Simple Model based on Time-dependent Density Functional Theory’, J. Am. Chem. Soc. 2005, 127, 975-985.

[31]   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.

[30]   Le Guennic, B.; Matsumoto, K.; Autschbach, J., ‘On the NMR properties of platinum thallium bonded complexes: Analysis of relativistic density functional theory results’, Magn. Res. Chem. 2004, 42, S99-S116.

[29]   Seth, M.; Ziegler, T.; Banerjee, A.; Autschbach, J.; van Gisbergen, S. J. A.; Baerends, E. J., ‘Calculation of the A-term of magnetic circular dichroism based on TD-DFT. 1. Formulation and implementation’, J. Chem. Phys. 2004, 120, 10942-10954.

[28]   Jorge, F. E.; Autschbach, J.; Ziegler, T., ‘On the Origin of the Optical Activity in the d-d Transition Region of Tris-bidentate Co(III) and Rh(III) Complexes’, Inorg. Chem. 2003, 42, 8902-8910.

[27]   Autschbach, J., ‘The calculation of NMR parameters in transition metal complexes’, in Kaltsoyannis, N.; McGrady, J. E. (editors), ‘Principles and Applications of Density Functional Theory in Inorganic Chemistry I’, volume 112 of Structure and Bonding, Springer, Heidelberg, 2004, 1-48. Download author's PDF (433 kBytes)

[26]   Autschbach, J.; Le Guennic, B., ‘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’, Chem. Eur. J. 2004, 10, 2581-2589.

[25]   Autschbach, J.; Hess, B. A.; Johansson, P. A.; Neugebauer, J.; Patzschke, M.; Pyykkö, P.; Reiher, M.; Sundholm, D., ‘Properties of WAu₁₂’, Phys. Chem. Chem. Phys. 2004, 6, 11-22.

[24]   Autschbach, J., ‘On the accuracy of the hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation’, Theor. Chem. Acc. 2004, 112, 52-57.

[23]   Autschbach, J.; Ziegler, T., ‘Relativistic calculation of spin-spin coupling constants’, in Kaupp, M.; Bühl, M.; Malkin, V. G. (editors), ‘Calculation of NMR and EPR Parameters. Theory and Applications’, Wiley-VCH, Weinheim, 2004.

[22]   Autschbach, J., ‘Calculation of heavy-nucleus chemical shifts: Relativistic all-electron methods’, in Kaupp, M.; Bühl, M.; Malkin, V. G. (editors), ‘Calculation of NMR and EPR Parameters. Theory and Applications’, Wiley-VCH, Weinheim, 2004.

[21]   Autschbach, J.; Jokisaari, J., ‘¹³C-⁷⁷Se and ⁷⁷Se-⁷⁷Se spin-spin coupling tensors in carbon diselenide: NMR experiments and ZORA DFT calculations’, Phys. Chem. Chem. Phys. 2003, 5, 4551-4555.

[20]   Autschbach, J.; Le Guennic, B., ‘A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)₅Pt-Tl(CN)_n]^n- (n = 0 - 3) and [(NC)₅Pt-Tl-Pt(CN)₅]^3-: A lesson on environmental effects’, J. Am. Chem. Soc. 2003, 125, 13585-13593.

[19]   Autschbach, J.; Zurek, E., ‘Relativistic density functional calculations of the ¹²⁹Xe chemical shift in Xe@C ₆₀’, J. Phys. Chem. A 2003, 107, 4967-4972.

[18]   Autschbach, J.; Igna, C. D.; Ziegler, T., ‘A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg₂²⁺, Hg ₃²⁺, and Hg ₂²⁺ - crown-ether complexes’, J. Am. Chem. Soc. 2003, 125, 4937-4942.

[17]   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.

[16]   Autschbach, J.; Igna, C. D.; Ziegler, T., ‘A theoretical investigation of the apparently irregular behavior of Pt-Pt spin-spin coupling constants’, J. Am. Chem. Soc. 2003, 125, 1028-1032.

[15]   Autschbach, J.; Ziegler, T., ‘Double perturbation theory: A powerful tool in computational coordination chemistry’, Coord. Chem. Rev. 2003, 238/239, 83-126.
A review with 400+ references dealing with second order and related properties such as NMR observables, ESR properties, harmonic frequencies, polarizabilities, excitation energies, CD and optical rotations, vibrational CD, relativity and relativistic forces. Applications discussed in this paper are concerned with properties of transition metal complexes. Download author's PDF (582 kBytes)

[14]   Jokisaari, J.; Järvinen, S.; Autschbach, J.; Ziegler, T., ‘¹⁹⁹Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT Calculations’, J. Phys. Chem. A 2002, 106, 9313-9318.

[13]   Autschbach, J.; Ziegler, T., ‘Relativistic Computation of NMR shieldings and Spin-spin Coupling Constants’, in Grant, D. M.; Harris, R. K. (editors), ‘Encyclopedia of Nuclear Magnetic Resonance’, volume 9, John Wiley & Sons, Chichester, 2002, 306-323.
A review article specifically dealing with heavy atom NMR computations. Download author's PDF (276 kBytes)

[12]   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.

[11]   Autschbach, J.; Sikierski, S.; Schwerdtfeger, P.; Seth, M.; Schwarz, W. H. E., ‘The dependence of relativistic effects on the electronic configurations in the atoms of the d- and f-block elements.’, J. Comput. Chem. 2002, 23, 804-813.

[10]   Autschbach, J.; Ziegler, T.; Patchkovskii, S.; 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.

[9]    Autschbach, J.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J., ‘Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules.’, J. Chem. Phys. 2002, 116, 6930-6940.

[8]    Autschbach, J.; Ziegler, T., ‘Calculating electric and magnetic properties from time dependent density functional perturbation theory’, J. Chem. Phys. 2002, 116, 891-896.

[7]    Patchkovskii, S.; Autschbach, J.; Ziegler, T., ‘Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory’, J. Chem. Phys. 2001, 115, 26-42.

[6]    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.

[5]    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.

[4]    Autschbach, J.; Schwarz, W. H. E., ‘Relativistic electron densities in the four-component Dirac representation and in the two-component picture’, Theor. Chem. Acc. 2000, 104, 82-88.

[3]    Autschbach, J.; Schwarz, W. H. E., ‘Where do the forces in molecules come from? A density functional study of N₂ and HCl’, J. Phys. Chem. A 2000, 104, 6039-6046.

[2]    Autschbach, J.; Ziegler, T., ‘Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies’, J. Chem. Phys. 2000, 113, 9410-9418.

[1]    Autschbach, J.; Ziegler, T., ‘Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds’, J. Chem. Phys. 2000, 113, 936-947.

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