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Publications and Conference Presentations

There is usually some work ’in preparation’ :-) Further down on this page, you can find a list of papers that are either published, in press, or that have been submitted to a journal. See also our Google Scholar and ResearcherID profiles for articles that have been published and indexed. Please email us if you would like to receive a reprint of any of the other papers listed here. For most of the papers listed here there are also links to the publisher’s web site (usually via a DOI link) where the article can be downloaded. PDFs of the manuscripts of selected review articles are provided for download as-is in the next section.

Author’s manuscripts of selected review articles and book chapters

Journal articles and book contributions

[279]   Surbella, III, R. G.; Ducati, L. C.; Pellegrini, K. L.; McNamara, B. K.; Autschbach, J.; Schwantes, J. M.; Cahill, C. L., ‘A new Pu(III) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5] 2Cl 2H2O as obtained via supramolecular assembly in aqueous, high chloride media’, submitted.

[278]   Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E., ‘Extended Hückel Calculations on Solids using the Open-Source Chemical Editor and Visualizer Avogadro’, submitted.

[277]   Silver, M. A.; Cary, S. K.; Garza, A. J.; Baumbach, R. E.; Arico, A. A.; Galmin, G. A.; Chen, K.-W.; Johnson, J. A.; Wang, J. C.; Clark, R. J.; Chemey, A.; Eaton, T. M.; Marsh, M. L.; Seidler, K.; Galley, S. S.; van de Burgt, L.; Gray, A. L.; Hobart, D. E.; Hanson, K.; Van Cleve, S. M.; Gendron, F.; Autschbach, J.; Scuseria, G. E.; Maron, L.; Speldrich, M.; Kogerler, P.; Celis-Barros, C.; Páez-Hernández, D.; Arratia-Pérez, R.; Ruf, M.; Albrecht-Schmitt, T. E., ‘Departure from a spherically symmetry ground state in a system with half-filled shell: The case example of Berkelium(IV) Iodate’, J. Am. Chem. Soc. accepred.

[276]   Pakula, R.; Srebro-Hooper, M.; Fry, C.; Reich, H.; Autschbach, J.; Berry, J., ‘Unusual Magnetic Anisotropy and One-Electron Reduction of Pd(II) Acetate and Chelate-Stabilized Analogues’, submitted.

[275]   Cox, N.; Shanmugam, M.; Zalibera, M.; Nalepa, A.; Autschbach, J.; Lubitz, W.; Savitsky, A., ‘Detection of Large Magnetic Nuclear-Nuclear Couplings in Paramagnetic Systems’, submitted.

[274]   Viesser, R. V.; Ducati, L. C.; Tormena, C. F.; Autschbach, J., ‘The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes’, Chem. Sci. accepted.

[273]   Zhang, Y.; Rouxel, J. R.; Autschbach, J.; Govind, N.; ; Mukamel, S., ‘X-ray Circular Dichroism Signals: A Unique Probe of Local Molecular Chirality’, Chem. Sci. in press.
URL https://dx.doi.org/10.1039/C7SC01347G

[272]   Carter, K. P.; Kalaj, M.; Surbella, III, R. G.; Ducati, L. C.; Autschbach, J.; Cahill, C. L., ‘Engaging the terminal: promoting halogen bonding interactions with uranyl oxo atoms’, Chem. Eur. J. accepted.

[271]   Philips, A. B.; Truflandier, L. A.; Autschbach, J., ‘Quadrupolar NMR relaxation from ab-initio molecular dynamics: Improved sampling and cluster models vs. periodic calculations’, J. Chem. Theory Comput. accepted.
URL https://dx/doi.org/10.1021/acs.jctc.7b00584

[270]   Surbella, III, R. G.; Ducati, L. C.; Pellegrini, K. L.; McNamara, B. K.; Autschbach, J.; Schwantes, J. M.; Cahill, C. L., ‘Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly’, J. Am. Chem. Soc. accepted.

[269]   Duignan, T. J.; Autschbach, J.; Batista, E.; Yang, P., ‘Assessment of tuned range separated exchange functionals for spectroscopies and properties of uranium complexes’, J. Chem. Theory Comput. accepted.
URL https://dx.doi.org/10.1021/acs.jctc.7b00526

[268]   Hellou, N.; Srebro-Hooper, M.; Favereau, L.; Zinna, F.; Caytan, E.; Toupet, L.; Dorcet, V.; Jean, M.; Vanthuyne, N.; Williams, A. G.; Di Bari, L.; Autschbach, J.; Crassous, J., ‘Enantiopure cycloiridiated complexes bearing a pentahelicenic N-heterocyclic carbene and displaying long-lived circularly polarized phosphorescence’, Angew. Chem. Int. Ed. 2017, 56, 8236–8239.
URL https://dx.doi.org/10.1002/anie.201704263

[267]   Marchenko, A.; Autschbach, J., ‘Uranyl carbonate complexes in aqueous solution and their ligand NMR chemical shifts and 17O quadrupolar relaxation studied by ab initio molecular dynamics’, Inorg. Chem. 2017, 56, 7384–7396.
URL http://dx.doi.org/10.1021/acs.inorgchem.7b00396

[266]   Gendron, F.; Fleischauer, V. E.; Duignan, T. J.; Scott, B. L.; Löble, M. W.; Cary, S. K.; Kozimor, S.; Bolvin, H.; Neidig, M. L.; Autschbach, J., ‘Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region’, Phys. Chem. Chem. Phys. 2017, 19, 17300–17313.
URL https://dx.doi.org/10.1039/C7CP02572F

[265]   Srebo-Hooper, M.; Autschbach, J., ‘Calculating natural optical activity of molecules from first principles’, Annu. Rev. Phys. Chem. 2017, 68, 399–420.
URL http://dx.doi.org/10.1146/annurev-physchem-052516-044827

[264]   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.
URL http://dx.doi.org/10.1021/acs.jpclett.6b02968

[263]   Moore II, B.; Schrader, R. L.; Kowalski, K.; Autschbach, J., ‘Electronic π to π* excitations of rhodamine dyes exhibit a time-dependent Kohn-Sham theory ‘cyanine problem”, ChemistryOpen 2017, 6, 385–392.
URL http://dx.doi.org/10.1002/open.201700046

[262]   Cortijo, M.; Viala, C.; Reynaldo, T.; Favereau, L.; Fabing, I.; Srebro-Hooper, M.; Autschbach, J.; Ratel-Ramond, N.; Crassous, J.; ; Bonvoisin, J., ‘Synthesis, spectroelectrochemical behaviour and chiroptical switching of tris(β-diketonato) complexes of Ruthenium(III), Chromium(III), and Cobalt(III)’, Inorg. Chem. 2017, 56, 4556–4568.
URL http://dx.doi.org/10.1021/acs.inorgchem.6b03094

[261]   Autschbach, J., ‘Relativistic effects on electron-nucleus hyperfine coupling studied with an ‘exact 2-component’ (X2C) method’, J. Chem. Theory Comput. 2017, 13, 710–718.
URL http://dx.doi.org/10.1021/acs.jctc.6b01014

[260]   Shen, C.; Srebro-Hooper, M.; Jean, M.; Vanthuyne, N.; Toupet, L.; Williams, J. A. G.; Torres, A. R.; Riives, A. J.; Muller, G.; Autschbach, J.; Crassous, J., ‘Synthesis and chiroptical properties of hexa-, octa- and deca-azaborahelicenes: influence of the helicene’s size and of the number of boron atoms’, Chem. Eur. J. 2017, 23, 407–418.
URL http://dx.doi.org/10.1002/chem.201604398

[259]   Sweet, L.; Corbey, J.; Gendron, F.; Autschbach, J.; McNamara, B.; Ziegelgruber, K.; Arrigo, L.; Peper, S.; Schwantes, J., ‘Structure and Bonding Investigation of Plutonium Peroxo-Carbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling’, Inorg. Chem. 2017, 56, 791–801.
URL http://dx.doi.org/10.1021/acs.inorgchem.6b02235

[258]   Xiao, Y.; Liu, W.; Autschbach, J., ‘Relativistic theories of NMR shielding’, in Liu, W. (editor), ‘Handbook of Relativistic Quantum Chemistry’, Springer, Berlin, 2017, 657–692.
URL http://dx.doi.org/10.1007/978-3-642-41611-8_17-1

[257]   Bolvin, H.; Autschbach, J., ‘Relativistic methods for calculating Electron Paramagnetic Resonance (EPR) parameters’, in Liu, W. (editor), ‘Handbook of Relativistic Quantum Chemistry’, Springer, Berlin, 2017, 725–763.
URL http://dx.doi.org/10.1007/978-3-642-41611-8_12-1

[256]   Gendron, F.; Autschbach, J., ‘Ligand NMR chemical shift calculations for paramagnetic metal complexes: 5f1 vs. 5f2 actinides’, J. Chem. Theory Comput. 2016, 12, 5309–5321.
URL http://dx.doi.org/10.1021/acs.jctc.6b00462

[255]   Knecht, S.; Keller, S.; Autschbach, J.; Reiher, M., ‘A nonorthogonal state-interaction approach for matrix product state wave functions’, J. Chem. Theory Comput. 2016, 12, 5881–5894.
URL http://dx.doi.org/10.1021/acs.jctc.6b00889

[254]   Viesser, R. V.; Ducati, Lucas, C.; Autschbach, J.; Tormena, C. F., ‘NMR Spin-Spin Coupling Constants: Bond angle dependence of the sign and magnitude of the vicinal 3JHF coupling’, Phys. Chem. Chem. Phys. 2016, 18, 24119–24128.
URL http://dx.doi.org/10.1039/C6CP04853F

[253]   Krausbeck, F.; Autschbach, J.; Reiher, M., ‘Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen’, J. Phys. Chem. A 2016, 120, 9740–9748.
URL http://dx.doi.org/10.1021/acs.jpca.6b09975

[252]   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.
URL htp://dx.doi.org/10.1021/acs.inorgchem.6b02180

[251]   Abdullayev, Y.; Abbasov, V.; Ducati, L. C.; Talybov, A.; Autschbach, J., ‘Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4]’, ChemistryOpen 2016, 5, 460–469.
URL http://dx.doi.org/10.1002/open.201600066

[250]   Mounce, A. M.; Yasuoka, H.; Koutroulakis, G.; Lee, J. A.; Cho, H.; Gendron, F.; Zurek, E.; Scott, B. L.; Truijlo, J. A.; Slemmons, A. K.; Cross, J. N.; Thompson, J. D.; Kozimor, S. A.; Bauer, E. D.; Autschbach, J.; Clark, D. L., ‘Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6’, Inorg. Chem. 2016, 55, 8371–8380.
URL http://dx.doi.org/10.1021/acs.inorgchem.6b00735

[249]   Greif, A.; Hrobarik, P.; Autschbach, J.; Kaupp, M., ‘Giant Spin-Orbit Effects on 1H and 13C NMR Shifts for Uranium(VI) Complexes Revisited: Role of the Exchange-Correlation Response Kernel, Bonding Analyses, and New Predictions’, Phys. Chem. Chem. Phys. 2016, 18, 30462–30474.
URL http://dx.doi.org/10.1039/C6CP06129J

[248]   Silver, M. A.; Cary, S. K.; Johnson, J. A.; Baumbach, R. E.; Arico, A. A.; Luckey, M.; Urban, M.; Wang, J. C.; Polinski, M. J.; Chemey, A.; Liu, G.; Chen, K.-W.; Van Cleve, S. M.; Marsh, M. L.; Eaton, T. M.; van de Burgt, L. J.; Gray, A. L.; Hobart, D. E.; Hanson, K.; Maron, L.; Gendron, F.; Autschbach, J.; Speldrich, M.; Kögerler, P.; Yang, P.; Braley, J.; Albrecht-Schmitt, T. E., ‘Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state’, Science 2016, 353, aaf3762.
URL http://dx.doi.org/10.1126/science.aaf3762

[247]   Falls, Z.; Zurek, E.; Autschbach, J., ‘Computational prediction and analysis of the 27Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths’, Phys. Chem. Chem. Phys. 2016, 18, 24106–24118.
URL http://dx.doi.org/10.1039/C6CP04260K

[246]   Martin, B.; Autschbach, J., ‘Kohn-Sham Calculations of NMR shifts for paramagnetic 3d metal complexes: Protocols, impact of the delocalization error, and analysis of the curious amide proton shifts of a high-spin iron(II) macrocycle complex’, Phys. Chem. Chem. Phys. 2016, 18, 21051–21068.
URL http://dx.doi.org/10.1039/C5CP07667F

[245]   Rodríguez, J. I.; Uribe-Guerrero, E. A.; Baltazar-Méndez, M. I.; Autschbach, J.; Castillo-Alvarado, F. L.; Gutiérrez-González, I., ‘Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S-Au4’, Chem. Phys. Lett. 2016, 660, 287–294.
URL http://dx.doi.org/10.1016/j.cplett.2016.08.038

[244]   El Sayed Moussa, M.; Chen, H.; Wang, Z.; Srebo, M.; Vanthuyne, N.; Chevance, S.; Roussel, C.; Williams, J. A. G.; Autschbach, J.; Reau, R.; Duan, Z.; Lescop, C.; Crassous, J., ‘Bimetallic gold(I) complexes with ethynyl-helicene and bis-phosphole ligands: understanding the role of aurophillic interaction in their chiroptical properties’, Chem. Eur. J. 2016, 22, 6075–6086.
URL http://dx.doi.org/10.1002/chem.201600126

[243]   Hellou, N.; Jahier-Diallo, C.; Baslé, O.; Srebro-Hooper, M.; Toupet, L.; Roisnel, T.; Caytan, E.; Roussel, C.; Vanthuyne, N.; Autschbach, J.; Mauduit, M.; Crassous, J., ‘Electronic and chiroptical properties of chiral cycloiridiated complexes bearing helicenic NHC ligands’, Chem. Commun. 2016, 52, 9243–9246.
URL http://dx.doi.org/10.1039/c6cc04257k

[242]   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.
URL http://dx.doi.org/10.1002/anie.201601633

[241]   Duignan, T. J.; Autschbach, J., ‘Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes’, J. Chem. Theory Comput. 2016, 12, 3109–3121.
URL http://dx.doi.org/10.1021/acs.jctc.6b00238

[240]   Lukens, W. W.; Speldrich, M.; Yang, P.; Duignan, T. J.; Autschbach, J.; Kögerler, P., ‘The roles of 4f and 5f orbitals in bonding: A magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study’, Dalton Trans. 2016, 45, 11508–11521.
URL http://dx.doi.org/10.1039/C6DT00634E

[239]   Autschbach, J., ‘Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes’, Comments Inorg. Chem. 2016, 36, 215–244.
URL http://dx.doi.org/10.1080/02603594.2015.1121874

[238]   Isla, H.; Srebro-Hooper, M.; Jean, M.; Vanthuyne, N.; Roisnel, T.; Lunkley, J. L.; Muller, G.; Williams, J. A. G.; Autschbach, J.; Crassous, J., ‘Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn2+ binding’, Chem. Commun. 2016, 52, 5932–5935.
URL http://dx.doi.org/10.1039/C6CC01748G

[237]   Bensalah-Ledoux, A.; Pitrat, D.; Reynaldo, T.; Srebro-Hooper, M.; Moore II, B.; Crassous, J.; Autschbach, J.; Guy, S.; Guy, L., ‘Large-scale synthesis of helicene-like molecules for the design of enantiopure thin films with strong chiroptical activity’, Chem. Eur. J. 2016, 22, 3333–3346.
URL http://dx.doi.org/10.1002/chem.201504174

[236]   Hu, Z.; Autschbach, J.; Jensen, L., ‘Simulating Third-order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory’, J. Chem. Theory Comput. 2016, 12, 1294–1304.
URL http://dx.doi.org/10.1021/acs.jctc.5b01060

[235]   Aquilante, F.; Autschbach, J.; Carlson, R. K.; Chibotaru, L. F.; Delcey, M. G.; Vico, L. D.; Fdez. Galván, I.; Ferré, N.; Frutos, L. M.; Gagliardi, L.; Garavelli, M.; Giussani, A.; Hoyer, C. E.; Manni, G. L.; Lischka, H.; Ma, D.; Malmqvist, P.-Ĺ.; Müller, T.; Nenov, A.; Olivucci, M.; Pedersen, T. B.; Peng, D.; Plasser, F.; Pritchard, B.; Reiher, M.; Rivalta, I.; Schapiro, I.; Segarra-Martí, J.; Stenrup, M.; Truhlar, D. G.; Ungur, L.; Valentini, A.; Vancoillie, S.; Veryazov, V.; Vysotskiy, V. P.; Weingart, O.; Zapata, F.; Lindh, R., ‘Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table’, J. Comput. Chem. 2016, 37, 506–541.
URL http://dx.doi.org/10.1002/jcc.24221

[234]   Sutter, K.; Aucar, G. A.; Autschbach, J., ‘Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions’, Chem. Eur. J. 2015, 21, 18138–18155.
URL http://dx.doi.org/10.1002/chem.201502346

[233]   Gendron, F.; Pritchard, B.; Bolvin, H.; Autschbach, J., ‘Single-ion 4f element magnetism: An ab-initio look at Ln(COT)2-’, Dalton Trans. 2015, 44, 19886–19900.
URL http://dx.doi.org/10.1039/C5DT02858B

[232]   Gendron, F.; Sharkas, K.; Autschbach, J., ‘Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles’, J. Phys. Chem. Lett. 2015, 6, 2183–2188.
URL http://dx.doi.org/10.1021/acs.jpclett.5b00932

[231]   Autschbach, J., ‘NMR Calculations for Paramagnetic Molecules and Metal Complexes’, in Dixon, D. A. (editor), ‘Annual Reports in Computational Chemistry’, volume 11, Elsevier, Amsterdam, 2015, 3–36.
URL http://dx.doi.org/10.1016/bs.arcc.2015.09.006

[230]   Srebro, M.; Anger, E.; Moore II, B.; Vanthuyne, N.; Roussel, C.; Reau, R.; Autschbach, J.; Crassous, J., ‘Ruthenium-grafted vinylhelicenes: Chiroptical properties and redox switching’, Chem. Eur. J. 2015, 21, 17100–17115.
URL http://dx.doi.org/10.1002/chem.201502237

[229]   Greif, A.; Hrobarik, P.; Arbuznikov, A.; Autschbach, J.; Kaupp, M., ‘A relativistic quantum-chemical analysis of the trans influence on 1H NMR shifts in square planar Pt(II) complexes’, Inorg. Chem. 2015, 54, 7199–7208.
URL http://dx.doi.org/10.1021/acs.inorgchem.5b00446

[228]   Moore II, B.; Sun, H.; Govind, N.; Kowalski, K.; Autschbach, J., ‘Charge-transfer versus charge-transfer-like excitations revisited’, J. Chem. Theory Comput. 2015, 11, 3305–3320.
URL http://dx.doi.org/10.1021/acs.jctc.5b00335

[227]   Chow, C. Y.; Bolvin, H.; Campbell, V. E.; Guillot, R.; Kampf, J. W.; Wernsdorfer, W.; Gendron, F.; Autschbach, J.; Pecoraro, V. L.; Mallah, T., ‘Assessing the exchange coupling in binuclear lanthanide(III) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative’, Chem. Sci. 2015, 6, 4148–4159.
URL http://dx.doi.org/10.1039/C5SC01029B

[226]   Viesser, R. V.; Ducati, Lucas, C.; Autschbach, J.; Tormena, C. F., ‘Effects of Stereoelectronic Interactions on the Relativistic Spin-Orbit and Paramagnetic Components of the 13C NMR Shielding Tensors of Dihaloethenes’, Phys. Chem. Chem. Phys. 2015, 17, 19315–19324.
URL http://dx.doi.org/10.1039/C5CP02026C

[225]   Saleh, N.; Srebro, M.; Reynaldo, T.; Vanthuyne, N.; Toupet, L.; Chang, V. Y.; Muller, G.; Williams, J. A. G.; Roussel, C.; Autschbach, J.; Crassous, J., ‘Enantio-enriched CPL-active helicene-bipyridine-rhenium complexes’, Chem. Commun. 2015, 51, 3754–3757.
URL http://dx.doi.org/10.1039/c5cc00453e

[224]   Autschbach, J.; Govind, N.; Atta-Fynn, R.; Bylaska, E. J.; Weare, J. H.; de Jong, W. A., ‘Computational tools for predictive modeling of properties in complex actinide systems’, in Dolg, M. (editor), ‘Computational methods in lanthanide and actinide chemistry’, John Wiley & Sons, Chichester, UK, 2015, 299–342.
URL http://dx.doi.org/10.1002/9781118688304.ch12

[223]   Martin, B.; Autschbach, J., ‘Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules’, J. Chem. Phys. 2015, 142, 054108.
URL http://dx.doi.org/10.1063/1.4906318
Erratum ibid. 145 (2016), 049901. http://dx.doi.org/10.1063/1.4959030

[222]   Sharkas, K.; Pritchard, B.; Autschbach, J., ‘Effects from spin-orbit coupling on electron-nucleus hyperfine coupling calculated at the restricted active space level for Kramers doublets’, J. Chem. Theory Comput. 2015, 11, 538–549.
URL http://dx.doi.org/10.1021/ct500988h

[221]   Saleh, N.; Moore II, B.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Williams, J. A. G.; Roussel, C.; Deol, K. K.; Muller, G.; Autschbach, J.; Crassous, J., ‘Acid-base triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes’, Chem. Eur. J. 2015, 21, 1673–1681.
URL http://dx.doi.org/10.1002/chem.201405176

[220]   Gendron, F.; Le Guennic, B.; Autschbach, J., ‘Magnetic properties and electronic structures of Ar3UIV–L complexes with Ar = C5(CH3)4H- or C 5H5- and L = CH 3, NO, and Cl’, Inorg. Chem. 2014, 53, 13174–13187.
URL http://dx.doi.org/10.1021/ic502365h

[219]   Moore II, B.; Azzam, C.-E.; Planchat, A.; Adamo, C.; Autschbach, J.; Jacquemin, D., ‘Electronic Band Shapes Calculated with Optimally-Tuned Range-Separated Hybrid Functionals’, J. Chem. Theory Comput. 2014, 10, 4599–4608.
URL http://dx.doi.org/10.1021/ct500712w

[218]   Autschbach, J., ‘Calculating NMR chemical shifts and J-couplings for heavy-element compounds’, in Meyers, R. A. (editor), ‘Encyclopedia of Analytical Chemistry’, John Wiley & Sons, Chichester, UK, 2014.
URL http://dx.doi.org/10.1002/9780470027318.a9173

[217]   O’Keefe, C.; Johnston, K.; Sutter, K.; Autschbach, J.; Gauvin, R.; Trebosc, J.; Delevoye, L.; Popoff, N.; Taoufik, M.; Oudatchin, K.; Schurko, R., ‘An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR: and Density Functional Theory Calculations’, Inorg. Chem. 2014, 53, 9581–9597.
URL http://dx.doi.org/10.1021/ic501004u

[216]   Hu, Z.; Autschbach, J.; Jensen, L., ‘Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach’, J. Chem. Phys. 2014, 141, 124305.
URL http://dx.doi.org/10.1063/1.4895971

[215]   Gendron, F.; Pritchard, B.; Bolvin, H.; Autschbach, J., ‘Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate’, Inorg. Chem. 2014, 53, 8577–8592.
URL http://dx.doi.org/10.1021/ic501168a

[214]   Autschbach, J.; Srebro, M., ‘Delocalization error and ‘functional tuning’ in Kohn-Sham calculations of molecular properties’, Acc. Chem. Res. 2014, 47, 2592–2602.
URL http://dx.doi.org/10.1021/ar500171t

[213]   Ziegler, T.; Krykunov, M.; Autschbach, J., ‘Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional’, J. Chem. Theory Comput. 2014, 10, 3980–3986.
URL http://dx.doi.org/10.1021/ct500385a

[212]   Zhekova, H.; Krykunov, M.; Autschbach, J.; Ziegler, T., ‘Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes’, J. Chem. Theory Comput. 2014, 10, 3299–3307.
URL http://dx.doi.org/10.1021/ct500292c

[211]   Pritchard, B.; Simpson, S.; Zurek, E.; Autschbach, J., ‘Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum’, J. Chem. Educ. 2014, 91, 1058–1063.
URL http://dx.doi.org/10.1021/ed400902c

[210]   Gendron, F.; Páez-Hernández, D.; Notter, F.-P.; Pritchard, B.; Bolvin, H.; Autschbach, J., ‘Magnetic properties and electronic structure of neptunylVI complexes: Wavefunctions, orbitals, and crystal-field models’, Chem. Eur. J. 2014, 20, 7994–8011.
URL http://dx.doi.org/10.1002/chem.201305039

[209]   Rohwer, L.; Höhn, C.; Autschbach, J.; Bauer, W.; Heinemann, F. W.; Torrell, S. H.; Keller, I.; Shubina, T.; Steffen, J.; ; Zenneck, U., ‘Optically Active Tetra-/tert-/butyl-P5-deltacyclene Epimers: Preparation, Spectroscopy, Dynamic Equilibriums, H-D Exchange, and Transition Metal Complex Chemistry’, Chem. Eur. J. 2014, 20, 5708–5720.
URL http://dx.doi.org/10.1002/chem.201303821

[208]   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.
URL http://dx.doi.org/10.1039/C3SC53442A

[207]   Lucier, B.; Johnston, K.; Xu, W.; Hanson, J.; Senanayake, S.; Yao, S.; Bourassa, M.; Srebro, M.; Autschbach, J.; Schurko, R., ‘Unravelling the Structure of Magnus’ Pink Salt’, J. Am. Chem. Soc. 2014, 136, 1333–1351.
URL http://dx.doi.org/10.1021/ja4076277

[206]   Sun, H.; Autschbach, J., ‘Electronic energy gaps for π-conjugated oligomers and polymers calculated with density functional theory’, J. Chem. Theory Comput. 2014, 10, 1035–1047.
URL http://dx.doi.org/10.1021/ct4009975

[205]   Jacquemin, D.; Moore II, B.; Planchat, A.; Adamo, C.; Autschbach, J., ‘Performance of an Optimally-Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies’, J. Chem. Theory Comput. 2014, 10, 1677–1685.
URL http://dx.doi.org/10.1021/ct5000617

[204]   Anger, E.; Srebro, M.; Vanthuyne, N.; Roussel, C.; Toupet, L.; Autschbach, J.; Reau, R.; Crassous, J., ‘Helicene-grafted vinyl-and carbene-osmium complexes: an example of acid-base chiroptical switching’, Chem. Commun. 2014, 50, 2854–2856.
URL http://dx.doi.org/10.1039/C3CC47825D

[203]   Autschbach, J., ‘Relativistic calculations of magnetic resonance parameters: Background and some recent developments’, Phil. Trans. R. Soc. A 2014, 372, 20120489.
URL http://dx.doi.org/10.1098/rsta.2012.0489

[202]   Goetz, A.; Autschbach, J.; Visscher, L., ‘Calculation of nuclear spin-spin coupling constants using frozen density embedding’, J. Chem. Phys. 2014, 140, 104107.
URL http://dx.doi.org/10.1063/1.4864053

[201]   Moore II, B.; Autschbach, J., ‘Longest-wavelength electronic excitations of linear cyanines: The role of electron delocalization and of approximations in time-dependent density functional theory’, J. Chem. Theory Comput. 2013, 9, 4991–5003.
URL http://dx.doi.org/10.1021/ct400649r

[200]   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.
URL http://dx.doi.org/10.1126/science.1243200

[199]   El Sayed Moussa, M.; Srebro, M.; Anger, E.; Vanthuyne, N.; Roussel, C.; Lescop, C.; Autschbach, J.; Crassous, J., ‘Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents’, Chirality 2013, 25, 455–465.
URL http://dx.doi.org/10.1002/chir.22201

[198]   Shen, C.; Anger, E.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Roussel, C.; Autschbach, J.; Reau, R.; Crassous, J., ‘Diastereo- and enantioselective synthesis of organometallic bis(helicene)s by a combination of CH activation and dynamic isomerization’, Chem. Eur. J. 2013, 19, 16722–16728.
URL http://dx.doi.org/10.1002/chem.201302479

[197]   Srebro, M.; Autschbach, J., ‘Computational Analysis of 4749Ti NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure–bonding–property relations’, Chem. Eur. J. 2013, 19, 12018–12033.
URL http://dx.doi.org/10.1002/chem.201301301

[196]   Autschbach, J., ‘The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation’, Mol. Phys. 2013, 111, 2544–2554.
URL http://dx.doi.org/10.1080/00268976.2013.796415

[195]   Wach, A.; Chen, J.; Falls, Z.; Lonie, D.; Mojica, E.-R.; Aga, D.; Autschbach, J.; Zurek, E., ‘Determination of the Structures of Molecularly Imprinted Polymers and Xerogels Using an Automated Stochastic Approach’, Anal. Chem. 2013, 85, 8577–8584.
URL http://dx.doi.org/10.1021/ac402004z

[194]   Sun, H.; Autschbach, J., ‘Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor/acceptor chromophores’, ChemPhysChem 2013, 14, 2450–2461.
URL http://dx.doi.org/10.1002/cphc.201300256

[193]   Autschbach, J., ‘Calculating electronic optical activity of coordination compounds’, in Poeppelmeier, K.; Reedijk, J. (editors), ‘Comprehensive Inorganic Chemistry II’, volume 9, Elsevier, Oxford, UK, 2013, 407–426.
URL http://dx.doi.org/10.1016/B978-0-08-097774-4.00917-7

[192]   Simpson, S.; Autschbach, J.; Zurek, E., ‘Computational Modeling of Optical Rotation of Amino Acids’, J. Chem. Educ. 2013, 90, 656–660.
URL http://dx.doi.org/10.1021/ed300680g

[191]   Badu, S.; Truflandier, L. A.; Autschbach, J., ‘Quadrupolar NMR Spin Relaxation Calculated Using Ab-initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution’, J. Chem. Theory Comput. 2013, 9, 4074–4086.
URL http://dx.doi.org/10.1021/ct400419s

[190]   Pandrala, M.; Li, F.; Wallace, L.; Steel, P. J.; Moore II, B.; Autschbach, J.; Collins, J. G.; Keene, F. R., ‘Iridium(III) Complexes containing 1,10-Phenanthroline and Derivatives - Synthetic, Stereochemical and Structural Studies, and their Antimicrobial Activity’, Aust. J. Chem. 2013, 66, 1065–1073.
URL http://dx.doi.org/10.1071/CH13264

[189]   Autschbach, J., ‘Relativistic effects on NMR parameters’, in Contreras, R. H. (editor), ‘High Resolution Nuclear Magnetic Resonance Parameters for Understanding Molecules and their Electronic Structure’, volume 3 of Science & Technology of Atomic, Molecular, Condensed Matter & Biological Systems, Elsevier, Amsterdam, 2013, 69–117.
URL http://dx.doi.org/10.1016/B978-0-444-59411-2.00004-6

[188]   Vandendriessche, S.; Van Cleuvenbergen, S.; Willot, P.; Hennrich, G.; Srebro, M.; Valev, V.; Koeckelberghs, G.; Clays, K.; Autschbach, J.; Verbiest, T., ‘Giant Faraday rotation in mesogenic organic molecules’, Chem. Mater. 2013, 25, 1139–1143.
URL http://dx.doi.org/10.1021/cm4004118

[187]   Vreshch, V.; Moussa, M. E. S.; Nohra, B.; Srebro, M.; Vanthuyne, N.; Roussel, C.; Autschbach, J.; Crassous, J.; Lescop, C.; Reau, R., ‘Assembly of Helicene-capped N,P,N,P,N-helicands within CuI-Helicates: Impacting Chiroptical Properties by Ligand-Ligand Charge Transfer’, Angew. Chem. Int. Ed. 2013, 52, 1968–1972.
URL http://dx.doi.org/10.1002/anie.201207251

[186]   Verma, P.; Autschbach, J., ‘Relativistic density functional calculations of hyperfine coupling with variational versus perturbational treatment of spin-orbit coupling’, J. Chem. Theory Comput. 2013, 9, 1932–1948.
URL http://dx.doi.org/10.1021/ct301114z

[185]   Sun, H.; Tian, X.; Autschbach, J.; Yuan, Y.; Sun, J.; Liu, X.; Cao, H.; Chen, C., ‘Spirooxazine-based Multifunctional Molecular Switches with Tunable Photochromism and Nonlinear Optical Response’, J. Mater. Chem. C 2013, 1, 5779–5790.
URL http://dx.doi.org/10.1039/C3TC31131G

[184]   Verma, P.; Autschbach, J., ‘Variational versus perturbational treatment of spin-orbit coupling in relativistic density functional calculations of electronic g-factors: Effects from spin-polarization and exact exchange’, J. Chem. Theory Comput. 2013, 9, 1052–1067.
URL http://dx.doi.org/10.1021/ct3009864

[183]   Rezsnyak, C. E.; Autschbach, J.; Atwood, J. D.; Moncho, S., ‘Reactions of Gold(III) Complexes with Alkenes in Aqueous Media: Generation of a bis-(β-hydroxyalkyl)gold(III) Complex’, J. Coord. Chem. 2013, 66, 1153–1165.
URL http://dx.doi.org/10.1080/00958972.2013.773428

[182]   Rodriguez, J. I.; Baltazar-Mendez, M. I.; Autschbach, J.; Castillo-Alvarado, F. L., ‘Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects’, Eur. Phys. J. D 2013, 67, 109–115.
URL http://dx.doi.org/10.1140/epjd/e2013-30570-3

[181]   Anger, E.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Rigaut, S.; Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘Ruthenium-vinylhelicenes: remote metal-based tuning and redox switching of the chiroptical properties of a helicene core’, J. Am. Chem. Soc. 2012, 134, 15628–15631.
URL http://dx.doi.org/10.1021/ja304424t

[180]   Refaely-Abramson, S.; Sharifzadeh, S.; Govind, N.; Autschbach, J.; Neaton, J. B.; Baer, R.; Kronik, L., ‘Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional’, Phys. Rev. Lett. 2012, 109, 226405–5.
URL http://dx.doi.org/10.1103/PhysRevLett.109.226405

[179]   Stein, T.; Autschbach, J.; Govind, N.; Kronik, L.; Baer, R., ‘Curvature and frontier orbital energies in density functional theory’, J. Phys. Chem. Lett. 2012, 3, 3740–3744.
URL http://dx.doi.org/10.1021/jz3015937

[178]   Moore II, B.; Srebro, M.; Autschbach, J., ‘Analysis of optical activity in terms of bonds and lone-pairs: The exceptionally large optical rotation of norbornenone’, J. Chem. Theory Comput. 2012, 8, 4336–4346.
URL http://dx.doi.org/10.1021/ct300839y

[177]   Autschbach, J.; Sutter, K.; Truflandier, L. A.; Brendler, E.; Wagler, J., ‘Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes’, Chem. Eur. J. 2012, 18, 12803–12813.
URL http://dx.doi.org/10.1002/chem.201200746
Corrigendum: ibid, page 15903.

[176]   Sutter, K.; Autschbach, J., ‘Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes’, J. Am. Chem. Soc. 2012, 134, 13374–13385.
URL http://dx.doi.org/10.1021/ja3040762

[175]   Autschbach, J.; Peng, D.; Reiher, M., ‘Two-component relativistic calculations of electric-field gradients using exact decoupling methods: Spin-orbit and picture-change effects’, J. Chem. Theory Comput. 2012, 8, 4239–4248.
URL http://dx.doi.org/10.1021/ct300623j

[174]   Li, Z.; Boyarskikh, V.; Hansen, J.; Autschbach, J.; Musaev, D.; Davies, H., ‘Scope and Mechanistic Analysis of the Enantioselective Synthesis of Allenes by Rhodium-Catalyzed Tandem Ylide Formation / [2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Propargylic Alcohols’, J. Am. Chem. Soc. 2012, 134, 15497–15504.
URL http://dx.doi.org/10.1021/ja3061529

[173]   Pritchard, B.; Autschbach, J., ‘Theoretical Investigation of paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand-Metal Bonding’, Inorg. Chem. 2012, 51, 8340–8351.
URL http://dx.doi.org/10.1021/ic300868v

[172]   Moore II, B.; Autschbach, J., ‘Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling’, ChemistryOpen 2012, 1, 184–194.
URL http://dx.doi.org/10.1002/open.201200020

[171]   Autschbach, J., ‘Perspective: Relativistic Effects’, J. Chem. Phys. 2012, 136, 150902.
URL http://dx.doi.org/10.1063/1.3702628

[170]   Srebro, M.; Autschbach, J., ‘Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient’, J. Phys. Chem. Lett. 2012, 3, 576–581.
URL http://dx.doi.org/10.1021/jz201685r

[169]   Autschbach, J., ‘Orbitals – Some fiction and some facts’, J. Chem. Educ. 2012, 89, 1032–1040.
URL http://dx.doi.org/10.1021/ed200673w

[168]   Mullin, J. M.; Autschbach, J.; Schatz, G. C., ‘Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies’, Comput. Theor. Chem. 2012, 987, 32–41.
URL http://dx.doi.org/10.1016/j.comptc.2011.08.027

[167]   Aquino, F.; Pritchard, B.; Autschbach, J., ‘Scalar relativistic computations and localized orbital analysis of nuclear hyperfine coupling and paramagnetic NMR chemical shifts’, J. Chem. Theory Comput. 2012, 8, 598–609.
URL http://dx.doi.org/10.1021/ct2008507

[166]   Srebro, M.; Autschbach, J., ‘Tuned Range-Separated Time-Dependent Density Functional Theory applied to Optical Rotation’, J. Chem. Theory Comput. 2012, 8, 245–256.
URL http://dx.doi.org/10.1021/ct200764g

[165]   Autschbach, J., ‘Ab initio electronic circular dichroism and optical rotatory dispersion: From Organic Molecules to Transition Metal Complexes’, in Berova, N.; Polavarapu, P. L.; Nakanishi, K.; Woody, R. W. (editors), ‘Comprehensive Chiroptical Spectroscopy’, volume 1: Instrumentation, Methodologies, and Theoretical Simulations, John Wiley & Sons, New York, 2012, 593–642.
URL http://onlinelibrary.wiley.com/doi/10.1002/9781118120187.ch21/summary

[164]   Autschbach, J., ‘Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors’, ChemPhysChem 2011, 12, 3224–3235.
URL http://dx.doi.org/10.1002/cphc.201100225

[163]   Anger, E.; Rudolph, M.; Norel, L.; Zrig, S.; Shen, C.; Vanthuyne, N.; Toupet, L.; Williams, J. A. G.; Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘Multifunctional and reactive enantiopure organometallic helicenes: Tuning chiroptical properties by structural variations of mono- and bis-(platinahelicene)s’, Chem. Eur. J. 2011, 17, 14178–14198.
URL http://dx.doi.org/10.1002/chem.201101866

[162]   Srebro, M.; Govind, N.; de Jong, W. A.; Autschbach, J., ‘Optical Rotation calculated with Time-Dependent Density Functional Theory: The OR45 benchmark’, J. Phys. Chem. A 2011, 115, 10930–10949.
URL http://pubs.acs.org/doi/abs/10.1021/jp2055409

[161]   Autschbach, J., ‘Book Review: Computational Spectroscopy. Methods, Experiments and Applications, edited by J. Gruneberg, Wiley-VCH, Weinheim. 2010.’, Chirality 2011, 24, 96.
URL http://dx.doi.org/10.1002/chir.21973

[160]   Aquino, F.; Govind, N.; Autschbach, J., ‘Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals’, J. Chem. Theory Comput. 2011, 7, 3278–3292.
URL http://dx.doi.org/10.1021/ct200408j

[159]   Rudolph, M.; Ziegler, T.; Autschbach, J., ‘Time–dependent density functional theory applied to ligand–field excitations and their circular dichroism in some transition metal complexes’, Chem. Phys. 2011, 391, 92–100.
URL http://dx.doi.org/10.1016/j.chemphys.2011.03.022

[158]   Rudolph, M.; Autschbach, J., ‘Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes’, J. Phys. Chem. A 2011, 115, 14677–14686.
URL http://dx.doi.org/10.1021/jp2093725

[157]   Autschbach, J.; Patchkovskii, S.; Pritchard, B., ‘Calculation of hyperfine tensors and paramagnetic NMR shifts using the relativistic zeroth-order regular approximation and density functional theory’, J. Chem. Theory Comput. 2011, 7, 2175–2188.
URL http://dx.doi.org/10.1021/ct200143w

[156]   Le Guennic, B.; Autschbach, J., ‘[Pt@Pb12]2- – A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters’, Can. J. Chem. 2011, 89, 814–821.
URL http://dx.doi.org/10.1139/v11-054

[155]   Sutter, K.; Truflandier, L. A.; Autschbach, J., ‘NMR J–coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic density functional theory’, ChemPhysChem 2011, 12, 1448–1455.
URL http://dx.doi.org/10.1002/cphc.201000997

[154]   Truflandier, L. A.; Sutter, K.; Autschbach, J., ‘Solvent effects and Dynamic Averaging of the 195Pt NMR shielding in Cisplatin Derivatives’, Inorg. Chem. 2011, 50, 1723–1732.
URL http://dx.doi.org/10.1021/ic102174b

[153]   Autschbach, J.; Pritchard, B., ‘Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: Expectation value versus linear response approaches’, Theor. Chem. Acc. 2011, 129, 453–466.
URL http://dx.doi.org/10.1007/s00214-010-0880-x

[152]   Hansen, J.; Gregg, T.; Ovalles, S.; Lian, Y.; Autschbach, J.; Davies, H., ‘On the Mechanism and Selectivity of the Combined C–H Activation / Cope Rearrangement’, J. Am. Chem. Soc. 2011, 133, 5076–5085.
URL http://dx.doi.org/10.1021/ja9096863

[151]   Autschbach, J.; Nitsch-Velasquez, L.; Rudolph, M., ‘Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules’, Top. Curr. Chem. 2011, 298, 1–98.
URL http://dx.doi.org/10.1007/128_2010_72

[150]   Rodriguez, J. I.; Autschbach, J.; Castillo-Alvarado, F. L.; Baltazar-Mendez, M. I., ‘Size evolution study of ‘molecular’ and ‘atom-in-cluster’ polarizabilities of medium-size gold clusters’, J. Chem. Phys. 2011, 135, 034109.
URL http://dx.doi.org/10.1063/1.3607989

[149]   Anger, E.; Rudolph, M.; Shen, C.; Vanthuyne, N.; Toupet, L.; Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘From Hetero- to Homo-chiral Bis(metallahelicene)s based on a Pt(III)-Pt(III) Bonded Scaffold: Isomerisation, Structure and Chiroptical Properties’, J. Am. Chem. Soc. 2011, 133, 3800–3803.
URL http://dx.doi.org/10.1021/ja200129y

[148]   Zurek, E.; Autschbach, J., ‘Density functional calculations of NMR chemical shifts in carbon nanotubes’, in Bichoutskaia, E. (editor), ‘Computational Nanoscience’, volume 3 of Theoretical and Computational Chemistry, Royal Society of Chemistry, London, 2011, 279–306.
URL http://www.rsc.org/shop/books/2011/9781849731331.asp

[147]   Truflandier, L. A.; Brendler, E.; Wagler, J.; Autschbach, J., ‘29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal Si Interaction’, Angew. Chem. Int. Ed. 2011, 50, 255–259.
URL http://dx.doi.org/10.1002/anie.201005431

[146]   Rudolph, M.; Autschbach, J., ‘Calculation of Optical Rotatory Dispersion and Electronic Circular Dichroism for Tris–Bidentate group 8 and 9 metal complexes, with emphasis on exciton coupling’, J. Phys. Chem. A 2011, 115, 2635–2649.
URL http://dx.doi.org/10.1021/jp111484z

[145]   O’Dell, L.; Schurko, R.; Harris, K.; Autschbach, J.; Ratcliffe, C., ‘Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-state 14N NMR and DFT Study’, J. Am. Chem. Soc. 2011, 133, 527–546.
URL http://dx.doi.org/10.1021/ja108181y

[144]   Hansen, J. H.; Parr, B. T.; Pelphrey, P.; Jin, Q.; Autschbach, J.; Davies, H. M. L., ‘Rhodium(II)-Catalyzed Cross-Coupling of Diazo Compounds’, Angew. Chem. Int. Ed. 2011, 50, 2544–2548.
URL http://dx.doi.org/10.1002/anie.201004923

[143]   Mojica, E.; Autschbach, J.; Bright, F. V.; Aga, D., ‘Synthesis and Evaluation of Tetracycline Imprinted Xerogels: Comparison of Experiment and Computational Modeling’, Anal. Chim. Acta 2011, 684, 72–80.
URL http://dx.doi.org/10.1016/j.aca.2010.11.005

[142]   Zheng, S.; Autschbach, J., ‘Modeling of heavy atom – ligand NMR spin-spin coupling in solution: Molecular dynamics study and natural bond orbital analysis of Hg–C J–coupling constants’, Chem. Eur. J. 2011, 17, 161–173.
URL http://dx.doi.org/10.1002/chem.201001343

[141]   Mojica, E.; Autschbach, J.; Bright, F. V.; Aga, D., ‘Tetracycline speciation during molecular imprinting in xerogels results in class-selective binding’, Analyst 2011, 136, 749–755.
URL http://dx.doi.org/10.1039/C0AN00707B

[140]   Zurek, E.; Autschbach, J., ‘Ab-Initio NMR Computations for Carbon Nanotubes’, in Nalwa, H. S. (editor), ‘Encyclopedia of Nanoscience and Nanotechnology’, volume 11, American Scientific Publishers, Stevenson Ranch, CA, 2nd edition, 2011, 59–73.
URL http://www.aspbs.com/enn.html

[139]   Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C., ‘Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles’, in Reimers, J. R. (editor), ‘Computational methods for large systems’, John Wiley & Sons, Singapore, 2011, 493–514.
URL http://dx.doi.org/10.1002/9780470930779.ch15

[138]   Briones, J. F.; Hansen, J.; Hardcastle, K.; Autschbach, J.; Davies, H. M. L., ‘Highly Enantioselective Rh2(S-DOSP)4-Catalyzed Cyclopropenation of Alkynes with Styryldiazoacetates’, J. Am. Chem. Soc. 2010, 132, 17211–17215.
URL http://dx.doi.org/10.1021/ja106509b

[137]   Moncho, S.; Autschbach, J., ‘Molecular Orbital Analysis of the Inverse Halogen Dependence of Nuclear Magnetic Shielding in LaX3, X = F, Cl, Br, I’, Magn. Reson. Chem. 2010, 48, S76–85.
URL http://dx.doi.org/10.1002/mrc.2632

[136]   Nitsch-Velasquez, L.; Autschbach, J., ‘Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents’, Chirality 2010, 22, E81–E95.
URL http://dx.doi.org/10.1002/chir.20863

[135]   Aquino, F.; Govind, N.; Autschbach, J., ‘Electric field gradients calculated from two–component relativistic density functional theory including spin–orbit coupling’, J. Chem. Theory Comput. 2010, 6, 2669–2686.
URL http://dx.doi.org/10.1021/ct1002847

[134]   Baev, A.; Autschbach, J.; Boyd, B.; Prasad, P., ‘Microscopic Cascading of Second-Order Molecular Nonlinearity: New Design Principles for Enhancing Third-Order Nonlinearity’, Opt. Express 2010, 18, 8713–8721.
URL http://dx.doi.org/10.1364/OE.18.008713

[133]   Autschbach, J.; King, H. F., ‘Analyzing molecular static linear response properties with perturbed localized orbitals’, J. Chem. Phys. 2010, 133, 044109.
URL http://dx.doi.org/10.1063/1.3455709

[132]   Rinkevicius, Z.; Autschbach, J.; Baev, A.; Swihart, M.; Ĺgren, H.; Prasad, P., ‘Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters’, J. Phys. Chem. A 2010, 114, 7590–7594.
URL http://dx.doi.org/10.1021/jp102438m

[131]   Pritchard, B.; Autschbach, J., ‘Calculation of Vibrationally Resolved Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-b-Hydrindanone’, ChemPhysChem 2010, 11, 2409–2415.
URL http://dx.doi.org/10.1002/cphc.201000054

[130]   Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C., ‘Theoretical Studies of Surface Enhanced Hyper-Raman Spectroscopy: The Chemical Enhancement Mechanism’, J. Chem. Phys. 2010, 133, 054103.
URL http://dx.doi.org/10.1063/1.3456544

[129]   Autschbach, J., ‘Relativistic effects on magnetic resonance parameters and other properties of inorganic molecules and metal complexes’, in Barysz, M.; Ishikawa, Y. (editors), ‘Relativistic Methods for Chemists’, volume 10 of Challenges and Advances in Computational Chemistry and Physics, Springer, Dordrecht, 2010, 521–598.
URL http://dx.doi.org/10.1007/978-1-4020-9975-5_12

[128]   Graule, S.; Rudolph, M.; Shen, W.; Williams, J. A. G.; Lescop, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘Assembly of π–Conjugated Phosphole Azahelicene Derivatives into Chiral Coordination Complexes: An Experimental and Theoretical Study’, Chem. Eur. J. 2010, 16, 5976–6005.
URL http://dx.doi.org/10.1002/chem.200903234

[127]   Autschbach, J.; Zheng, S.; Schurko, R. W., ‘Analysis of Electric Field Gradient Tensors at Quadrupolar Nuclei in Common Structural Motifs’, Concepts Magn. Reson. A 2010, 36A, 84–126.
URL http://dx.doi.org/10.1002/cmr.a.20155

[126]   Truflandier, L. A.; Autschbach, J., ‘Probing the Solvent Shell with 195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtII and PtIV Anionic Complexes in Aqueous Solution’, J. Am. Chem. Soc. 2010, 132, 3472–3483.
URL http://dx.doi.org/10.1021/ja9096863

[125]   Moncho, S.; Autschbach, J., ‘Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds’, J. Chem. Theory Comput. 2010, 6, 223–234.
URL http://dx.doi.org/10.1021/ct900535d

[124]   Norel, L.; Rudolph, M.; Vanthuyne, N.; Williams, J. A. G.; Lescop, C.; Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘Metallahelicenes: Easily Accessible Helicene Derivatives with Large and Tunable Chiroptical Properties’, Angew. Chem. Int. Ed. 2010, 49, 99–102.
URL http://dx.doi.org/10.1002/anie.200905099

[123]   Fan, J.; Autschbach, J.; Ziegler, T., ‘Electronic Structure and Circular Dichroism of Tris(phenanthroline) and Tris(bipyridyl) Metal Complexes within Density Functional Theory’, Inorg. Chem. 2010, 49, 1355–1362.
URL http://dx.doi.org/10.1021/ic9011586

[122]   Autschbach, J., ‘Computing chiroptical properties with first–principles theoretical methods: Background and illustrative examples’, Chirality 2009, 21, E116–E152.
URL http://dx.doi.org/10.1002/chir.20789

[121]   Hammond, J. R.; Govind, N.; Kowalski, K.; Autschbach, J.; Xantheas, S. S., ‘Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals’, J. Chem. Phys. 2009, 131, 214103.
URL http://dx.doi.org/10.1063/1.3263604

[120]   Autschbach, J., ‘Charge–transfer excitations and time–dependent density functional theory: Problems and some proposed solutions’, ChemPhysChem 2009, 10, 1757–1760.
URL http://dx.doi.org/10.1002/cphc.200900268

[119]   Autschbach, J., ‘Magnitude of finite nucleus size effects in relativistic density functional computations of indirect NMR nuclear spin–spin coupling tensors’, ChemPhysChem 2009, 10, 2274–2283.
URL http://dx.doi.org/10.1002/cphc.200900271

[118]   Zurek, E.; Autschbach, J., ‘NMR computations for carbon nanotubes from first principles: Present status and future directions’, Int. J. Quantum Chem. 2009, 109, 3343–3367.
URL http://dx.doi.org/10.1002/qua.22211

[117]   Hansen, J.; Li, B.; Dikarev, E.; Autschbach, J.; Davies, H., ‘Combined Experimental and Computational Studies of Heterobimetallic Bi–Rh Paddlewheel Carboxylates as Catalysts for Metal Carbenoid Transformations’, J. Org. Chem. 2009, 74, 6564–6571.
URL http://dx.doi.org/10.1021/jo900998s

[116]   Hansen, J.; Autschbach, J.; Davies, H., ‘Computational study on the selectivity of donor/acceptor–substituted rhodium carbenoids’, J. Org. Chem. 2009, 74, 6555–6563.
URL http://dx.doi.org/10.1021/jo9009968

[115]   Bryce, D.; Autschbach, J., ‘Relativistic Hybrid Density Functional Calculations of Indirect Nuclear Spin-Spin Coupling Tensors. Comparison with Experiment for Diatomic Alkali Metal Halides’, Can. J. Chem. 2009, 87, 927–941.
URL http://dx.doi.org/10.1139/V09-040

[114]   Devarajan, A.; Gaenko, A.; Autschbach, J., ‘Two–component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation’, J. Chem. Phys. 2009, 130, 194102.
URL http://dx.doi.org/10.1063/1.3123765

[113]   Autschbach, J.; Zheng, S., ‘Relativistic computations of NMR parameters from first principles: Theory and applications’, Annu. Rep. NMR Spectrosc. 2009, 67, 1–95.
URL http://dx.doi.org/10.1016/S0066-4103(09)06701-5

[112]   Le Guennic, B.; Floyd, T.; Galan, B. R.; Autschbach, J.; Keister, J. B., ‘Paramagnetic Effects on the NMR Spectra of “Diamagnetic” Ruthenium(bis-phosphine)(bissemiquinone) Complexes’, Inorg. Chem. 2009, 48, 5504–5511.
URL http://dx.doi.org/10.1021/ic802302v

[111]   Sutrisno, A.; Lo, A. Y. H.; Tang, J. A.; Dutton, J. L.; Farrar, G. J.; Ragogna, P. J.; Zheng, S.; Autschbach, J.; Schurko, R. W., ‘Experimental and Theoretical Investigations of Selenium Chemical Shielding Tensors in Se-N Heterocycles’, Can. J. Chem. 2009, 87, 1546–1564.
URL http://dx.doi.org/10.1139/V09-100

[110]   Graule, S.; Rudolph, M.; Vanthuyne, N.; Autschbach, J.; Roussel, C.; Crassous, J.; Reau, R., ‘Metal-bis(Helicene) Assemblies Incorporating π-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation’, J. Am. Chem. Soc. 2009, 131, 3183–3185.
URL http://dx.doi.org/10.1021/ja809396f

[109]   Rossini, A. J.; Mills, R. W.; Briscoe, G. A.; Norton, E. L.; Geier, S. J.; Hung, I.; Zheng, S.; Autschbach, J.; Schurko, R. W., ‘Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes’, J. Am. Chem. Soc. 2009, 131, 3317–3330.
URL http://dx.doi.org/10.1021/ja808390a

[108]   Kumar, S.; Helt, J.-C. P.; Autschbach, J.; Detty, M. R., ‘A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids’, Organometallics 2009, 28, 3426–3436.
URL http://dx.doi.org/10.1021/om900134p

[107]   Ziegler, T.; Seth, M.; Krykunov, M.; Autschbach, J.; Wang, F., ‘Are Charge Transfer Transitions Really too Difficult for Standard Density Functionals or are They Just a Problem for Time-Dependent Density Functional Theory Based on a Linear Response Approach?’, J. Mol. Struct. THEOCHEM 2009, 914, 106–109.
URL http://dx.doi.org/10.1016/j.theochem.2009.04.021

[106]   Kundrat, M. D.; Autschbach, J., ‘Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics’, J. Chem. Theory Comput. 2009, 5, 1051–1060.
URL http://dx.doi.org/10.1021/ct8005216

[105]   Zurek, E.; Pickard, C.; Autschbach, J., ‘A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single–Walled Carbon Nanotubes’, J. Phys. Chem. A 2009, 113, 4117–4124.
URL http://dx.doi.org/10.1021/jp810523x

[104]   Ziegler, T.; Seth, M.; Krykunov, M.; Autschbach, J.; Wang, F., ‘On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.’, J. Chem. Phys. 2009, 130, 154102.
URL http://dx.doi.org/10.1063/1.3114988

[103]   Nicu, V. P.; Autschbach, J.; Baerends, E. J., ‘Enhancement of IR and VCD intensities due to charge transfer’, Phys. Chem. Chem. Phys. 2009, 11, 1526–1538.
URL http://dx.doi.org/10.1039/B816151H

[102]   Kundrat, M. D.; Autschbach, J., ‘Ab-initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics’, J. Chem. Theory Comput. 2008, 4, 1902–1914.
URL http://dx.doi.org/10.1021/ct8002767

[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. 2008, 46, S48–S55.
URL http://dx.doi.org/10.1002/mrc.2289

[100]   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’, Inorg. Chem. 2008, 47, 11656–11668.
URL http://dx.doi.org/10.1021/ic801229c

[99]    Ziegler, T.; Seth, M.; Krykunov, M.; Autschbach, J., ‘A revised electronic hessian for approximate time–dependent density functional theory’, J. Chem. Phys. 2008, 129, 184114.
URL http://dx.doi.org/10.1063/1.3009622

[98]    Boshaalaa, A. M. A.; Simpson, S. J.; Autschbach, J.; Zheng, S., ‘Synthesis and Characterisation of the Trihalophosphine Compounds of Ruthenium [RuX2(η6-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(η6-cymene)(PF3)], [RuBr2(η6-cymene)(PF2{NMe2})], and [RuI2(η6-cymene)(P{NMe2}3)]’, Inorg. Chem. 2008, 47, 9279–9292.
URL http://dx.doi.org/10.1021/ic800611h

[97]    Seth, M.; Ziegler, T.; Autschbach, J., ‘Application of magnetically perturbed time–dependent density functional theory to magnetic circular dichroism. III. Temperature–dependent magnetic circular dichroism induced by spin–orbit coupling’, J. Chem. Phys. 2008, 129, 104105.
URL http://dx.doi.org/10.1063/1.2976568

[96]    Banerjee, A.; Autschbach, J.; Chakrabarti, A., ‘Time dependent density functional theory calculation of the van der Waals coefficient C6 of alkali-metal atoms Li, Na, K, alkali dimers Li2, Na2, K2 and sodium clusters Nan; and fullerene C60’, Phys. Rev. A 2008, 78, 032704–9.
URL http://dx.doi.org/10.1103/PhysRevA.78.032704

[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.
URL http://dx.doi.org/10.1063/1.2969100
Erratum ibid. 130 (2009), 209901. http://dx.doi.org/10.1063/1.3131724

[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.
URL http://dx.doi.org/10.1021/jp803180v

[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.
URL http://dx.doi.org/10.1021/ja078257l

[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.
URL http://dx.doi.org/10.1002/chir.20547

[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.
URL http://dx.doi.org/10.1021/nn800022d

[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, 9267–9271.
URL http://dx.doi.org/10.1021/jp800873c

[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.
URL http://dx.doi.org/10.1063/1.2933550

[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.
URL http://dx.doi.org/10.1063/1.2905235

[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.
URL http://dx.doi.org/10.1063/1.2901967

[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.
URL http://dx.doi.org/10.1021/cm0717763

[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.
URL http://dx.doi.org/10.1002/cphc.200700628

[84]    Calitree, B.; Donnelly, D. J.; Holt, J. J.; Gannon, M. K.; 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.
URL http://dx.doi.org/10.1021/om700846m

[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.
URL http://dx.doi.org/10.1063/1.2806990

[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.
URL http://dx.doi.org/10.1063/1.2836022

[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.
URL http://dx.doi.org/10.1063/1.2836021

[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.
URL http://dx.doi.org/10.1063/1.2768533

[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.
URL http://dx.doi.org/10.1063/1.2827000

[78]    Autschbach, J., ‘Computation of Optical Rotation using Time–Dependent Density Functional Theory’, Comput. Lett. 2007, 3, 131–150.
URL http://dx.doi.org/10.1163/157404007782913327

[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.
URL http://dx.doi.org/10.1021/ed084p1840

[76]    Autschbach, J., ‘Analyzing molecular properties calculated with two–component relativistic methods using spin–free Natural Bond Orbitals: NMR spin–spin coupling constants’, J. Chem. Phys. 2007, 127, 124106.
URL http://dx.doi.org/10.1063/1.2768363

[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.
URL http://dx.doi.org/10.1021/ja073166+

[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.
URL http://dx.doi.org/10.1021/ja072090e

[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.
URL http://dx.doi.org/10.1021/ic700557m

[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.
URL http://dx.doi.org/10.1063/1.2749505

[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.
URL http://dx.doi.org/10.1021/ja069110h

[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.
URL http://dx.doi.org/10.1016/j.ccr.2007.02.012

[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.
URL http://dx.doi.org/10.1021/jp0713817

[68]    Baev, A.; Samoc, M.; Prasad, P. N.; Krykunov, M.; Autschbach, J., ‘A Quantum Chemical Approach to the Design of Chiral Negative Index Materials’, Opt. Express 2007, 15, 5730–5741.
URL http://dx.doi.org/10.1364/OE.15.005730

[67]    Mort, B. C.; Autschbach, J., ‘Vibrational corrections to magneto–optical rotation’, J. Phys. Chem. A 2007, 111, 5563–5571.
URL http://dx.doi.org/10.1021/jp070448n

[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.
URL http://dx.doi.org/10.1063/1.2735301

[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. Theory Comput. 2007, 3, 434–447.
URL http://dx.doi.org/10.1021/ct600283t

[64]    Mort, B. C.; Autschbach, J., ‘Temperature Dependence of the Optical Rotation in Six Bicyclic Organic Molecules Calculated by Vibrational Averaging’, ChemPhysChem. 2007, 8, 605–616.
URL http://dx.doi.org/10.1002/cphc.200600757

[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.
URL http://dx.doi.org/10.1063/1.2423007

[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.
URL http://dx.doi.org/10.1021/ed084p156

[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.
URL http://dx.doi.org/10.1063/1.2388266

[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.
URL http://dx.doi.org/10.1021/jp064540f

[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.
URL http://dx.doi.org/10.1002/chem.200600488

[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.
URL http://dx.doi.org/10.1063/1.2400027

[57]    Kundrat, M. D.; Autschbach, J., ‘Time Dependent Density Functional Theory Modeling of Specific Rotation and Optical Rotatory Dispersion of Aromatic Amino Acids in Solution’, J. Phys. Chem. A 2006, 110, 12908–12917.
URL http://dx.doi.org/10.1021/jp064636+

[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.
URL http://dx.doi.org/10.1021/jp064877h

[55]    Krykunov, M.; Kundrat, M. D.; Autschbach, J., ‘Calculation of circular dichroism 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.
URL http://dx.doi.org/10.1063/1.2363372

[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.
URL http://dx.doi.org/10.1002/mrc.1885

[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.
URL http://dx.doi.org/10.1021/ja0586236

[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.
URL http://dx.doi.org/10.1063/1.2210474

[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.
URL http://dx.doi.org/10.1021/jp056694l

[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.
URL http://dx.doi.org/10.1021/ic052143y

[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.
URL http://dx.doi.org/10.1021/jp054847z

[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.
URL http://dx.doi.org/10.1002/qua.21043

[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.
URL http://dx.doi.org/10.1021/ic051678o

[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.
URL http://dx.doi.org/10.1002/ejic.200500833

[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.
URL http://dx.doi.org/10.1002/ejic.200500832

[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.
URL http://dx.doi.org/10.1063/1.2046670

[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.
URL http://dx.doi.org/10.1021/jp051685y

[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.
URL http://dx.doi.org/10.1063/1.2032428

[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.
URL http://dx.doi.org/10.1063/1.1927519

[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. Theory Comput. 2005, 1, 601–611.
URL http://dx.doi.org/10.1021/ct050042j

[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.
URL http://dx.doi.org/10.1063/1.1929740

[38]    Ziegler, T.; Autschbach, J., ‘Theoretical methods of potential use for studies of inorganic reaction mechanisms’, Chem. Rev. 2005, 105, 2695–2722.
URL http://dx.doi.org/10.1021/cr0307188

[37]    Le Guennic, B.; Hieringer, W.; Görling, A.; Autschbach, J., ‘Density functional calculations of electronic circular dichroism spectra of the transition metal complexes [M(phen)3]2+ (M = Fe, Ru, Os)’, J. Phys. Chem. A 2005, 109, 4836–4846.
URL http://dx.doi.org/10.1021/jp0444363

[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.
URL http://dx.doi.org/10.1063/1.1856453

[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.
URL http://dx.doi.org/10.1002/chem.200400317

[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.
URL http://dx.doi.org/10.1002/qua.20313

[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.
URL http://dx.doi.org/10.1063/1.1850919

[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 Function Theory’, J. Am. Chem. Soc. 2005, 127, 975–985.
URL http://dx.doi.org/10.1021/ja047670f

[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.
URL http://dx.doi.org/10.1021/ja047941m

[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. Reson. Chem. 2004, 42, S99–S116.
URL http://dx.doi.org/10.1002/mrc.1450

[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.
URL http://dx.doi.org/10.1063/1.1747828

[28]    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.
URL http://dx.doi.org/10.1007/b12224

[27]    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.
URL http://dx.doi.org/10.1002/chem.200305513

[26]    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.
URL http://dx.doi.org/10.1039/b310395a

[25]    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.
URL http://dx.doi.org/10.1007/s00214-003-0561-0

[24]    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, 249–264.
URL http://dx.doi.org/10.1002/3527601678.ch15

[23]    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, 227–247.
URL http://dx.doi.org/10.1002/3527601678.ch14

[22]    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.
URL http://dx.doi.org/10.1021/ic034997t

[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.
URL http://dx.doi.org/10.1039/b305442j

[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.
URL http://dx.doi.org/10.1021/ja0368047

[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.
URL http://dx.doi.org/10.1021/jp0346559

[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.
URL http://dx.doi.org/10.1021/ja028721g

[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.
URL http://dx.doi.org/10.1021/ic020580w

[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.
URL http://dx.doi.org/10.1021/ja027931q

[15]    Autschbach, J.; Ziegler, T., ‘Double perturbation theory: A powerful tool in computational coordination chemistry’, Coord. Chem. Rev. 2003, 238/239, 83–126.
URL http://dx.doi.org/10.1016/S0010-8545(02)00287-4

[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.
URL http://dx.doi.org10.1021/jp025797q

[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.
URL http://dx.doi.org/10.1002/9780470034590.emrstm0451

[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.
URL http://dx.doi.org/10.1021/ja012596b

[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.
URL http://dx.doi.org/10.1002/jcc.10060

[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.
URL http://dx.doi.org/10.1063/1.1477925

[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.
URL http://dx.doi.org/10.1063/1.1436466

[8]    Autschbach, J.; Ziegler, T., ‘Calculating molecular electric and magnetic properties from time dependent density functional perturbation theory’, J. Chem. Phys. 2002, 116, 891–896.
URL http://dx.doi.org/10.1063/1.1420401

[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.
URL http://dx.doi.org/10.1063/1.1370527

[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.
URL http://dx.doi.org/10.1021/ja003866d

[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.
URL http://dx.doi.org/10.1021/ja003481v

[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.
URL http://dx.doi.org/10.1007/s002149900108

[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.
URL http://dx.doi.org/10.1021/jp9937048

[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.
URL http://dx.doi.org/10.1063/1.1321310

[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.
URL http://dx.doi.org/10.1063/1.481874

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Other publications

‘On the calculation of relativistic effects, and how to interpret their trends for atoms and molecules’ (in German), Ph.D. thesis, University of Siegen, Germany (2000). Download postscript or PDF version from here if that’s the kind of stuff you like to read

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