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Published Works

There is usually some work ’in preparation’ :-) Shown on this page is a list of books, articles, and book chapters that are either published or in press or submitted to a publisher, along with a list of talks & seminars, and other published works. See also Google Scholar. Please email us if you would like to receive a reprint of any of the journal publications listed here. For most of of them, there are also DOI links that take you to the publisher, where you can download a PDF (a subscription is usually required). PDFs of the manuscripts of selected review articles are provided for download as-is on this page. Unfortunately, we are not able to provide book manuscripts. However, many university libraries have subscriptions to the ACS In-Focus series, and there is an ebook version of QTCA as well that you could ask your librarian about.


Textbook Quantum Theory for Chemical Applications (QTCA)

eBook Molecular Orbitals

Journal Publications and Book Chapters

PDF Manuscript Downloads for Selected Review Articles & Book Chapters

Other Published Works

Conference Talks, Seminars & Workshops

Textbook Quantum Theory for Chemical Applications (QTCA)

PICQuantum Theory for Chemical Applications
(QTCA) by Jochen Autschbach,
Oxford University Press, New York (2020).
QTCA is a comprehensive quantum theory
textbook for beginners as well as
more experienced students and researchers.
200+ illustrations. Many worked-out exercises.

Please follow this link for further information regarding QTCA, a downloadable errata sheet, and downloadable supplementary material.
Back to Table of Contents

eBook Primer Molecular Orbitals

PICMolecular Orbitals (MOs), by Pierpaolo Morgante &
Jochen Autschbach, ACS In-Focus Series,
American Chemical Society (ACS) Publications,
Washington, DC (2023) .
MOs is a primer about the conceptual & physical
foundations and applications of MO theory.
50+ elaborate illustrations.

Please follow this link for further information regarding Molecular Orbitals, and downloadable supplementary material (and errata, if applicable).
Back to Table of Contents

Journal Publications and Book Chapters

(Back to Table of Contents)

[413]    Park, S.; Surbella, R. G.; Sinkov, S. I.; Philips, A. B.; Autschbach, J.; Cho, H., ‘Electric Field Gradients at Rubidium Sites in Rubidium Uranyl Nitrate and Quadrupole Moments of 85Rb and 87Rb’, submitted.

[412]   Skanthakumar, S.; Yu, X.; Autschbach, J.; Soderholm, L., ‘Magnetic Properties of Tetravalent Pu in the Perovskites BaPuO3 and SrPuO3’, Inorg. Chem. 2023, in press.
URL https://doi.org/10.1021/acs.inorgchem.3c01821

[411]   Autschbach, J.; Dehnen, S., ‘Computing Unknown Compounds: A Balancing Act between Science and Science Fiction’, Inorg. Chem. 2023, in press.
URL https://doi.org/10.1021/acs.inorgchem.3c02745

[410]   Ordoñez, O.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Quantifying Actinide-Carbon Bond Covalency in a Uranyl-Aryl Complex Utilizing Solution 13C NMR Spectroscopy’, submitted.

[409]   Mejia-Rodriguez, D.; Aprà, E.; Autschbach, J.; Bauman, N. P.; Bylaska, E. J.; Govind, N.; Hammond, J. R.; Kowalski, K.; Kunitsa, A.; Panyala, A.; Peng, B.; Rehr, J. J.; Song, H.; Tretiak, S.; Valiev, M.; Vila, F. D., ‘NWChem: Recent and Ongoing Developments’, J. Chem. Theory Comput. 2023, in press.
URL https://doi.org/10.1021/acs.jctc.3c00421

[408]   Li Manni, G.; Fdez. Galván, I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-González, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdán, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuéllar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de Graaf, C.; Delcey, M. G.; De Vico, L.; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferré, N.; Filatov (Gulak), M.; Gagliardi, L.; Garavelli, M.; González, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D.; Kochetov, V.; Krośnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M.-B.; Lischka, H.; López Ríos, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquet, P.; Merritt, I. C. D.; Montorsi, F.; Mörchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuán, D.; Romig, T.; Safari, A. A.; Sánchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Martí, J.; Segatta, F.; Sergentu, D.-C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T.; Sørensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voß, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R., ‘The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry’, J. Chem. Theory Comput. 2023, in press.
URL https://doi.org/10.1021/acs.jctc.3c00182

[407]   Autschbach, J., ‘Quantum Chemistry of d- and f-block Elements’, in Boyd, R.; Yanez, M. (editors), ‘Comprehensive Computational Chemistry’, Elsevier, Amsterdam, in press.

[406]    Blum, V.; Asahi, R.; Autschbach, J.; Bannwarth, C.; Schlegel, H. B.; Bihlmayer, G.; Blugel, S.; Burns, L. A.; Crawford, T. D.; Dawson, W.; de Jong, W. A.; Draxl, C.; Filippi, C.; Genovese, L.; Giannozzi, P.; Govind, N.; Hammes-Schiffer, S.; Hammond, J. R.; Hourahine, B.; Jain, A.; Kanai, Y.; Kent, P. R. C.; Larsen, A. H.; Lehtola, S.; Li, X.; Lindh, R.; Makri, N.; Maeda, S.; Moussa, J.; Nakajima, T.; Nash, J. A.; Oliveir, M. J. T.; Patel, P. D.; Pizzi, G.; Pourtois, G.; Pritchard, B. P.; Rabani, E.; Reiher, M.; Reining, L.; Ren, X.; Rossi, M.; Seriani, N.; Slipchenko, L. V.; Thom, A. J. W.; Valeev, E. F.; Troeye, B. V.; Visscher, L.; Vlcek, V.; Werner, H.-J.; Williams-Young, D. B.; Windus, T. L., ‘Roadmap on software for electronic structure-based simulations in chemistry and materials’, submitted.

[405]   Motta, L. C.; Autschbach, J., ‘Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding’, Nat. Commun. 2023, 14, 4307 (10 pages).
URL https://doi.org/10.1038/s41467-023-39626-8

[404]   Morgante, P.; Autschbach, J., ‘Density-Corrected DFT for Molecular Properties’, J. Phys. Chem. Lett. 2023, 14, 4983–4989.
URL https://doi.org/10.1021/acs.jpclett.3c00953

[403]   Saju, A.; Gunasekera, P. S.; Morgante, P.; MacMillan, S. N.; Autschbach, J.; Lacy, D. C., ‘Experimental and Computational Determination of a M–Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl Mediated C–H Cleavage and Chlorination’, J. Am. Chem. Soc. 2023, 145, 13384–13391.
URL https://doi.org/10.1021/jacs.3c03651

[402]   Nguyen, T.; Yu, X.; Kent, G.; Autschbach, J.; Hayton, T., ‘U–C Bond Insertion, Ring-Opening, and C–H Activation in a Uranium Bis(diisopropylamino)cyclopropenylidene (BAC) Adduct’, Organometallics 2023, 42, 1005–1012.
URL https://doi.org/10.1021/acs.organomet.3c00148

[401]   Morgante, P.; Autschbach, J., ‘Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion’, J. Chem. Theory Comput. 2023, 19, 3929–3942.
URL https://doi.org/10.1021/acs.jctc.3c00256

[400]    Sumsalee, P.; Morgante, P.; Pieters, G.; Crassous, J.; Autschbach, J.; Favereau, L., ‘Negative solvatochromism and sign inversion of circularly polarized luminescence in chiral exciplexes as a function of solvent polarity’, J. Mater. Chem. C 2023, 11, 8514–8523.
URL https://doi.org/10.1039/d3tc01528a

[399]   Ramanathan, A.; Kaplan, J.; Sergentu, D.-C.; Branson, J. A.; Ozerov, M.; Kolesnikov, A. I.; Minasian, S. G.; Autschbach, J.; Freeland, J. W.; Jiang, Z.; Mourigal, M.; La Pierre, H. S., ‘Chemical Design of Electronic and Magnetic Energy Scales of Tetravalent Praseodymium Materials’, Nat. Commun. 2023, 14, 3134 (11 pages).
URL https://doi.org/10.1038/s41467-023-38431-7

[398]   Nicholas, A. D.; Arteaga, A.; Ducati, L. C.; Buck, E. C.; Autschbach, J.; Surbella III, R. G., ‘Insight into the structural and emissive behavior of a 3-dimensional americium(III) formate coordination polymer’, Chem. Eur. J. 2023, 29, e202300077 (10 pages).
URL https://doi.org/10.1002/chem.202300077

[397]   Arteaga, A.; Nicholas, A. D.; Ducati, L. C.; Autschbach, J.; Surbella III, R. G., ‘Americium Oxalate: An Experimental and Computational Investigation of Metal–Ligand Bonding’, Inorg. Chem. 2023, 62, 4814–4822.
URL https://doi.org/10.1021/acs.inorgchem.2c03976

[396]   Abdullayev, Y.; Karimova, N.; Schenberg, L. A.; Ducati, L. C.; Autschbach, J., ‘Computational predictions on Brønsted acidic ionic liquid catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives’, Phys. Chem. Chem. Phys. 2023, 25, 8624–8630.
URL https://doi.org/10.1039/d2cp05877d

[395]   Jiang, H.; Yu, X.; Guo, M.; Yao, Y.-R.; Meng, Q.; Echegoyen, L.; Autschbach, J.; Chen, N., ‘USc2C2 and USc2NC clusters with U–C Triple Bond Character Stabilized inside Fullerene Cages’, J. Am. Chem. Soc. 2023, 145, 5645–5654.
URL https://doi.org/10.1021/jacs.2c10231

[394]   Gauthier, E. S.; Abella, L.; Caytan, E.; Roisnel, T.; Vanthuyne, N.; Favereau, L.; Srebro-Hooper, M.; Williams, J. A. G.; Autschbach, J.; ; Crassous, J., ‘Modulation of chiroptical and photophysical properties in helicenic rhenium(I) systems: The use of an N-(aza[6]helicenyl)-NHC ligand’, Chem. Eur. J. 2023, 29, e202203477 (8 pages).
URL https://doi.org/10.1002/chem.202203477

[393]   Wilson, H. H.; Yu, X.; Cheisson, T.; Smith, P. W.; Pandey, P.; Carroll, P. J.; Minasian, S. G.; Autschbach, J.; Schelter, E. J., ‘Synthesis and Characterization of a BridgingCerium(IV) Nitride Complex’, J. Am. Chem. Soc. 2023, 145, 781–786.
URL https://doi.org/10.1021/jacs.2c12145

[392]   Dhbaibi, K.; Morgante, P.; Vanthuyne, N.; Autschbach, J.; Favereau, L.; Crassous, J., ‘Low Temperature Luminescence in Organic Helicenes: Singlet Versus Triplet State Circularly Polarized Emission’, J. Phys. Chem. Lett. 2023, 14, 1073–1081.
URL https://doi.org/10.1021/acs.jpclett.2c03831

[391]   Autschbach, J., ‘Relativistic effects on molecular properties’, in Boyd, R.; Yanez, M. (editors), ‘Comprehensive Computational Chemistry’, Elsevier, Amsterdam, 2023, in press, published on–line.
URL https://doi.org/10.1016/B978-0-12-821978-2.00038-6

[390]   Philips, A.; Autschbach, J., ‘Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical and Gas Phases’, J. Phys. Chem. B 2023, 127, 1167–1177.
URL https://doi.org/10.1021/acs.jpcb.2c06411

[389]   Fernández-Alarcón, A.; Autschbach, J., ‘Relativistic density functional NMR tensors analyzed with spin-free localized molecular orbitals’, ChemPhysChem 2023, 24, e202200667 (7 pages).
Selected by the editors for journal front cover. Cover profile at https://doi.org/10.1002/cphc.202200892
URL https://dx.doi.org/10.1002/cphc.202200667

[388]   Pandey, P.; Yu, X.; Panetti, G.; Lapsheva, E.; Gau, M.; Carroll, P.; Autschbach, J.; Schelter, E., ‘Synthesis, Electrochemical, and Computational Studies of Organocerium(III) Complexes with Ce-Aryl Sigma Bonds’, Organometallics 2023, 42, 1267–1277.
URL https://doi.org/10.1021/acs.organomet.2c00384

[387]    Meng, Q.; Abella, L.; Yao, Y.-R.; Sergentu, D.-C.; Yang, W.; Liu, X.; Zhuang, J.; Echegoyen, L.; Autschbach, J.; Chen, N., ‘UN@C82: A UN Triple Bond Captured Inside Fullerene Cages’, Nat. Commun. 2022, 13, 7192 (10 pages).
Alternative URL: https://rdcu.be/c0h78. Featured in Nov 2022 Nature Communications Editors’ Highlights collections for Inorganic and Physical Chemistry as well as Materials Science and Chemistry
URL https://doi.org/10.1038/s41467-022-34651-5

[386]   Surbella III, R. G.; Ducati, L.; Schofield, M.; McNamara, B.; Pellegrini, K.; Corbey, J.; Schwantes, J.; Autschbach, J.; Cahill, C., ‘Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding’, Inorg. Chem. 2022, 61, 17963–17971.
Selected by the editors for journal front cover
URL https://doi.org/10.1021/acs.inorgchem.2c02084

[385]   Shen, Y.; Yu, X.; Meng, Q.; Yao, Y.-R.; Autschbach, J.; Chen, N., ‘ThC2@C82 versus Th@C84: Unexpected Formation of Triangular Thorium Carbide Cluster inside Fullerenes’, Chem. Sci. 2022, 13, 12980–12986.
Selected by the editors for journal front cover
URL https://doi.org/10.1039/D2SC04846A

[384]    Baciu, B. C.; Bronk, P. J.; de Ara, T.; Rodriguez, R.; Morgante, P.; Vanthuyne, N.; Sabater, C.; Untiedt, C.; Autschbach, J.; Crassous, J.; Guijarro, A., ‘Dithia[9]helicenes: Molecular design, surface imaging, and circularly polarized luminescence with enhanced dissymmetry factors’, J. Mater. Chem. C 2022, 10, 14306–14318.
URL https://doi.org/10.1039/d2tc02910c

[383]   Ordoñez, O.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Assessing the 4f orbital participation in the Ln-C bonds of [Li(THF)4][Ln(C6Cl5)4] (Ln = La, Ce)’, Inorg. Chem. 2022, 61, 15138–15143.
URL https://doi.org/10.1021/acs.inorgchem.2c02304

[382]   Abdullayev, V. Yusif; Javadova; Valiyev, I.; Talybov, A.; Salmanov, C.; Autschbach, J., ‘Ionic liquid mediated urea pyrolysis to cyanuric acid: Experimental protocol and mechanistic insights’, Ind. Eng. Chem. 2022, 61, 15076–15084.
URL https://doi.org/10.1021/acs.iecr.2c02791

[381]   Kasemthaveechok, S.; Abella, L.; Crassous, J.; Autschbach, J.; Favereau, L., ‘Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics’, Chem. Sci. 2022, 13, 9833–9847.
URL https://doi.org/10.1039/D2SC02480B

[380]   Motta, L. C.; Autschbach, J., ‘Theoretical Evaluation of Metal-Ligand Bonding in Neptunium Compounds in Relation to 237Np Mössbauer spectroscopy’, Inorg. Chem. 2022, 61, 13399–13412.
URL https://doi.org/10.1021/acs.inorgchem.2c01516

[379]   Kent, G. T.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Ring-opening of a thorium cyclopropenyl complex generates a transient thorium-bound carbene’, Chem. Commun. 2022, 58, 6805–6808.
URL https://doi.org/10.1039/D2CC01780F

[378]    Abdullayev, Y.; Rzayev, R.; Autschbach, J., ‘Computational mechanistic studies on persulfate assisted p-phenylenediamine polymerization’, J. Comput. Chem. 2022, 43, 1313–1319.
URL https://doi.org/10.1002/jcc.26943

[377]   Motta, L. C.; Autschbach, J., ‘237Np Mössbauer isomer shifts: A lesson about the balance of static and dynamic electron correlation in heavy element complexes’, J. Chem. Theory Comput. 2022, 18, 3483–3496.
selected by the editors for journal cover
URL https://doi.org/10.1021/acs.jctc.2c00194

[376]   Paul, S.; Morgante, P.; MacMillan, S. N.; Autschbach, J.; Lacy, D., ‘Hydrogenative catalysis with three-coordinate zinc complexes supported with PN ligands is enhanced compared to PNP analogs’, Chem. Eur. J. 2022, 28, e202201042 (6 pages).
URL https://doi.org/10.1002/chem.202201042

[375]   Srebro-Hooper, M.; Crassous, J.; Autschbach, J., ‘Photophysical and Chiroptical Properties of Metal-Organic Helicenic Systems: Experiment vs. Theory’, in Crassous, J.; Stara, I.; Stary, I. (editors), ‘Helicenes: from synthesis to properties and applications’, Wiley-VCH, Weinheim, 2022, 395–421.

[374]   Abella, L.; Autschbach, J., ‘Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-shell Systems’, J. Phys. Chem. A 2022, 126, 5821–5831.
URL https://doi.org/10.1021/acs.jpca.2c03610

[373]   Sergentu, D.-C.; Autschbach, J., ‘Covalency in Actinide(IV) Hexachlorides in Relation to Chlorine K-Edge X-ray Absorption Structure’, Chem. Sci. 2022, 13, 3194–3207.
URL https://doi.org/10.1039/D1SC06454A

[372]   Morgante, P.; Ludowieg, H. D.; Autschbach, J., ‘Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database’, J. Phys. Chem. A 2022, 126, 2909–2927.
URL http://doi.org/10.1021/acs.jpca.2c00951

[371]   Ludowieg, H. D.; Srebro-Hooper, M.; Crassous, J.; Autschbach, J., ‘Optical activity of spin-forbidden electronic transitions in metal complexes from time-dependent density functional theory with spin-orbit coupling’, ChemistryOpen 2022, 11, e202200020 (7 pages).
URL https://doi.org/10.1002/open.202200020

[370]   Kasemthaveechok, S.; Abella, L.; Jean, M.; Cordier, M.; Vanthuyne, N.; Guizouarn, T.; Cador, O.; Autschbach, J.; Crassous, J.; Favereau, L., ‘Carbazole Isomerism in Helical Radical Cations: Spin Delocalization and SOMO-HOMO Level Inversion in the Diradical State’, J. Am. Chem. Soc. 2022, 144, 7253–7263.
URL https://doi.org/10.1021/jacs.2c00331

[369]   Pallova, L.; Abella, L.; Jean, M.; Vanthuyne, N.; Barthes, C.; Vendier, L.; Autschbach, J.; Crassous, J.; Bastin, S.; César, V., ‘Helical chiral N-heterocyclic carbene ligands in enantioselective gold catalysis’, Chem. Eur. J. 2022, 28, e202200166 (5 pages).
URL https://doi.org/10.1002/chem.202200166

[368]   Sergentu, D.-C.; Autschbach, J., ‘X-ray absorption spectra of f-element complexes: Insight from relativistic multiconfigurational wavefunction theory’, Dalton Trans. 2022, 51, 1754–1764.
Selected by the editors as ‘hot’ article
URL https://doi.org/10.1039/d1dt04075h

[367]   Sergentu, D.-C.; Gendron, F.; Walter, E. D.; Park, S.; Capan, C.; Surbella III, R. G.; Soderquist, C. Z.; Hall, G. B.; Sinkov, S. I.; Autschbach, J.; Cho, H., ‘Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4’, Inorg. Chem. 2022, 61, 3821–3831.
Selected by the editors for journal front cover
URL https://doi.org/10.1021/acs.inorgchem.1c02832

[366]   Yu, X.; Sergentu, D.-C.; Feng, R.; Autschbach, J., ‘Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multireference Wavefunction Calculations Corroborate the Observed ‘Breaks’?’, Inorg. Chem. 2021, 60, 17744–17757.
URL https://doi.org/10.1021/acs.inorgchem.1c02374

[365]   Feng, R.; Yu, X.; Autschbach, J., ‘Spin-orbit Natural Transition Orbitals and Spin-forbidden Transitions’, J. Chem. Theory Comput. 2021, 17, 7531–7544.
URL https://doi.org/10.1021/acs.jctc.1c00776

[364]   Kent, G. T.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Synthesis and Electronic Structure Analysis of the Actinide Allenylidenes, [{(NR2)3}An(CCCPh2)] (An = U, Th; R = SiMe 3)’, Chem. Sci. 2021, 12, 14383–14388.
URL https://doi.org/10.1039/D1SC04666G

[363]   Dhbaibi, K.; Matozzo, P.; Abella, L.; Jean, M.; Vanthuyne, N.; Autschbach, J.; Favereau, L.; Crassous, J., ‘Exciton coupling chirality in helicene-porphyrin conjugates’, Chem. Commun. 2021, 57, 10743–10746.
URL https://doi.org/10.1039/D1CC03314J

[362]   Sumsalee, P.; Abella, L.; Kasemthaveechok, S.; Vanthuyne, N.; Cordier, M.; Pieters, G.; Autschbach, J.; Crassous, J.; Favereau, L., ‘Luminescent Chiral Exciplexes with Sky-Blue and Green Circularly Polarized-Thermally Activated Delayed Fluorecence’, Chem. Eur. J. 2021, 27, 16505–16511.
URL https://doi.org/10.1002/chem.202102765

[361]   Kent, G. T.; Yu, X.; Pauly, C.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Synthesis of Parent Acetylide and Dicarbide Complexes of Thorium and Uranium and an Examination of Their Electronic Structures’, Inorg. Chem. 2021, 60, 15413–15420.
URL https://doi.org/10.1021/acs.inorgchem.1c02064

[360]   Motta, L. C.; Autschbach, J., ‘Theoretical prediction and interpretation of 237Np Mössbauer isomer shifts’, J. Chem. Theory Comput. 2021, 17, 6166–6179.
URL https://doi.org/10.1021/acs.jctc.1c00687

[359]   Meng, Q.; Abella, L.; Yang, W.; Yao, Y.-R.; Liu, X.; Zhuang, J.; Li, X.; Echegoyen, L.; Autschbach, J.; Chen, N., ‘UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with ambiguous U oxidation state [U(III) vs. U(I)]’, J. Am. Chem. Soc. 2021, 143, 16226–16234.
URL https://doi.org/10.1021/jacs.1c07519

[358]   Darquié, B.; Saleh, N.; Tokunaga, S. K.; Srebro-Hooper, M.; Ponzi, A.; Autschbach, J.; Decleva, P.; Garcia, G. A.; Crassous, J.; Nahon, L., ‘Valence-shell photoelectron circular dichroism of ruthenium(III)-tris-(acetylacetonato) gas-phase enantiomers’, Phys. Chem. Chem. Phys. 2021, 23, 24140–24153.
Selected by the editors as ‘hot’ article
URL https://doi.org/10.1039/D1CP02921E

[357]   Tarlton, M. L.; Yu, X.; Ward, R. J.; Kelley, S. P.; Autschbach, J.; Walensky, J. R., ‘Backbonding in Thorium(IV) and Uranium(IV) Diarsenido Complexes with tBuNC and CO’, Chem. Eur. J. 2021, 27, 14396–14400.
URL https://doi.org/10.1002/chem.202102670

[356]   Qiao, Y.; Ganguly, G.; Booth, C. H.; Branson, J. A.; Ditter, A. S.; Lussier, D. J.; Moreau, L. M.; Russo, D.; Sergentu, D.-C.; Shuh, D. K.; Sun, T.; Autschbach, J.; Minasian, S. G., ‘Enhanced 5f-δ bonding in [U(C7H7)2]: Carbon K-Edge X-ray Spectroscopy, Magnetism and Electronic Structure Calculations’, Chem. Commun. 2021, 57, 9562–9565.
URL https://doi.org/10.1039/D1CC03414F

[355]   Sumsalee, P.; Abella, L.; Roisnel, T.; Lebrequier, S.; Pieters, G.; Autschbach, J.; Crassous, J.; Favereau, L., ‘Axial and helical thermally activated delayed fluorescence bicarbazole emitters: Opposite modulation of circularly polarized luminescence through intramolecular charge-transfer dynamics’, J. Mater. Chem. C 2021, 9, 11905–11914.
URL https://doi.org/10.1039/D1TC03019A

[354]   Ordoñez, O.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Homoleptic Perchlorophenyl ‘Ate’ Complexes of Thorium(IV) and Uranium(IV)’, Inorg. Chem. 2021, 60, 12436–12444.
URL https://doi.org/10.1021/acs.inorgchem.1c01686

[353]   Abella, L.; Favereau, L.; Crassous, J.; Autschbach, J., ‘Why is the energy of the singly occupied orbital in some radicals below the highest occupied orbital energy?’, Chem. Mater. 2021, 33, 3678–3691.
URL https://doi.org/10.1021/acs.chemmater.1c00683

[352]   Batista, P. R.; Ducati, L. C.; Autschbach, J., ‘Solvent Effect on the 195Pt NMR Properties in Pyridonate-Bridged PtIII Dinuclear Complex Derivatives by ab initio Molecular Dynamics and Localized Orbital Analysis’, Phys. Chem. Chem. Phys. 2021, 23, 12864–12880.
URL https://doi.org/10.1039/D0CP05849A

[351]   Pallova, L.; Gauthier, E.; Abella, L.; Jean, M.; Vanthuyne, N.; Dorcet, V.; Vendier, L.; Autschbach, J.; Crassous, J.; Bastin, S.; César, V., ‘Synthesis and properties of partially-saturated fluorenyl-derived [n]helicenes featuring an overcrowded alkene’, Chem. Eur. J. 2021, 28, 7722–7730.
URL https://dx.doi.org/10.1002/chem.202100150

[350]   Yu, X.; Einkauf, J. D.; Bryantsev, V. S.; Cheshire, M. C.; Reinhart, B. J.; Autschbach, J.; Burns, J. D., ‘Spectroscopic characterization of neptunium(VI), plutonium(VI), americium(VI) and neptunium(V) encapsulated in uranyl nitrate hexahydrate’, Phys. Chem. Chem. Phys. 2021, 23, 13228–13241.
URL https://doi.org/10.1039/D1CP01047F

[349]   Sergentu, D.-C.; Booth, C. H.; Autschbach, J., ‘Probing multiconfigurational states by spectroscopy: The cerium XAS L3-edge puzzle’, Chem. Eur. J. 2021, 27, 7239–7251.
Designated by the editors as a very important iaper (VIP) and selected for journal front cover. [Cover profile at https://doi.org/10.1002/chem.202101162]
URL https://doi.org/10.1002/chem.202100145

[348]   Curran, D. J.; Ganguly, G.; Heit, Y. N.; Wolford, N. J.; Minasian, S. G.; Löble, M. W.; Cary, S. K.; Kozimor, S. A.; Autschbach, J.; Neidig, M. L., ‘Near-Infrared C-term MCD Spectroscopy of Octahedral Uranium(V) Complexes’, Dalton Trans. 2021, 50, 4853–4925.
URL https://doi.org/10.1039/D1DT00513H

[347]   Dhbaibi, K.; Abella, L.; Meunier-Della-Gatta, S.; Roisnel, T.; Vanthuyne, N.; Jamoussi, B.; Pieters, G.; Racine, B.; Quesnel, E.; Autschbach, J.; Crassous, J.; Favereau, L., ‘Achieving High Circularly Polarized Luminescence with Push-Pull Helicenic Systems: From Rationalized Design to Top-Emission CP-OLED Applications’, Chem. Sci. 2021, 12, 5522–5533.
URL https://doi.org/10.1039/D0SC06895K

[346]   Atzori, M.; Ludowieg, H.; Cortijo, M.; Breslavetz, I.; Paillot, K.; Rosa, P.; Train, C.; Autschbach, J.; Hillard, E. A.; Rikken, G. L. J. A., ‘Validation of Microscopic Magneto-Chiral Dichroism Theory’, Science Advances 2021, 7, eabg2859 (7 pages).
URL https://doi.org/10.1126/sciadv.abg2859

[345]   Panetti, G. B.; Sergentu, D.-C.; Gau, M. R.; Carroll, P. J.; Autschbach, J.; Walsh, P. J.; Schelter, E. J., ‘Isolation and Characterization of a Covalent Ce(IV)-Aryl Complex with an Anomalous 13C Chemical Shift’, Nat. Commun. 2021, 12, 1713 (7 pages).
Featured in May 2021 Nature Communications Editors’ Highlights collection for inorganic and physical chemistry
URL https://doi.org/10.1038/s41467-021-21766-4

[344]   Qiao, Y.; Yin, H.; Moreau, L. M.; Feng, R.; Higgins, R. F.; Manor, B. C.; Carroll, P. J.; Booth, C. H.; Autschbach, J.; Schelter, E. J., ‘Cerium(IV) Complexes with Guanidinate Ligands: Intense Colors and Anomalous Electronic Structures’, Chem. Sci. 2021, 12, 3558–3567.
URL https://doi.org/10.1039/D0SC05193D

[343]   Ordoñez, O.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Synthesis and Characterization of two Uranyl-Aryl “Ate” Complexes’, Chem. Eur. J. 2021, 27, 5885–5889.
Designated by the editors as very important paper (VIP) and selected as cover feature
URL https://doi.org/10.1002/chem.202005078

[342]   Abdullayev, Y.; Ahmadov, O.; Valadova, G.; Karimli, A.; Autschbach, J., ‘Unveiling the catalytic effects of Bronsted acidic ionic liquid on quantitative α-glucose conversion to 5-HMF: Experimental and computational studies’, Renewable Energy 2021, 171, 383–390.
URL https://doi.org/10.1016/j.renene.2021.02.119

[341]   Abdullayev, Y.; Abbasov, V.; Nasirov, F.; Rzayeva, N.; Nasibova, L.; Autschbach, J., ‘Computational mechanistic studies of the carbon-carbon double bond difunctionalization via epoxidation and subsequent aminolysis in vegetable oils’, Int. J. Quantum Chem. 2021, 121, e26609 (7 pages).
URL https://doi.org/10.1002/qua.26609

[340]   Abella, L.; Philips, A.; Autschbach, J., ‘Ab Initio Molecular Dynamics Study of Sodium NMR Chemical Shifts in the Methylamine Solution of [Na+[2.2.2]cryptand Na]’, Phys. Chem. Chem. Phys. 2021, 23, 339 –346.
URL https://doi.org/10.1039/D0CP06012G

[339]    Feng, R.; Duignan, T. J.; Autschbach, J., ‘Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian’, J. Chem. Theory Comput. 2021, 17, 255–268.
URL https://doi.org/10.1021/acs.jctc.0c01005

[338]   Kasemthaveechok, S.; Abella, L.; Jean, M.; Cordier, M.; Roisnel, T.; Vanthuyne, N.; Guizouarn, T.; Cador, O.; Autschbach, J.; Crassous, J.; Favereau, L., ‘Axially and Helically Chiral Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations’, J. Am. Chem. Soc. 2020, 142, 20409–20418.
URL https://doi.org/10.1021/jacs.0c08948

[337]   Saleh, N.; Kundu, D.; Vanthuyne, N.; Olesiak-Banska, J.; Pniakowska, A.; Matczyszyn, K.; Chang, V. Y.; Muller, G.; Williams, J. A. G.; Srebro-Hooper, M.; Autschbach, J.; Crassous, J., ‘Dinuclear rhenium complexes with a bridging helicene-bis-bipyridine ligand: Synthesis, structure, photophysical and chiroptical properties’, ChemPlusChem 2020, 85, 2446–2454.
URL https://doi.org/10.1002/cplu.202000559

[336]   Wolford, N. J.; Yu, X.; Bart, S. C.; Autschbach, J.; Neidig, M. L., ‘Ligand Effects on Electronic Structure and Bonding in U(III) Coordination Complexes: A Combined MCD, EPR and Computational Study’, Dalton Trans. 2020, 49, 14401–14410.
URL https://doi.org/10.1039/D0DT02929G

[335]   Sears, J. D.; Sergentu, D.-C.; Baker, T. M.; Brennessel, W. W.; Autschbach, J.; Neidig, M. L., ‘The Exceptional Diversity of Homoleptic Uranium-Methyl Complexes’, Angew. Chem. Int. Ed. 2020, 59, 13586–13590.
URL https://doi.org/10.1002/anie.202005138

[334]   Sperling, J. M.; Warzecha, E. J.; Celis-Barros, C.; Sergentu, D.-C.; Wang, X.; Klamm, B. E.; Windorff, C. J.; Gaiser, A. N.; White, F. D.; Beery, D. A.; Chemey, A. T.; Whitefoot, M. A.; Long, B. N.; Hanson, K.; Speldrich, M.; Zurek, E.; Autschbach, J.; Albrecht-Schönzart, T. E., ‘Compression of curium pyrrolidinedithiocarbamate enhances covalency’, Nature 2020, 583, 396–399.
URL https://doi.org/10.1038/s41586-020-2479-2

[333]   Philips, A.; Autschbach, J., ‘Quadrupolar NMR relaxation of aqueous 127I, 131Xe, and 133Cs+: A first-principles approach from dynamics to properties’, J. Chem. Theory Comput. 2020, 16, 5835–5844.
URL https://doi.org/10.1021/acs.jctc.0c00581

[332]   Ganguly, G.; Ludowieg, H. D.; Autschbach, J., ‘Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n (X = Cl, Br; n = 1,2)’, J. Chem. Theory Comput. 2020, 16, 5189–5202.
URL https://doi.org/10.1021/acs.jctc.0c00386

[331]   Prokopiou, G.; Autschbach, J.; Kronik, L., ‘Assessment of the performance of optimally-tuned range-separated hybrid functionals for nuclear magnetic shielding calculations’, Adv. Theory Simul. 2020, 3, 2000083 (8 pages).
URL https://doi.org/10.1002/adts.202000083

[330]   Hasanov, E. E.; Rahimov, R. A.; Abdullayev, Y.; Asadov, Z. H.; Ahmadova, G. A.; Isayeva, A. M.; Yolcuyeva, U.; Zubkov, F. I.; Autschbach, J., ‘Counterion-coupled gemini surfactants based on propoxylated hexamethylenediamine and fatty acids: Theory and application’, J. Mol. Liq. 2020, 318, 114050.
URL https://doi.org/10.1016/j.molliq.2020.114050

[329]   Sergentu, D.-C.; Kent, G. T.; Staun, S. S.; Yu, X.; Cho, H.; Autschbach, J.; Hayton, T. W., ‘Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy’, Inorg. Chem. 2020, 59, 10138–10145.
URL https://doi.org/10.1021/acs.inorgchem.0c01263

[328]   Gauthier, E. S.; Abella, L.; Hellou, N.; Darquie, B.; Caytan, E.; Roisnel, T.; Vanthuyne, N.; Favereau, L.; Srebro-Hooper, M.; Williams, J. A. G.; Autschbach, J.; Crassous, J., ‘Long-lived circularly-polarized phosphorescence in helicene-NHC-rhenium(I) complexes: The influence of helicene, halogen and stereochemistry on emission properties’, Angew. Chem. Int. Ed. 2020, 59, 8394–8400.
URL https://doi.org/10.1002/anie.202002387

[327]   Abella, L.; Ludowieg, H. D.; Autschbach, J., ‘Theoretical Study of the Raman Optical Activity Spectra of [M(en)3]3+ with M = Co, Rh’, Chirality 2020, 32, 741–752.
Special issue in honor of Prof. Koji Nakanishi
URL https://dx.doi.org/10.1002/chir.23194

[326]   Abdullayev, Y.; Mammadov, A.; Karimova, N.; Talybov, A.; Yolchuyeva, U.; Autschbach, J., ‘Construction of New Azo-group Containing Polycyclic Imidazole Derivatives: Computational Mechanistic, Structural, and Fluorescence Studies’, ChemistrySelect 2020, 5, 6224–6229.
URL https://doi.org/10.1002/slct.202000949

[325]   Jian, T.; Yu, X.; Dan, D.; Albrecht-Schmitt, T.; Autschbach, J.; Gibson, J., ‘Gas-Phase Complexes of Americium and Lanthanides with a Bis-Triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations’, J. Phys. Chem. A 2020, 124, 2982–2990.
URL https://doi.org/10.1021/acs.jpca.0c00675

[324]   Abella, L.; Philips, A.; Autschbach, J., ‘The sodium anion is strongly perturbed in the condensed phase even though it appears like a free ion in NMR experiments’, J. Phys. Chem. Lett. 2020, 11, 843–850.
URL https://doi.org/10.1021/acs.jpclett.9b03432

[323]   Aquilante, F.; Autschbach, J.; Baiardi, A.; Battaglia, S.; Borin, V. A.; Chibotaru, L. F.; Conti, I.; De Vico, L.; Delcey, M.; Fdez. Galván, I.; Ferré, N.; Freitag, L.; Garavelli, M.; Gong, X.; Knecht, S.; Larsson, E. D.; Lindh, R.; Lundberg, M.; Malmqvist, P. Å.; Nenov, A.; Norell, J.; Odelius, M.; Olivucci, M.; Pedersen, T. B.; Pedraza-González, L.; Phung, Q. M.; Pierloot, K.; Reiher, M.; Schapiro, I.; Segarra-Martí, J.; Segatta, F.; Seijo, L.; Sen, S.; Sergentu, D.-C.; Stein, C. J.; Ungur, L.; Vacher, M.; Valentini, A.; Veryazov, V., ‘Modern quantum chemistry with [Open]Molcas’, J. Chem. Phys. 2020, 152, 214117 (25 pages).
URL https://doi.org/10.1063/5.0004835

[322]   Aprà, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V.; Aquino, F. W.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Becca, J. C.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauët, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; Dunning, T. H.; Dupuis, M.; Dyall, K. G.; Fann, G. I.; Fischer, S. A.; Fonari, A.; Früchtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Götz, A. W.; Hammond, J.; Helms, V.; Hermes, E. D.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jónsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Konkov, V.; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R. D.; Littlefield, R. J.; Logsdail, A. J.; Lopata, K.; Ma, W.; Marenich, A. V.; Martin del Campo, J.; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nakajima, T.; Nascimento, D. R.; Nichols, J. A.; Nichols, P. J.; Nieplocha, J.; Otero-de-la Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Schatz, G. C.; Shelton, W. A.; Silverstein, D. W.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G. S.; Tipparaju, V.; Truhlar, D. G.; Tsemekhman, K.; Van Voorhis, T.; Vázquez-Mayagoitia, Á.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatzis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Woliński, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J., ‘NWChem: Past, present, and future’, J. Chem. Phys. 2020, 152, 184102 (27 pages).
URL https://doi.org/10.1063/5.0004997

[321]   Ganguly, G.; Sergentu, D.-C.; Autschbach, J., ‘Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2, An = Th, U, in Their Ground- and Core-Excited States’, Chem. Eur. J. 2020, 26, 1776–1788.
URL https://doi.org/10.1002/chem.201904166

[320]   Dhbaibi, K.; Favereau, L.; Srebro-Hooper, M.; Quinton, C.; Vanthuyne, N.; Arrico, L.; Roisnel, T.; Jamoussi, B.; Poriel, C.; Cabanetos, C.; Autschbach, J.; Crassous, J., ‘Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems’, Chem. Sci. 2020, 11, 567–576.
URL https://dx.doi.org/10.1039/C9SC05231C

[319]   E.Hasanov, E.; Rahimov, R. A.; Abdullayev, Y.; H.Asadov, Z.; Ahmadova, G. A.; M.Isayeva, A.; Ahmadbayova, S. F.; I.Zubkov, F.; Autschbach, J., ‘New class of cocogem surfactants based on hexamethylenediamine, propylene oxide, and long chain carboxylic acids: Theory and application’, J. Ind. Eng. Chem. 2020, 86, 123–135.
URL https://doi.org/10.1016/j.jiec.2020.02.019

[318]   Asadov, Z. H.; Ahmadova, G. A.; Rahimov, R. A.; Hashimzade, S.-Z. F.; Abdullayev, Y.; Ismailov, E. H.; Suleymanova, S. A.; Asadova, N. Z.; Zubkov, F. I.; Autschbach, J., ‘Aggregation and antimicrobial properties of gemini surfactants with mono- and di-(2-hydroxypropyl)ammonium head-groups: Effect of the spacer length and computational studies’, J. Mol. Liq. 2020, 302, 112579 (10 pages).
URL https://doi.org/10.1016/j.molliq.2020.112579

[317]   Zhuang, J.; Abella, L.; Sergentu, D.-C.; Yao, Y.-R.; Jin, M.; Yang, W.; Zhang, X.; Li, X.; Echegoyen, L.; Autschbach, J.; Chen, N., ‘Diuranium (IV) Carbide Cluster U2C2 Stabilized inside Fullerene Cages’, J. Am. Chem. Soc. 2019, 141, 20249–20260.
URL https://doi.org/10.1021/jacs.9b10247

[316]   Galván, I. F.; Vacher, M.; Alavi, A.; Angeli, C.; Aquilante, F.; Autschbach, J.; Bao, J. J.; Bokarev, S. I.; Bogdanov, N. A.; Carlson, R. K.; Chibotaru, L. F.; Creutzberg, J.; Dattani, N.; Delcey, M. G.; Dong, S.; Dreuw, A.; Freitag, L.; Frutos, L. M.; Gagliardi, L.; Gendron, F.; Giussani, A.; Gonzalez, L.; Grell, G.; Guo, M.; Hoyer, C. E.; Johansson, M.; Keller, S.; Knecht, S.; Kovačević, G.; Källman, E.; Li Manni, G.; Lundberg, M.; Ma, Y.; Mai, S.; Malhado, J. P.; Malmqvist, P. A.; Marquetand, P.; Mewes, S. A.; Norell, J.; Olivucci, M.; Oppel, M.; Phung, Q. M.; Pierloot, K.; Plasser, F.; Reiher, M.; Sand, A. M.; Schapiro, I.; Sharma, P.; Stein, C. J.; Sørensen, L. K.; Truhlar, D. G.; Ugandi, M.; Ungur, L.; Valentini, A.; Vancoillie, S.; Veryazov, V.; Weser, O.; Wesołowski, T. A.; Widmark, P.-O.; Wouters, S.; Zech, A.; Zobel, J. P.; Lindh, R., ‘OpenMolcas: From Source Code to Insight’, J. Chem. Theory Comput. 2019, 15, 5925–5964.
URL https://doi.org/10.1021/acs.jctc.9b00532

[315]   Philips, A.; Autschbach, J., ‘Proton NMR Relaxation from Molecular Dynamics: Intramolecular and Intermolecular Contributions in Water and Acetonitrile’, Phys. Chem. Chem. Phys. 2019, 21, 26621–26629.
URL https://doi.org/10.1039/C9CP04976B

[314]   Febvay, J.; Demmer, C.; Retailleau, P.; Crassous, J.; Abella, L.; Autschbach, J.; Voituriez, A.; Marinetti, A., ‘Phosphahelicenes with (thio)phosphinic acid and ester functions via the oxidative photocyclisation approach’, Chem. Eur. J. 2019, 25, 15609–15614.
URL https://doi.org/10.1002/chem.201903750

[313]   Assefa, M.; Sergentu, D.-C.; Seaman, L.; Wu, G.; Autschbach, J.; Hayton, T., ‘Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes, [Li]2[M(N=CtBuPh)6] (M = Ce, Th)’, Inorg. Chem. 2019, 58, 12654–12661.
URL https://doi.org/10.1021/acs.inorgchem.9b01428

[312]   Fleischauer, V. E.; Ganguly, G.; Woen, D. H.; Wolford, N. J.; Evans, W. J.; Autschbach, J.; Neidig, M. L., ‘Insight into the Electronic Structure of Formal Lanthanide(II) Complexes using Magnetic Circular Dichroism Spectroscopy’, Organometallics 2019, 38, 3124–3131.
URL https://doi.org/10.1021/acs.organomet.9b00315

[311]   Miller, D. P.; Philips, A.; Ludowieg, H.; Swihart, S.; Autschbach, J.; Zurek, E., ‘The Computational Design of Two-Dimensional Materials’, J. Chem. Educ. 2019, 96, 2308–2314.
URL https://doi.org/10.1021/acs.jchemed.9b00485

[310]   Wolford, N. J.; Sergentu, D.-C.; Brennessel, W. W.; Autschbach, J.; Neidig, M. L., ‘Homoleptic Aryl Complexes of Uranium (IV)’, Angew. Chem. Int. Ed. 2019, 58, 10266–10270.
URL https://doi.org/10.1002/anie.201905423

[309]   Staun, S. L.; Sergentu, D.-C.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Use of 15N NMR Spectroscopy to Probe Covalency in a Thorium Nitride’, Chem. Sci. 2019, 10, 6431–6436.
Selected by the editors for journal over
URL https://doi.org/10.1039/C9SC01960J

[308]   Gendron, F.; Moore II, B.; Cador, O.; Pointillart, F.; Autschbach, J.; Le Guennic, B., ‘Ab-initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes’, J. Chem. Theory Comput. 2019, 15, 4140–4155.
URL https://doi.org/10.1021/acs.jctc.9b00286

[307]    Rodríguez, J. I.; Vergara-Beltran, U.; Autschbach, J., ‘Size evolution study on the electronic and optical properties of gold-cluster complexes’, Chem. Phys. Lett. 2019, 732, 136625 (6 pages).
URL https://doi.org/10.1016/j.cplett.2019.136625

[306]   Clark, A. E.; Servis, M. J.; Liu, Z.; Ernesto, M.-B.; Su, J.; Batista, E. R.; Yang, P.; Wildman, A.; Stetina, T.; Li, X.; Newcomb, K.; Maginn, E. J.; Autschbach, J.; Dixon, D. A., ‘Solvent Extraction Through the Lens of Advanced Modeling and Simulation’, in Moyer, B. A. (editor), ‘Ion Exchange and Solvent Extraction’, Vol. 23, CRC Press, Boca Raton, 2019, 147–218.
URL https://doi.org/10.1201/9781315114378

[305]   Abdullayev, Y.; Sudjaev, A.; Autschbach, J., ‘Computational Investigation of Catalytic Effects of CX3COOH (X=F,Cl,H) on the Three-component Cyclocondensation Reaction’, J. Mol. Model. 2019, 25, 173 (7 pages).
URL https://doi.org/10.1007/s00894-019-4059-7

[304]   Heit, Y. N.; Sergentu, D.-C.; Autschbach, J., ‘Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions’, Phys. Chem. Chem. Phys. 2019, 21, 5586–5597.
URL https://doi.org/10.1039/C8CP07849A

[303]   Anderson, J. S. M.; Rodríguez, J. I.; Ayers, P. W.; Trujillo-Gonzáles, D. E.; Goetz, A. W.; Autschbach, J.; Castillo-Alvarado, F. L.; Yamashita, K., ‘Molecular QTAIM Topology Is Sensitive to Relativistic Corrections’, Chem. Eur. J. 2019, 25, 2538–2544.
URL https://doi.org/10.1002/chem.201804464

[302]   Valiyev, I.; Abdullayev, Y.; Yagubova, S.; Baybekov, S.; Salmanov, C.; Autschbach, J., ‘Experimental and computational study of metal-free Brønsted acidic ionic liquid catalyzed benzylic C(sp3)–H bond activation and C-N, C-C cross couplings’, J. Mol. Liq. 2019, 280, 410–419.
URL https://doi.org/10.1016/j.molliq.2019.02.035

[301]   Philips, A.; Marchenko, A.; Ducati, L. C.; Autschbach, J., ‘Quadrupolar 14N NMR Relaxation from Force-Field and Ab-Initio Molecular Dynamics in Different Solvents’, J. Chem. Theory Comput. 2019, 15, 509–519.
URL https://doi.org/10.1021/acs.jctc.8b00807

[300]   Gendron, F.; Autschbach, J.; Malrieu, J.-P.; Bolvin, H., ‘Magnetic coupling in the Ce(III) dimer Ce2(COT)3’, Inorg. Chem. 2019, 58, 581–593.
URL https://doi.org/10.1021/acs.inorgchem.8b02771

[299]   Gendron, F.; Bolvin, H.; Autschbach, J., ‘Complete Active Space (CAS) Wavefunction-Based Analysis of Magnetization and Electronic Structure’, in Chandrasekhar, V.; Pointillart, F. (editors), ‘Organometallic Magnets’, Vol. 64 of Topics in Organometallic Chemistry, Springer, Berlin, Heidelberg, 2018, 355–390.
URL https://doi.org/10.1007/3418˙2018˙6

[298]   Shen, C.; Srebro-Hooper, M.; Weymuth, T.; Krausbeck, F.; Lopez Navarrete, J. T.; Ramirez, F. J.; Nieto-Ortega, B.; Casado, J.; Reiher, M.; Autschbach, J.; Crassous, J., ‘Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity’, Chem. Eur. J. 2018, 24, 15067–15079.
URL https://doi.org/10.1002/chem.201803069

[297]   Surbella III, R. G.; Ducati, L. C.; Autschbach, J.; Pellegrini, K. L.; McNamara, B. K.; Schwantes, J. M.; Cahill, C. L., ‘Plutonium nitrato chloro complexes: Ligand competition and computational metrics for assembly and bonding’, Chem. Commun. 2018, 54, 12014–12017.
URL https://doi.org/10.1039/c8cc05578e

[296]   Bouvier, R.; Durand, R.; Favereau, L.; Srebro-Hooper, M.; Dorcet, V.; Roisnel, T.; Vanthuyne, N.; Vesga, Y.; Donnelly, J.; Hernandez, F.; Autschbach, J.; Trolez, Y.; Crassous, J., ‘Helicenes grafted with 1,1,4,4-tetracyanobutadiene moieties: π-helical push-pull systems with strong electronic circular dichroism and two-photon absorption’, Chem. Eur. J. 2018, 24, 14484–14494.
URL https://doi.org/10.1002/chem.201802763

[295]   Sergentu, D.-C.; Duignan, T. J.; Autschbach, J., ‘Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes’, J. Phys. Chem. Lett. 2018, 9, 5583–5591.
URL https://doi.org/10.1021/acs.jpclett.8b02412

[294]   Sergentu, D.-C.; Gendron, F.; Autschbach, J., ‘Similar ligand-metal bonding for transition metals and actinides? 5f1-Uranocene versus 3dn metallocenes’, Chem. Sci. 2018, 9, 6292–6306.
URL https://doi.org/10.1039/C7SC05373H

[293]   Zhang, X.; Li, W.-L.; Feng, L.; Chen, X.; Hansen, A.; Grimme, S.; Fortier, S.; Sergentu, D.-C.; Duignan, T. J.; Autschbach, J.; Wang, S.; Wang, Y.; Velkos, G.; Popov, A. A.; Aghdassi, N.; Duhm, S.; Li, X.; Li, J.; Echegoyen, L.; Schwarz, W. H. E.; Chen, N., ‘A Diuranium Carbide Cluster Stabilized Inside a C80 Fullerene Cage’, Nat. Commun. 2018, 9, 2753.
URL https://doi.org/10.1038/s41467-018-05210-8

[292]   Gendron, F.; Autschbach, J., ‘Electronic Structure of the Actinide Elements’, in Evans, W. J.; Hanusa, T. P. (editors), ‘The Heaviest Metals: Science and Technology of the Actinides and Beyond’, Encyclopedia of Inorganic and Bioinorganic Chemistry, John Wiley & Sons, Chichester, UK, 2018, 59–76.
URL https://doi.org/10.1002/9781119951438.eibc2530

[291]   Pakula, R.; Srebro-Hooper, M.; Fry, C.; Reich, H.; Autschbach, J.; Berry, J. F., ‘Palladium Acetate Revisited: Unusual Ring Current Effects, One-Electron Reduction, and Metal-Metal Bonding’, Inorg. Chem. 2018, 57, 8046–8049.
URL https://doi.org/10.1021/acs.inorgchem.8b01369

[290]   Tondreau, A. M.; Duignan, T. J.; Stein, B.; Fleischauer, V. E.; Autschbach, J.; Batista, E. R.; Boncella, J. M.; Ferrier, M. G.; Kozimor, S. A.; Mocko, V.; Neidig, M. L.; Cary, S. K.; Yang, P., ‘A Pseudo-Tetrahedral Uranium (V) Complex’, Inorg. Chem. 2018, 57, 8106–8115.
URL https://doi.org/10.1021/acs.inorgchem.7b03139

[289]   Tsitovich, P. B.; Gendron, F.; Nazarenko, A. Y.; Livesay, B. N.; Lopez, A. P.; Shores, M. P.; Autschbach, J.; Morrow, J. R., ‘Low Spin Fe(III) Macrocyclic Complexes of Imidazole-appended 1,4,7-Triazacyclononane as Paramagnetic Probes’, Inorg. Chem. 2018, 57, 8364–8374.
URL https://doi.org/10.1021/acs.inorgchem.8b01022

[288]   Rungthanaphatsophon, P.; Duignan, T. J.; Myers, A. J.; Vilanova, S. P.; Barnes, C. L.; Autschbach, J.; Batista, E. R.; Yang, P.; Walensky, J. R., ‘Influence of Substituents on the Electronic Structure of Mono- and Bis(Phosphido) Thorium(IV) Complexes’, Inorg. Chem. 2018, 57, 7270–7278.
URL https://doi.org/10.1021/acs.inorgchem.8b00922

[287]   Alessandri, R.; Zulfikri, H.; Autschbach, J.; Bolvin, H., ‘Crystal field in rare-earth complexes: From electrostatics to bonding’, Chem. Eur. J. 2018, 24, 5538–5550.
URL https://doi.org/10.1002/chem.201705748

[286]   Saleh, N.; Vanthuyne, N.; Bonvoisin, J.; Autschbach, J.; Srebro-Hooper, M.; Crassous, J., ‘Redox-triggered chiroptical switching activity of ruthenium(III)-bis-(β-diketonato) complexes bearing a bipyridine-helicene ligand’, Chirality 2018, 30, 592–601.
URL https://doi.org/10.1002/chir.22835

[285]   Surbella III, R. G.; Ducati, L.; Autschbach, J.; Deifel, N.; Cahill, C., ‘Thermochromic uranyl isothiocyanates: Influencing charge transfer bands with supramolecular structure’, Inorg. Chem. 2018, 57, 2455–2471.
URL https://doi.org/10.1021/acs.inorgchem.7b02702

[284]   Qiao, Y.; Sergentu, D.-C.; Yin, H.; Zabula, A. V.; Cheisson, T.; McSkimming, A.; Manor, B. C.; Carroll, P. J.; Anna, J. M.; Autschbach, J.; Schelter, E. J., ‘Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores’, J. Am. Chem. Soc. 2018, 140, 4588–4595.
Selected by the editors for journal over
URL https://doi.org/10.1021/jacs.7b13339

[283]   Viesser, R. V.; Ducati, C. Lucas; Tormena, C. F.; Autschbach, J., ‘The Halogen Effect on the 13C NMR Chemical Shift in Substituted Benzenes’, Phys. Chem. Chem. Phys. 2018, 20, 11247–11259.
URL https://doi.org/10.1039/C8CP01249K

[282]   Pal, A. K.; Duignan, T. J.; Autschbach, J., ‘Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods’, Phys. Chem. Chem. Phys. 2018, 20, 7303–7316.
URL https://doi.org/10.1039/C7CP08655E

[281]   Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E., ‘Extended Hückel Calculations on Solids using the Open-Source Chemical Editor and Visualizer Avogadro’, J. Chem. Educ. 2018, 95, 331–337.
URL https://doi.org/10.1021/acs.jchemed.7b00698

[280]   Heit, Y. N.; Gendron, F.; Autschbach, J., ‘Calculation of dipole-forbidden 5f absorption spectra of uranium(V) hexa-halide complexes’, J. Phys. Chem. Lett. 2018, 9, 887–894.
URL https://doi.org/10.1021/acs.jpclett.7b03441

[279]   Dhbaibi, K.; Favereau, L.; Srebro-Hooper, M.; Jean, M.; Vanthuyne, N.; Zinna, F.; Jamoussi, B.; Di Bari, L.; Autschbach, J.; Crassous, J., ‘Exciton coupling in diketopyrrolopyrrole-helicene derivatives leads to red and near-infrared circularly polarized luminescence’, Chem. Sci. 2018, 9, 735–742.
URL https://doi.org/10.1039/C7SC04312K

[278]   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. 2017, 23, 15355–15369.
Selected by the editors for journal cover
URL https://doi.org/10.1002/chem.201703759

[277]   Martell, J. D.; Porter-Zasada, L. B.; Forse, A. C.; Siegelman, R. L.; Gonzalez, M. I.; Oktawiec, J.; Runcevski, T.; Xu, J.; Srebro-Hooper, M.; Milner, P. J.; Colwell, K. A.; Autschbach, J.; Reimer, J. A.; Long, J. R., ‘Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework’, J. Am. Chem. Soc. 2017, 139, 16000–16012.
URL https://doi.org/10.1021/jacs.7b09983

[276]    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. 2017, 139, 10843–10855.
URL https://doi.org/10.1021/jacs.7b05689

[275]   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., ‘Electronic Structure and Properties of Berkelium Iodates’, J. Am. Chem. Soc. 2017, 139, 13361–13375.
URL https://doi.org/10.1021/jacs.7b05569

[274]   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’, Chem. Commun. 2017, 53, 10816–10819.
URL https://doi.org/10.1039/C7CC05988D

[273]   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. 2017, 8, 6570–6576.
URL https://doi.org/10.1039/c7sc02163a

[272]   Philips, A.; Marchenko, A.; 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. 2017, 13, 4397–4409.
URL https://doi.org/10.1021/acs.jctc.7b00584

[271]   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. 2017, 13, 3614–3625.
URL https://doi.org/10.1021/acs.jctc.7b00526

[270]   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. 2017, 8, 5969–5978.
URL https://doi.org/10.1039/C7SC01347G

[269]   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://doi.org/10.1002/anie.201704263

[268]   Marchenko, L. A. Truflandier; 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 https://doi.org/10.1021/acs.inorgchem.7b00396

[267]   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://doi.org/10.1039/C7CP02572F

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

[265]   Gendron, F.; Autschbach, J., ‘Puzzling lack of temperature dependence of the PuO2 magnetic susceptibility explained according to ab-initio wavefunction calculations’, J. Phys. Chem. Lett. 2017, 8, 673–678.
URL https://doi.org/10.1021/acs.jpclett.6b02968

[264]   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 https://doi.org/10.1002/open.201700046

[263]   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 https://doi.org/10.1021/acs.inorgchem.6b03094

[262]   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 https://doi.org/10.1021/acs.jctc.6b01014

[261]   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 https://doi.org/10.1002/chem.201604398

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

[259]   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 https://doi.org/10.1007/978-3-642-41611-8˙17-1

[258]   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 https://doi.org/10.1007/978-3-642-41611-8˙12-1

[257]   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 https://doi.org/10.1021/acs.jctc.6b00462

[256]   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 https://doi.org/10.1021/acs.jctc.6b00889

[255]   Viesser, R. V.; Ducati, C. Lucas; 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 https://doi.org/10.1039/C6CP04853F

[254]   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 https://doi.org/10.1021/acs.jpca.6b09975

[253]   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 https://doi.org/10.1021/acs.inorgchem.6b02180

[252]   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 https://doi.org/10.1002/open.201600066

[251]   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 https://doi.org/10.1021/acs.inorgchem.6b00735

[250]   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 https://doi.org/10.1039/C6CP06129J

[249]   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 https://doi.org/10.1126/science.aaf3762

[248]   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 https://doi.org/10.1039/C6CP04260K

[247]   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 https://doi.org/10.1039/C5CP07667F

[246]   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 https://doi.org/10.1016/j.cplett.2016.08.038

[245]   El Sayed Moussa, M.; Chen, H.; Wang, Z.; Srebo, M.; Vanthuyne, N.; Chevance, S.; Roussel, C.; Williams, J. A. G.; Autschbach, J.; Réau, 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 https://doi.org/10.1002/chem.201600126

[244]   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 https://doi.org/10.1039/c6cc04257k

[243]   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 https://doi.org/10.1002/anie.201601633

[242]   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 https://doi.org/10.1021/acs.jctc.6b00238

[241]   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 https://doi.org/10.1039/C6DT00634E

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

[239]   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 https://doi.org/10.1039/C6CC01748G

[238]   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 https://doi.org/10.1002/chem.201504174

[237]   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 https://doi.org/10.1021/acs.jctc.5b01060

[236]   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.-Å.; 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 https://doi.org/10.1002/jcc.24221

[235]   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.
Selected by the editors for journal back-cover
URL https://doi.org/10.1002/chem.201502346

[234]   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 https://doi.org/10.1039/C5DT02858B

[233]    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 https://doi.org/10.1021/acs.jpclett.5b00932

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

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

[230]   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 https://doi.org/10.1021/acs.inorgchem.5b00446

[229]   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 https://doi.org/10.1021/acs.jctc.5b00335

[228]   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 https://doi.org/10.1039/C5SC01029B

[227]   Viesser, R. V.; Ducati, C. Lucas; 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 https://doi.org/10.1039/C5CP02026C

[226]   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 https://doi.org/10.1039/c5cc00453e

[225]   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 https://doi.org/10.1002/9781118688304.ch12

[224]   Martin, B.; Autschbach, J., ‘Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules’, J. Chem. Phys. 2015, 142, 054108.
URL https://doi.org/10.1063/1.4906318

[223]   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 https://doi.org/10.1021/ct500988h

[222]   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 https://doi.org/10.1002/chem.201405176

[221]   Gendron, F.; Le Guennic, B.; Autschbach, J., ‘Magnetic properties and electronic structures of Ar3UIV–L complexes with Ar = C 5(CH3)4H or C5H5 and L = CH 3, NO, and Cl’, Inorg. Chem. 2014, 53, 13174–13187.
URL https://doi.org/10.1021/ic502365h

[220]   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 https://doi.org/10.1021/ct500712w

[219]   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 https://doi.org/10.1002/9780470027318.a9173

[218]   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 https://doi.org/10.1021/ic501004u

[217]   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 https://doi.org/10.1063/1.4895971

[216]   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 https://doi.org/10.1021/ic501168a

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

[214]   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 https://doi.org/10.1021/ct500385a

[213]   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 https://doi.org/10.1021/ct500292c

[212]   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 https://doi.org/10.1021/ed400902c

[211]   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 https://doi.org/10.1002/chem.201305039

[210]   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 https://doi.org/10.1002/chem.201303821

[209]   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 https://doi.org/10.1039/C3SC53442A

[208]   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 https://doi.org/10.1021/ja4076277

[207]   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 https://doi.org/10.1021/ct4009975

[206]    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 https://doi.org/10.1021/ct5000617

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

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

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

[202]   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 https://doi.org/10.1021/ct400649r

[201]   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 https://doi.org/10.1126/science.1243200

[200]   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 https://doi.org/10.1002/chir.22201

[199]   Shen, C.; Anger, E.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Roussel, C.; Autschbach, J.; Réau, 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 https://doi.org/10.1002/chem.201302479

[198]   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 https://doi.org/10.1002/chem.201301301

[197]   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 https://doi.org/10.1080/00268976.2013.796415

[196]   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 https://doi.org/10.1021/ac402004z

[195]   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 https://doi.org/10.1002/cphc.201300256

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

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

[192]   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 https://doi.org/10.1021/ct400419s

[191]   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 https://doi.org/10.1071/CH13264

[190]   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’, Vol. 3 of Science & Technology of Atomic, Molecular, Condensed Matter & Biological Systems, Elsevier, Amsterdam, 2013, 69–117.
URL https://doi.org/10.1016/B978-0-444-59411-2.00004-6

[189]    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 https://doi.org/10.1021/cm4004118

[188]   Vreshch, V.; Moussa, M. E. S.; Nohra, B.; Srebro, M.; Vanthuyne, N.; Roussel, C.; Autschbach, J.; Crassous, J.; Lescop, C.; Réau, 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 https://doi.org/10.1002/anie.201207251

[187]   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 https://doi.org/10.1021/ct301114z

[186]   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 https://doi.org/10.1039/C3TC31131G

[185]    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 https://doi.org/10.1021/ct3009864

[184]   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 https://doi.org/10.1080/00958972.2013.773428

[183]   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 https://doi.org/10.1140/epjd/e2013-30570-3

[182]   Anger, E.; Srebro, M.; Vanthuyne, N.; Toupet, L.; Rigaut, S.; Roussel, C.; Autschbach, J.; Crassous, J.; Réau, 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.
Selected by the editors for journal cover
URL https://doi.org/10.1021/ja304424t

[181]   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 pages).
URL https://doi.org/10.1103/PhysRevLett.109.226405

[180]    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 https://doi.org/10.1021/jz3015937

[179]   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 https://doi.org/10.1021/ct300839y

[178]   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 https://doi.org/10.1002/chem.201200746

[177]   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 https://doi.org/10.1021/ja3040762

[176]   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 https://doi.org/10.1021/ct300623j

[175]   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 https://doi.org/10.1021/ja3061529

[174]    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 https://doi.org/10.1021/ic300868v

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

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

[171]   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 https://doi.org/10.1021/jz201685r

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

[169]   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 https://doi.org/10.1016/j.comptc.2011.08.027

[168]   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 https://doi.org/10.1021/ct2008507

[167]   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 https://doi.org/10.1021/ct200764g

[166]   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’, Vol. 1: Instrumentation, Methodologies, and Theoretical Simulations, John Wiley & Sons, New York, 2012, 593–642.
URL https://onlinelibrary.wiley.com/doi/10.1002/9781118120187.ch21/summary

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

[164]   Anger, E.; Rudolph, M.; Norel, L.; Zrig, S.; Shen, C.; Vanthuyne, N.; Toupet, L.; Williams, J. A. G.; Roussel, C.; Autschbach, J.; Crassous, J.; Réau, 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 https://doi.org/10.1002/chem.201101866

[163]   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 https://pubs.acs.org/doi/abs/10.1021/jp2055409

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

[161]    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 https://doi.org/10.1021/ct200408j

[160]   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 https://doi.org/10.1016/j.chemphys.2011.03.022

[159]   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 https://doi.org/10.1021/jp2093725

[158]   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 https://doi.org/10.1021/ct200143w

[157]   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 https://doi.org/10.1139/v11-054

[156]   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 https://doi.org/10.1002/cphc.201000997

[155]   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 https://doi.org/10.1021/ic102174b

[154]   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 https://doi.org/10.1007/s00214-010-0880-x

[153]   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 https://doi.org/10.1021/ja111408v

[152]   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 https://doi.org/10.1007/128˙2010˙72

[151]   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 https://doi.org/10.1063/1.3607989

[150]   Anger, E.; Rudolph, M.; Shen, C.; Vanthuyne, N.; Toupet, L.; Roussel, C.; Autschbach, J.; Crassous, J.; Réau, 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 https://doi.org/10.1021/ja200129y

[149]   Zurek, E.; Autschbach, J., ‘Density functional calculations of NMR chemical shifts in carbon nanotubes’, in Bichoutskaia, E. (editor), ‘Computational Nanoscience’, Royal Society of Chemistry, London, 2011, 279–306.
URL https://doi.org/10.1039/BK9781849731331-00279

[148]   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 https://doi.org/10.1002/anie.201005431

[147]   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 https://doi.org/10.1021/jp111484z

[146]   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 https://doi.org/10.1021/ja108181y

[145]   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 https://doi.org/10.1002/anie.201004923

[144]   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 https://doi.org/10.1016/j.aca.2010.11.005

[143]   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.
Designated by the editors as very important paper (VIP)
URL https://doi.org/10.1002/chem.201001343

[142]   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 https://doi.org/10.1039/C0AN00707B

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

[140]   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 https://doi.org/10.1002/9780470930779.ch15

[139]   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 https://doi.org/10.1021/ja106509b

[138]   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 https://doi.org/10.1002/mrc.2632

[137]   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 https://doi.org/10.1002/chir.20863

[136]   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 https://doi.org/10.1021/ct1002847

[135]   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 https://doi.org/10.1364/OE.18.008713

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

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

[132]   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 https://doi.org/10.1002/cphc.201000054

[131]   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 https://doi.org/10.1063/1.3456544

[130]    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’, Vol. 10 of Challenges and Advances in Computational Chemistry and Physics, Springer, Dordrecht, 2010, 521–598.
URL https://doi.org/10.1007/978-1-4020-9975-5˙12

[129]   Graule, S.; Rudolph, M.; Shen, W.; Williams, J. A. G.; Lescop, C.; Autschbach, J.; Crassous, J.; Réau, 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 https://doi.org/10.1002/chem.200903234

[128]   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 https://doi.org/10.1002/cmr.a.20155

[127]   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 https://doi.org/10.1021/ja9096863

[126]   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 https://doi.org/10.1021/ct900535d

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

[124]   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 https://doi.org/10.1021/ic9011586

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

[122]   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 https://doi.org/10.1063/1.3263604

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

[120]   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 https://doi.org/10.1002/cphc.200900271

[119]   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 https://doi.org/10.1002/qua.22211

[118]   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 https://doi.org/10.1021/jo900998s

[117]   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 https://doi.org/10.1021/jo9009968

[116]   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 https://doi.org/10.1139/V09-040

[115]   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 https://doi.org/10.1063/1.3123765

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

[113]   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 https://doi.org/10.1021/ic802302v

[112]   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 https://doi.org/10.1139/V09-100

[111]   Autschbach, J., ‘Spectroscopic Properties obtained from Time–Dependent Density Functional Theory (TD-DFT)’, in Solomon, E. I.; Scott, R. A.; King, R. B. (editors), ‘Computational Inorganic and Bioinorganic Chemistry’, Vol. 9 of Encyclopedia of Inorganic Chemistry, John Wiley & Sons, Chichester, UK, 2009, 71–90.
URL https://doi.org/10.1002/0470862106.ia600

[110]   Graule, S.; Rudolph, M.; Vanthuyne, N.; Autschbach, J.; Roussel, C.; Crassous, J.; Réau, 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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://doi.org/10.1063/1.2969100

[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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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’, Vol. 2, part B of Conference Proceedings 963, American Institute of Physics, 2007, 1425–1428.
URL https://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’, Vol. 2, part B of Conference Proceedings 963, American Institute of Physics, 2007, 1421–1424.
URL https://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 https://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’, Vol. 1 of Conference Proceedings 963, American Institute of Physics, 2007, 138–167.
URL https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://doi.org/10.1364/OE.15.005730

[67]    Mort, B. C.; Autschbach, J., ‘Vibrational corrections to magneto–optical rotation: A computational study’, J. Phys. Chem. A 2007, 111, 5563–5571.
URL https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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’, Vol. 112 of Structure and Bonding, Springer, Heidelberg, 2004, 1–48.
URL https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://doi.org/10.1021/ja028721g

[17]    Autschbach, J.; Jorge, F. E.; Ziegler, T., ‘Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes’, Inorg. Chem. 2003, 42, 2867–2877.
URL https://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 https://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 https://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 https://doi.org/10.1021/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’, Vol. 9, John Wiley & Sons, Chichester, 2002, 306–323.
URL https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://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 https://doi.org/10.1063/1.481874

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Author’s Manuscripts (PDF) of Selected Review Articles and Book Chapters

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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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Conference Talks, Seminars & Workshops (Invited)



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© 2002 – 2023 J. Autschbach.