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There is usually some work ’in preparation’ :-) Further down on this page, you can find a list of papers that are either published, in press, or that have been submitted to a journal. See also our Google Scholar and Publons / ResearcherID / Web of Science profiles for articles that have been published and indexed. Please email us if you would like to receive a reprint of any of the papers listed here. For most of the papers listed here there are also links to the publisher’s web site (usually via a DOI link) where the article can be downloaded. PDFs of the manuscripts of selected review articles are provided for download as-is in the next section.
Quantum Theory for Chemical Applications, published by Oxford University Press, is a full-featured quantum theory textbook for beginners as well as more experienced students and researchers. See this URL for a table of contents and other information about the text, and for ordering information. The book is also available from other sellers, including Amazon.
[341] 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 CeIV-Aryl Complex with an Anomalous 13C Chemical Shift’, submitted.
[340] Ordoñez, O.; Yu, X.; Wu, G.; Autschbach, J.; Hayton, T. W., ‘Synthesis and Characterization of two Uranyl-Aryl “Ate” Complexes’, Chem. Eur. J. 2020, accepted.
[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. 2020, accepted.
[338] 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. 2020, accepted.
[337] 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. 2020,
accepted.
URL https://doi.org/10.1039/D0CP06012G
[336] 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
[335] 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
[334] 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
[333] 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
[332] 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
[331] 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
[330] 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
[329] Prokopiou, G.; Autschbach, J.; Kronik, L., ‘Assessment of the
performance of optimally-tuned range-separated hybrid functionals
for nuclear magnetic shielding calculations’, Advanced Theory and
Simulations 2020, 3, 2000083.
URL https://doi.org/10.1002/adts.202000083
[328] 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
[327] 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
[326] 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 (Koji Nakanishi special issue), 741–752.
URL http://dx.doi.org/10.1002/chir.23194
[325] 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
[324] 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
[323] 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
[322] 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.
URL https://doi.org/10.1063/5.0004835
[321] 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.
URL https://doi.org/10.1063/5.0004997
[320] 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
[319] 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
[318] E.Hasanov, E.; Rahimov, R. A.; Abdullayev, Y.; H.Asadov, Z.;
Ahmadova, G. A.; M.Isayeva, A.; Ahmadbayova, S. F.; I.Zubkov,
F.; JochenAutschbach, ‘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
[317] 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
[316] 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
[315] 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
[314] 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
[313] 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
[312] 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
[311] 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
[310] 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
[309] 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
[308] Staun, S. L.; Sergentu, D.-C.; Wu, G.; Autschbach, J.; Hayton,
T. W., ‘Use of 15N NMR Spectroscopy to Probe 5f Covalency in a
Thorium Nitride’, Chem. Sci. 2019, 10, 6431–6436.
URL https://doi.org/10.1039/C9SC01960J
[307] Gendron, F.; Moore II, B.; Cador, O.; Pointillart, F.; Autschbach,
J.; LeGuennic, 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
[306] 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
[305] Servis, M. J.; Liu, Z.; Martinez-Baez, E.; Su, J.; Stetina, T.;
Wildman, A.; Newcomb, K.; Autschbach, J.; Dixon, D. A.; Maginn,
E. J.; Batista, E. R.; Yang, P.; Li, X.; Clark, A. E., ‘Solvent
Extraction Through the Lens of Advanced Modeling and Simulation’,
in Moyer, B. A. (editor), ‘Ion Exchange and Solvent Extraction’,
volume 23, CRC Press, Boca Raton, 2019.
URL https://doi.org/10.1201/9781315114378
[304] 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
[303] 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
[302] 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
[301] 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
[300] 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
[299] 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
[298] 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’, Topics in Organometallic Chemistry,
Springer, Berlin, Heidelberg, 2018.
URL https://doi.org/10.1007/3418_2018_6
[297] 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
[296] 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
[295] 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
[294] Sergentu, D.-C.; Duignan, J. T.; 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
[293] 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
[292] 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
[291] Gendron, F.; Autschbach, J., ‘Electronic Structure of the Actinide
Elements’, in Hanusa, T. P.; Evans, W. J. (editors), ‘The Heaviest
Metals: Science and Technology of the Actinides and Beyond’,
Encyclopedia of Inorganic and Bioinorganic Chemistry, John Wiley &
Sons, Chichester, UK, 2018.
URL https://doi.org/10.1002/9781119951438.eibc2530
[290] Pakula, R.; Srebro-Hooper, M.; Fry, C.; Reich, H.; Autschbach,
J.; Berry, J., ‘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
[289] 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
[288] 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
[287] 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
[286] 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
[285] 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
[284] Surbella, R.; 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
[283] 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.
URL https://doi.org/10.1021/jacs.7b13339
[282] Viesser, R. V.; Ducati, Lucas, C.; 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
[281] 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
[280] 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
[279] 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
[278] 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
[277] 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.
URL https://doi.org/10.1002/chem.201703759
[276] 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
[275] 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
[274] 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
[273] 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
[272] 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
[271] 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
[270] 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
[269] 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
[268] Hellou, N.; Srebro-Hooper, M.; Favereau, L.; Zinna, F.; Caytan,
E.; Toupet, L.; Dorcet, V.; Jean, M.; Vanthuyne, N.; Williams, A. G.;
Di Bari, L.; Autschbach, J.; Crassous, J., ‘Enantiopure cycloiridiated
complexes bearing a pentahelicenic N-heterocyclic carbene and
displaying long-lived circularly polarized phosphorescence’, Angew.
Chem. Int. Ed. 2017, 56, 8236–8239.
URL https://doi.org/10.1002/anie.201704263
[267] Marchenko, A. Truflandier, L.; 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
[266] Gendron, F.; Fleischauer, V. E.; Duignan, T. J.; Scott, B. L.;
Löble, M. W.; Cary, S. K.; Kozimor, S.; Bolvin, H.; Neidig,
M. L.; Autschbach, J., ‘Magnetic circular dichroism of UCl6− in the
ligand-to-metal charge-transfer spectral region’, Phys. Chem. Chem.
Phys. 2017, 19, 17300–17313.
URL https://doi.org/10.1039/C7CP02572F
[265] 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
[264] 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
[263] Moore II, B.; Schrader, R. L.; Kowalski, K.; Autschbach, J.,
‘Electronic π to π∗ excitations of rhodamine dyes exhibit a
time-dependent Kohn-Sham theory ‘cyanine problem”, ChemistryOpen
2017, 6, 385–392.
URL https://doi.org/10.1002/open.201700046
[262] Cortijo,
M.; Viala, C.; Reynaldo, T.; Favereau, L.; Fabing, I.; Srebro-Hooper,
M.; Autschbach, J.; Ratel-Ramond, N.; Crassous, J.; Bonvoisin, J.,
‘Synthesis, spectroelectrochemical behaviour and chiroptical switching
of tris(β-diketonato) complexes of Ruthenium(III), Chromium(III),
and Cobalt(III)’, Inorg. Chem. 2017, 56, 4556–4568.
URL https://doi.org/10.1021/acs.inorgchem.6b03094
[261] Autschbach, J., ‘Relativistic effects on electron-nucleus hyperfine
coupling studied with an ‘exact 2-component’ (X2C) method’, J. Chem.
Theory Comput. 2017, 13, 710–718.
URL https://doi.org/10.1021/acs.jctc.6b01014
[260] Shen, C.; Srebro-Hooper, M.; Jean, M.; Vanthuyne, N.; Toupet,
L.; Williams, J. A. G.; Torres, A. R.; Riives, A. J.; Muller, G.;
Autschbach, J.; Crassous, J., ‘Synthesis and chiroptical properties of
hexa-, octa- and deca-azaborahelicenes: influence of the helicene’s size
and of the number of boron atoms’, Chem. Eur. J. 2017, 23, 407–418.
URL https://doi.org/10.1002/chem.201604398
[259] 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
[258] Xiao, Y.; Liu, W.; Autschbach, J., ‘Relativistic theories of NMR
shielding’, in Liu, W. (editor), ‘Handbook of Relativistic Quantum
Chemistry’, Springer, Berlin, 2017, 657–692.
URL https://doi.org/10.1007/978-3-642-41611-8_17-1
[257] Bolvin, H.; Autschbach, J., ‘Relativistic methods for calculating
Electron Paramagnetic Resonance (EPR) parameters’, in Liu, W.
(editor), ‘Handbook of Relativistic Quantum Chemistry’, Springer,
Berlin, 2017, 725–763.
URL https://doi.org/10.1007/978-3-642-41611-8_12-1
[256] Gendron, F.; Autschbach, J., ‘Ligand NMR chemical shift
calculations for paramagnetic metal complexes: 5f1 vs. 5f2 actinides’,
J. Chem. Theory Comput. 2016, 12, 5309–5321.
URL https://doi.org/10.1021/acs.jctc.6b00462
[255] Knecht, S.; Keller, S.; Autschbach, J.; Reiher, M., ‘A nonorthogonal
state-interaction approach for matrix product state wave functions’, J.
Chem. Theory Comput. 2016, 12, 5881–5894.
URL https://doi.org/10.1021/acs.jctc.6b00889
[254] Viesser, R. V.; Ducati, Lucas, C.; Autschbach, J.; Tormena, C. F.,
‘NMR Spin-Spin Coupling Constants: Bond angle dependence of the
sign and magnitude of the vicinal 3JHF coupling’, Phys. Chem. Chem.
Phys. 2016, 18, 24119–24128.
URL https://doi.org/10.1039/C6CP04853F
[253] Krausbeck, F.; Autschbach, J.; Reiher, M., ‘Calculated Resonance
Vibrational Raman Optical Activity Spectra of Naproxen and
Ibuprofen’, J. Phys. Chem. A 2016, 120, 9740–9748.
URL https://doi.org/10.1021/acs.jpca.6b09975
[252] Ducati, L. C.; Marchenko, A.; Autschbach, J., ‘NMR J-coupling
constants of Tl–Pt bonded metal complexes in aqueous solution:
Ab-initio molecular dynamics and localized orbital analysis’, Inorg.
Chem. 2016, 55, 12011–12023.
URL https://doi.org/10.1021/acs.inorgchem.6b02180
[251] Abdullayev, Y.; Abbasov, V.; Ducati, L. C.;
Talybov, A.; Autschbach, J., ‘Ionic Liquid Solvation versus Catalysis:
Computational Insight from a Multisubstituted Imidazole Synthesis in
[Et2NH2][HSO4]’, ChemistryOpen 2016, 5, 460–469.
URL https://doi.org/10.1002/open.201600066
[250] Mounce, A. M.; Yasuoka, H.; Koutroulakis, G.; Lee, J. A.; Cho,
H.; Gendron, F.; Zurek, E.; Scott, B. L.; Truijlo, J. A.; Slemmons,
A. K.; Cross, J. N.; Thompson, J. D.; Kozimor, S. A.; Bauer,
E. D.; Autschbach, J.; Clark, D. L., ‘Nuclear Magnetic Resonance
Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6’,
Inorg. Chem. 2016, 55, 8371–8380.
URL https://doi.org/10.1021/acs.inorgchem.6b00735
[249] Greif, A.; Hrobarik, P.; Autschbach, J.; Kaupp, M., ‘Giant
Spin-Orbit Effects on 1H and 13C NMR Shifts for Uranium(VI)
Complexes Revisited: Role of the Exchange-Correlation Response
Kernel, Bonding Analyses, and New Predictions’, Phys. Chem. Chem.
Phys. 2016, 18, 30462–30474.
URL https://doi.org/10.1039/C6CP06129J
[248] Silver, M. A.; Cary, S. K.; Johnson, J. A.; Baumbach, R. E.;
Arico, A. A.; Luckey, M.; Urban, M.; Wang, J. C.; Polinski, M. J.;
Chemey, A.; Liu, G.; Chen, K.-W.; Van Cleve, S. M.; Marsh, M. L.;
Eaton, T. M.; van de Burgt, L. J.; Gray, A. L.; Hobart, D. E.;
Hanson, K.; Maron, L.; Gendron, F.; Autschbach, J.; Speldrich,
M.; Kögerler, P.; Yang, P.; Braley, J.; Albrecht-Schmitt, T. E.,
‘Characterization of berkelium(III) dipicolinate and borate compounds
in solution and the solid state’, Science 2016, 353, aaf3762.
URL https://doi.org/10.1126/science.aaf3762
[247] Falls, Z.; Zurek, E.; Autschbach, J., ‘Computational prediction and
analysis of the 27Al solid-state NMR spectrum of methylaluminoxane
(MAO) at variable temperatures and field strengths’, Phys. Chem.
Chem. Phys. 2016, 18, 24106–24118.
URL https://doi.org/10.1039/C6CP04260K
[246] Martin, B.; Autschbach, J., ‘Kohn-Sham Calculations of NMR
shifts for paramagnetic 3d metal complexes: Protocols, impact of the
delocalization error, and analysis of the curious amide proton shifts of
a high-spin iron(II) macrocycle complex’, Phys. Chem. Chem. Phys.
2016, 18, 21051–21068.
URL https://doi.org/10.1039/C5CP07667F
[245] Rodríguez, J. I.; Uribe-Guerrero, E. A.; Baltazar-Méndez,
M. I.; Autschbach, J.; Castillo-Alvarado, F. L.; Gutiérrez-González,
I., ‘Size evolution relativistic DFT-QTAIM study on the gold cluster
complexes Au4-S-CnH2n-S-Au4’, Chem. Phys. Lett. 2016, 660, 287–294.
URL https://doi.org/10.1016/j.cplett.2016.08.038
[244] El Sayed Moussa, M.; Chen, H.; Wang, Z.; Srebo, M.; Vanthuyne,
N.; Chevance, S.; Roussel, C.; Williams, J. A. G.; Autschbach,
J.; Reau, R.; Duan, Z.; Lescop, C.; Crassous, J., ‘Bimetallic
gold(I) complexes with ethynyl-helicene and bis-phosphole ligands:
understanding the role of aurophillic interaction in their chiroptical
properties’, Chem. Eur. J. 2016, 22, 6075–6086.
URL https://doi.org/10.1002/chem.201600126
[243] Hellou, N.; Jahier-Diallo, C.; Baslé, O.; Srebro-Hooper, M.;
Toupet, L.; Roisnel, T.; Caytan, E.; Roussel, C.; Vanthuyne, N.;
Autschbach, J.; Mauduit, M.; Crassous, J., ‘Electronic and chiroptical
properties of chiral cycloiridiated complexes bearing helicenic NHC
ligands’, Chem. Commun. 2016, 52, 9243–9246.
URL https://doi.org/10.1039/c6cc04257k
[242] Shen, C.; Loas, G.; Srebro-Hooper, M.; Vanthuyne, N.; Toupet,
L.; Cador, O.; Paul, F.; López Navarrete, J. T.; Ramírez, F. J.;
Nieto-Ortega, B.; Casado, J.; Autschbach, J.; Vallet, M.; Crassous, J.,
‘Iron Alkynyl Helicenes: Redox-Triggered Chiroptical Tuning in the IR
and Near-IR Spectral Regions and Suitable for Telecommunications
Applications’, Angew. Chem. Int. Ed. 2016, 55, 8062–8066.
URL https://doi.org/10.1002/anie.201601633
[241] Duignan, T. J.; Autschbach, J., ‘Impact of the Kohn-Sham
Delocalization Error on the 4f Shell Localization and Population
in Lanthanide Complexes’, J. Chem. Theory Comput. 2016, 12,
3109–3121.
URL https://doi.org/10.1021/acs.jctc.6b00238
[240] Lukens, W. W.; Speldrich, M.; Yang, P.; Duignan, T. J.;
Autschbach, J.; Kögerler, P., ‘The roles of 4f and 5f orbitals in
bonding: A magnetochemical, crystal field, density functional theory,
and multi-reference wavefunction study’, Dalton Trans. 2016, 45,
11508–11521.
URL https://doi.org/10.1039/C6DT00634E
[239] Autschbach, J., ‘Orbitals for Analyzing Bonding and Magnetism of
Heavy-Metal Complexes’, Comments Inorg. Chem. 2016, 36, 215–244.
URL https://doi.org/10.1080/02603594.2015.1121874
[238] Isla, H.; Srebro-Hooper, M.; Jean, M.; Vanthuyne, N.; Roisnel,
T.; Lunkley, J. L.; Muller, G.; Williams, J. A. G.; Autschbach,
J.; Crassous, J., ‘Conformational changes and chiroptical switching
of enantiopure bis-helicenic terpyridine upon Zn2+ binding’, Chem.
Commun. 2016, 52, 5932–5935.
URL https://doi.org/10.1039/C6CC01748G
[237] Bensalah-Ledoux, A.; Pitrat, D.; Reynaldo, T.; Srebro-Hooper,
M.; Moore II, B.; Crassous, J.; Autschbach, J.; Guy, S.; Guy, L.,
‘Large-scale synthesis of helicene-like molecules for the design of
enantiopure thin films with strong chiroptical activity’, Chem. Eur. J.
2016, 22, 3333–3346.
URL https://doi.org/10.1002/chem.201504174
[236] Hu, Z.; Autschbach, J.; Jensen, L., ‘Simulating Third-order
Nonlinear Optical Properties Using Damped Cubic Response Theory
within Time-Dependent Density Functional Theory’, J. Chem. Theory
Comput. 2016, 12, 1294–1304.
URL https://doi.org/10.1021/acs.jctc.5b01060
[235] Aquilante, F.; Autschbach, J.; Carlson, R. K.; Chibotaru, L. F.;
Delcey, M. G.; Vico, L. D.; Fdez. Galván, I.; Ferré, N.; Frutos,
L. M.; Gagliardi, L.; Garavelli, M.; Giussani, A.; Hoyer, C. E.; Manni,
G. L.; Lischka, H.; Ma, D.; Malmqvist, P.-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
[234] Sutter, K.; Aucar, G. A.; Autschbach, J., ‘Analysis of Proton
NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital
Contributions’, Chem. Eur. J. 2015, 21, 18138–18155.
URL https://doi.org/10.1002/chem.201502346
[233] Gendron, F.; Pritchard, B.; Bolvin, H.; Autschbach, J., ‘Single-ion
4f element magnetism: An ab-initio look at Ln(COT)2−’, Dalton
Trans. 2015, 44, 19886–19900.
URL https://doi.org/10.1039/C5DT02858B
[232] Gendron, F.; Sharkas, K.; Autschbach, J.,
‘Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes
from First-Principles’, J. Phys. Chem. Lett. 2015, 6, 2183–2188.
URL https://doi.org/10.1021/acs.jpclett.5b00932
[231] Autschbach, J., ‘NMR Calculations for Paramagnetic Molecules
and Metal Complexes’, in Dixon, D. A. (editor), ‘Annual Reports in
Computational Chemistry’, volume 11, Elsevier, Amsterdam, 2015,
3–36.
URL https://doi.org/10.1016/bs.arcc.2015.09.006
[230] Srebro, M.; Anger, E.; Moore II, B.; Vanthuyne, N.; Roussel,
C.; Reau, R.; Autschbach, J.; Crassous, J., ‘Ruthenium-grafted
vinylhelicenes: Chiroptical properties and redox switching’, Chem. Eur.
J. 2015, 21, 17100–17115.
URL https://doi.org/10.1002/chem.201502237
[229] Greif, A.; Hrobarik, P.; Arbuznikov, A.; Autschbach, J.; Kaupp,
M., ‘A relativistic quantum-chemical analysis of the trans influence on
1H NMR shifts in square planar Pt(II) complexes’, Inorg. Chem. 2015,
54, 7199–7208.
URL https://doi.org/10.1021/acs.inorgchem.5b00446
[228] Moore II, B.; Sun, H.; Govind, N.; Kowalski, K.; Autschbach, J.,
‘Charge-transfer versus charge-transfer-like excitations revisited’, J.
Chem. Theory Comput. 2015, 11, 3305–3320.
URL https://doi.org/10.1021/acs.jctc.5b00335
[227] Chow, C. Y.; Bolvin, H.; Campbell, V. E.; Guillot, R.; Kampf,
J. W.; Wernsdorfer, W.; Gendron, F.; Autschbach, J.; Pecoraro,
V. L.; Mallah, T., ‘Assessing the exchange coupling in binuclear
lanthanide(III) complexes and the slow relaxation of the magnetization
in the antiferromagnetically coupled Dy2 derivative’, Chem. Sci. 2015,
6, 4148–4159.
URL https://doi.org/10.1039/C5SC01029B
[226] Viesser, R. V.; Ducati, Lucas, C.; Autschbach, J.; Tormena, C. F.,
‘Effects of Stereoelectronic Interactions on the Relativistic Spin-Orbit
and Paramagnetic Components of the 13C NMR Shielding Tensors of
Dihaloethenes’, Phys. Chem. Chem. Phys. 2015, 17, 19315–19324.
URL https://doi.org/10.1039/C5CP02026C
[225] Saleh, N.; Srebro, M.; Reynaldo, T.; Vanthuyne, N.; Toupet,
L.; Chang, V. Y.; Muller, G.; Williams, J. A. G.; Roussel,
C.; Autschbach, J.; Crassous, J., ‘Enantio-enriched CPL-active
helicene-bipyridine-rhenium complexes’, Chem. Commun. 2015, 51,
3754–3757.
URL https://doi.org/10.1039/c5cc00453e
[224] Autschbach, J.; Govind, N.; Atta-Fynn, R.; Bylaska, E. J.; Weare,
J. H.; de Jong, W. A., ‘Computational tools for predictive modeling
of properties in complex actinide systems’, in Dolg, M. (editor),
‘Computational methods in lanthanide and actinide chemistry’, John
Wiley & Sons, Chichester, UK, 2015, 299–342.
URL https://doi.org/10.1002/9781118688304.ch12
[223] Martin, B.; Autschbach, J., ‘Temperature dependence of contact
and dipolar NMR chemical shifts in paramagnetic molecules’, J. Chem.
Phys. 2015, 142, 054108.
URL https://doi.org/10.1063/1.4906318
Erratum ibid. 145 (2016), 049901.
https://doi.org/10.1063/1.4959030
[222] Sharkas, K.; Pritchard, B.; Autschbach, J., ‘Effects from spin-orbit
coupling on electron-nucleus hyperfine coupling calculated at the
restricted active space level for Kramers doublets’, J. Chem. Theory
Comput. 2015, 11, 538–549.
URL https://doi.org/10.1021/ct500988h
[221] Saleh, N.; Moore II, B.; Srebro, M.; Vanthuyne, N.; Toupet,
L.; Williams, J. A. G.; Roussel, C.; Deol, K. K.; Muller, G.;
Autschbach, J.; Crassous, J., ‘Acid-base triggered switching of
circularly polarized luminescence and electronic circular dichroism
in organic and organometallic helicenes’, Chem. Eur. J. 2015, 21,
1673–1681.
URL https://doi.org/10.1002/chem.201405176
[220] Gendron, F.; Le Guennic, B.; Autschbach, J., ‘Magnetic properties
and electronic structures of Ar3UIV–L complexes with Ar =
C5(CH3)4H− or C
5H5− and L = CH
3, NO, and Cl’, Inorg. Chem. 2014,
53, 13174–13187.
URL https://doi.org/10.1021/ic502365h
[219] Moore II, B.; Azzam, C.-E.; Planchat, A.; Adamo, C.; Autschbach,
J.; Jacquemin, D., ‘Electronic Band Shapes Calculated with
Optimally-Tuned Range-Separated Hybrid Functionals’, J. Chem.
Theory Comput. 2014, 10, 4599–4608.
URL https://doi.org/10.1021/ct500712w
[218] Autschbach, J., ‘Calculating NMR chemical shifts and J-couplings
for heavy-element compounds’, in Meyers, R. A.
(editor), ‘Encyclopedia of Analytical Chemistry’, John Wiley & Sons,
Chichester, UK, 2014.
URL https://doi.org/10.1002/9780470027318.a9173
[217] O’Keefe, C.; Johnston, K.; Sutter, K.; Autschbach, J.; Gauvin,
R.; Trebosc, J.; Delevoye, L.; Popoff, N.; Taoufik, M.; Oudatchin, K.;
Schurko, R., ‘An Investigation of Chlorine Ligands in Transition-Metal
Complexes via 35Cl Solid-State NMR: and Density Functional Theory
Calculations’, Inorg. Chem. 2014, 53, 9581–9597.
URL https://doi.org/10.1021/ic501004u
[216] Hu, Z.; Autschbach, J.; Jensen, L., ‘Simulation of resonance
hyper-Rayleigh scattering of molecules and metal clusters using a
time-dependent density functional theory approach’, J. Chem. Phys.
2014, 141, 124305.
URL https://doi.org/10.1063/1.4895971
[215] Gendron, F.; Pritchard, B.; Bolvin, H.; Autschbach, J.,
‘Magnetic Resonance Properties of Actinyl Carbonate Complexes and
Plutonyl(VI)-tris-nitrate’, Inorg. Chem. 2014, 53, 8577–8592.
URL https://doi.org/10.1021/ic501168a
[214] Autschbach, J.; Srebro, M., ‘Delocalization error and ‘functional
tuning’ in Kohn-Sham calculations of molecular properties’, Acc.
Chem. Res. 2014, 47, 2592–2602.
URL https://doi.org/10.1021/ar500171t
[213] Ziegler, T.; Krykunov, M.; Autschbach, J., ‘Derivation of the RPA
(Random Phase Approximation) Equation of ATDDFT (Adiabatic
Time Dependent Density Functional Ground State Response Theory)
from an Excited State Variational Approach Based on the Ground State
Functional’, J. Chem. Theory Comput. 2014, 10, 3980–3986.
URL https://doi.org/10.1021/ct500385a
[212] Zhekova, H.; Krykunov, M.; Autschbach, J.; Ziegler, T.,
‘Applications of Time Dependent and Time Independent Density
Functional Theory to the First π to π∗ Transition in Cyanine Dyes’, J.
Chem. Theory Comput. 2014, 10, 3299–3307.
URL https://doi.org/10.1021/ct500292c
[211] Pritchard, B.; Simpson, S.; Zurek, E.; Autschbach, J., ‘Computation
of chemical shifts for paramagnetic molecules: A laboratory experiment
for the undergraduate curriculum’, J. Chem. Educ. 2014, 91,
1058–1063.
URL https://doi.org/10.1021/ed400902c
[210] Gendron, F.; Páez-Hernández, D.; Notter, F.-P.; Pritchard,
B.; Bolvin, H.; Autschbach, J., ‘Magnetic properties and electronic
structure of neptunylVI complexes: Wavefunctions, orbitals, and
crystal-field models’, Chem. Eur. J. 2014, 20, 7994–8011.
URL https://doi.org/10.1002/chem.201305039
[209] Rohwer, L.; Höhn, C.; Autschbach, J.; Bauer, W.; Heinemann,
F. W.; Torrell, S. H.; Keller, I.; Shubina, T.; Steffen, J.; Zenneck,
U., ‘Optically Active Tetra-/tert-/butyl-P5-deltacyclene Epimers:
Preparation, Spectroscopy, Dynamic Equilibriums, H-D Exchange,
and Transition Metal Complex Chemistry’, Chem. Eur. J. 2014, 20,
5708–5720.
URL https://doi.org/10.1002/chem.201303821
[208] Shen, C.; Anger, E.; Srebro, M.; Vanthuyne, N.; Deol, K. K.;
Jefferson, T. D.; Muller, G.; Williams, J. A. G.; Toupet, L.; Roussel,
C.; Autschbach, J.; Réau, R.; Crassous, J., ‘Straightforward access
to mono- and bis-cycloplatinated helicenes that display circularly
polarized phosphorescence using crystallization resolution methods’,
Chem. Sci. 2014, 5, 1915–1927.
URL https://doi.org/10.1039/C3SC53442A
[207] Lucier, B.; Johnston, K.; Xu, W.; Hanson, J.; Senanayake, S.; Yao,
S.; Bourassa, M.; Srebro, M.; Autschbach, J.; Schurko, R., ‘Unravelling
the Structure of Magnus’ Pink Salt’, J. Am. Chem. Soc. 2014, 136,
1333–1351.
URL https://doi.org/10.1021/ja4076277
[206] Sun, H.; Autschbach, J., ‘Electronic energy gaps for π-conjugated
oligomers and polymers calculated with density functional theory’, J.
Chem. Theory Comput. 2014, 10, 1035–1047.
URL https://doi.org/10.1021/ct4009975
[205] Jacquemin, D.; Moore II, B.; Planchat, A.; Adamo, C.; Autschbach,
J., ‘Performance of an Optimally-Tuned Range-Separated Hybrid
Functional for 0-0 Electronic Excitation Energies’, J. Chem. Theory
Comput. 2014, 10, 1677–1685.
URL https://doi.org/10.1021/ct5000617
[204] Anger, E.; Srebro, M.; Vanthuyne, N.; Roussel, C.; Toupet, L.;
Autschbach, J.; Reau, R.; Crassous, J., ‘Helicene-grafted vinyl-and
carbene-osmium complexes: an example of acid-base chiroptical
switching’, Chem. Commun. 2014, 50, 2854–2856.
URL https://doi.org/10.1039/C3CC47825D
[203] Autschbach, J., ‘Relativistic calculations of magnetic resonance
parameters: Background and some recent developments’, Phil. Trans.
R. Soc. A 2014, 372, 20120489.
URL https://doi.org/10.1098/rsta.2012.0489
[202] Goetz, A.; Autschbach, J.; Visscher, L., ‘Calculation of nuclear
spin-spin coupling constants using frozen density embedding’, J. Chem.
Phys. 2014, 140, 104107.
URL https://doi.org/10.1063/1.4864053
[201] Moore II, B.; Autschbach, J., ‘Longest-wavelength electronic
excitations of linear cyanines: The role of electron delocalization and of
approximations in time-dependent density functional theory’, J. Chem.
Theory Comput. 2013, 9, 4991–5003.
URL https://doi.org/10.1021/ct400649r
[200] Kornecki, K. P.; Briones, J. F.; Boyarskikh, V.; Fullilove, F.;
Autschbach, J.; Schrote, K. E.; Lancaster, K. M.; Davies, H. M. L.;
Berry, J. F., ‘The First Direct Spectroscopic Characterization of
a Transitory Dirhodium Intermediate Bearing a Donor/Acceptor
Carbene Ligand’, Science 2013, 342, 351–354.
URL https://doi.org/10.1126/science.1243200
[199] El Sayed Moussa, M.; Srebro, M.; Anger, E.; Vanthuyne,
N.; Roussel, C.; Lescop, C.; Autschbach, J.; Crassous, J.,
‘Chiroptical properties of carbo[6]helicene derivatives bearing extended
π-conjugated cyano substituents’, Chirality 2013, 25, 455–465.
URL https://doi.org/10.1002/chir.22201
[198] Shen, C.; Anger, E.; Srebro, M.; Vanthuyne, N.; Toupet, L.;
Roussel, C.; Autschbach, J.; Reau, R.; Crassous, J., ‘Diastereo-
and enantioselective synthesis of organometallic bis(helicene)s by a
combination of CH activation and dynamic isomerization’, Chem. Eur.
J. 2013, 19, 16722–16728.
URL https://doi.org/10.1002/chem.201302479
[197] Srebro, M.; Autschbach, J., ‘Computational Analysis of 47∕49Ti
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
[196] Autschbach, J., ‘The role of the exchange-correlation response
kernel and scaling corrections in relativistic density functional
nuclear magnetic shielding calculations with the zeroth-order regular
approximation’, Mol. Phys. 2013, 111, 2544–2554.
URL https://doi.org/10.1080/00268976.2013.796415
[195] Wach, A.; Chen, J.; Falls, Z.; Lonie, D.; Mojica, E.-R.; Aga,
D.; Autschbach, J.; Zurek, E., ‘Determination of the Structures of
Molecularly Imprinted Polymers and Xerogels Using an Automated
Stochastic Approach’, Anal. Chem. 2013, 85, 8577–8584.
URL https://doi.org/10.1021/ac402004z
[194] Sun, H.; Autschbach, J., ‘Influence of the delocalization error
and applicability of optimal functional tuning in density functional
calculations of nonlinear optical properties of organic donor/acceptor
chromophores’, ChemPhysChem 2013, 14, 2450–2461.
URL https://doi.org/10.1002/cphc.201300256
[193] Autschbach, J., ‘Calculating electronic optical activity of
coordination compounds’, in Poeppelmeier, K.; Reedijk, J. (editors),
‘Comprehensive Inorganic Chemistry II’, volume 9, Elsevier, Oxford,
UK, 2013, 407–426.
URL https://doi.org/10.1016/B978-0-08-097774-4.00917-7
[192] Simpson, S.; Autschbach, J.; Zurek, E., ‘Computational Modeling of
Optical Rotation of Amino Acids’, J. Chem. Educ. 2013, 90, 656–660.
URL https://doi.org/10.1021/ed300680g
[191] Badu, S.; Truflandier, L. A.; Autschbach, J., ‘Quadrupolar NMR
Spin Relaxation Calculated Using Ab-initio Molecular Dynamics:
Group 1 and Group 17 Ions in Aqueous Solution’, J. Chem. Theory
Comput. 2013, 9, 4074–4086.
URL https://doi.org/10.1021/ct400419s
[190] Pandrala, M.; Li, F.; Wallace, L.; Steel, P. J.; Moore II,
B.; Autschbach, J.; Collins, J. G.; Keene, F. R., ‘Iridium(III)
Complexes containing 1,10-Phenanthroline and Derivatives - Synthetic,
Stereochemical and Structural Studies, and their Antimicrobial
Activity’, Aust. J. Chem. 2013, 66, 1065–1073.
URL https://doi.org/10.1071/CH13264
[189] Autschbach, J., ‘Relativistic effects on NMR parameters’, in
Contreras, R. H. (editor), ‘High Resolution Nuclear Magnetic
Resonance Parameters for Understanding Molecules and their
Electronic Structure’, volume 3 of Science & Technology of
Atomic, Molecular, Condensed Matter & Biological Systems, Elsevier,
Amsterdam, 2013, 69–117.
URL https://doi.org/10.1016/B978-0-444-59411-2.00004-6
[188] Vandendriessche, S.; Van Cleuvenbergen, S.; Willot, P.; Hennrich,
G.; Srebro, M.; Valev, V.; Koeckelberghs, G.; Clays, K.; Autschbach, J.;
Verbiest, T., ‘Giant Faraday rotation in mesogenic organic molecules’,
Chem. Mater. 2013, 25, 1139–1143.
URL https://doi.org/10.1021/cm4004118
[187] Vreshch, V.; Moussa, M. E. S.; Nohra, B.; Srebro, M.;
Vanthuyne, N.; Roussel, C.; Autschbach, J.; Crassous, J.; Lescop, C.;
Reau, R., ‘Assembly of Helicene-capped N,P,N,P,N-helicands within
CuI-Helicates: Impacting Chiroptical Properties by Ligand-Ligand
Charge Transfer’, Angew. Chem. Int. Ed. 2013, 52, 1968–1972.
URL https://doi.org/10.1002/anie.201207251
[186] Verma, P.; Autschbach, J.,
‘Relativistic density functional calculations of hyperfine coupling with
variational versus perturbational treatment of spin-orbit coupling’, J.
Chem. Theory Comput. 2013, 9, 1932–1948.
URL https://doi.org/10.1021/ct301114z
[185] Sun, H.; Tian, X.; Autschbach, J.; Yuan, Y.; Sun, J.; Liu, X.; Cao,
H.; Chen, C., ‘Spirooxazine-based Multifunctional Molecular Switches
with Tunable Photochromism and Nonlinear Optical Response’, J.
Mater. Chem. C 2013, 1, 5779–5790.
URL https://doi.org/10.1039/C3TC31131G
[184] Verma, P.; Autschbach, J., ‘Variational versus perturbational
treatment of spin-orbit coupling in relativistic density functional
calculations of electronic g-factors: Effects from spin-polarization and
exact exchange’, J. Chem. Theory Comput. 2013, 9, 1052–1067.
URL https://doi.org/10.1021/ct3009864
[183] Rezsnyak, C. E.; Autschbach, J.; Atwood, J. D.; Moncho, S.,
‘Reactions of Gold(III) Complexes with Alkenes in Aqueous Media:
Generation of a bis-(β-hydroxyalkyl)gold(III) Complex’, J. Coord.
Chem. 2013, 66, 1153–1165.
URL https://doi.org/10.1080/00958972.2013.773428
[182] Rodriguez,
J. I.; Baltazar-Mendez, M. I.; Autschbach, J.; Castillo-Alvarado,
F. L., ‘Molecular (global) and atom-in-cluster (local) polarizabilities
of medium-size gold nanoclusters: isomer structure effects’, Eur. Phys.
J. D 2013, 67, 109–115.
URL https://doi.org/10.1140/epjd/e2013-30570-3
[181] Anger, E.; Srebro, M.; Vanthuyne,
N.; Toupet, L.; Rigaut, S.; Roussel, C.; Autschbach, J.; Crassous, J.;
Reau, R., ‘Ruthenium-vinylhelicenes: remote metal-based tuning and
redox switching of the chiroptical properties of a helicene core’, J. Am.
Chem. Soc. 2012, 134, 15628–15631.
URL https://doi.org/10.1021/ja304424t
[180] Refaely-Abramson, S.; Sharifzadeh, S.; Govind, N.; Autschbach,
J.; Neaton, J. B.; Baer, R.; Kronik, L., ‘Quasiparticle spectra
from a non-empirical optimally-tuned range-separated hybrid density
functional’, Phys. Rev. Lett. 2012, 109, 226405–5.
URL https://doi.org/10.1103/PhysRevLett.109.226405
[179] Stein, T.; Autschbach, J.; Govind, N.; Kronik, L.; Baer, R.,
‘Curvature and frontier orbital energies in density functional theory’,
J. Phys. Chem. Lett. 2012, 3, 3740–3744.
URL https://doi.org/10.1021/jz3015937
[178] Moore II, B.; Srebro, M.; Autschbach, J., ‘Analysis of optical
activity in terms of bonds and lone-pairs: The exceptionally large
optical rotation of norbornenone’, J. Chem. Theory Comput. 2012, 8,
4336–4346.
URL https://doi.org/10.1021/ct300839y
[177] Autschbach, J.; Sutter, K.; Truflandier, L. A.; Brendler, E.; Wagler,
J., ‘Atomic contributions from spin-orbit coupling to 29Si NMR
chemical shifts in metallasilatrane complexes’, Chem. Eur. J. 2012, 18,
12803–12813.
URL https://doi.org/10.1002/chem.201200746
Corrigendum: ibid, page 15903.
[176] Sutter, K.; Autschbach, J., ‘Computational study and molecular
orbital analysis of NMR shielding, spin-spin coupling, and electric field
gradients of azido platinum complexes’, J. Am. Chem. Soc. 2012, 134,
13374–13385.
URL https://doi.org/10.1021/ja3040762
[175] Autschbach, J.; Peng, D.; Reiher, M., ‘Two-component relativistic
calculations of electric-field gradients using exact decoupling methods:
Spin-orbit and picture-change effects’, J. Chem. Theory Comput. 2012,
8, 4239–4248.
URL https://doi.org/10.1021/ct300623j
[174] Li, Z.; Boyarskikh, V.; Hansen, J.; Autschbach, J.; Musaev, D.;
Davies, H., ‘Scope and Mechanistic Analysis of the Enantioselective
Synthesis of Allenes by Rhodium-Catalyzed Tandem Ylide Formation /
[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids
and Propargylic Alcohols’, J. Am. Chem. Soc. 2012, 134, 15497–15504.
URL https://doi.org/10.1021/ja3061529
[173] Pritchard, B.; Autschbach, J., ‘Theoretical Investigation of
paramagnetic NMR Shifts in Transition Metal Acetylacetonato
Complexes: Analysis of Signs, Magnitudes, and the Role of the
Covalency of Ligand-Metal Bonding’, Inorg. Chem. 2012, 51,
8340–8351.
URL https://doi.org/10.1021/ic300868v
[172] Moore II, B.; Autschbach, J., ‘Density Functional Study of
Tetraphenylporphyrin Long-Range Exciton Coupling’, ChemistryOpen
2012, 1, 184–194.
URL https://doi.org/10.1002/open.201200020
[171] Autschbach, J., ‘Perspective: Relativistic Effects’, J. Chem. Phys.
2012, 136, 150902.
URL https://doi.org/10.1063/1.3702628
[170] Srebro, M.; Autschbach, J., ‘Does a Molecule-Specific Density
Functional Give an Accurate Electron Density? The Challenging Case
of the CuCl Electric Field Gradient’, J. Phys. Chem. Lett. 2012, 3,
576–581.
URL https://doi.org/10.1021/jz201685r
[169] Autschbach, J., ‘Orbitals – Some fiction and some facts’, J. Chem.
Educ. 2012, 89, 1032–1040.
URL https://doi.org/10.1021/ed200673w
[168] Mullin, J. M.; Autschbach, J.; Schatz, G. C., ‘Time-dependent
density functional methods for surface enhanced Raman scattering
(SERS) studies’, Comput. Theor. Chem. 2012, 987, 32–41.
URL https://doi.org/10.1016/j.comptc.2011.08.027
[167] Aquino, F.; Pritchard, B.; Autschbach, J., ‘Scalar relativistic
computations and localized orbital analysis of nuclear hyperfine
coupling and paramagnetic NMR chemical shifts’, J. Chem. Theory
Comput. 2012, 8, 598–609.
URL https://doi.org/10.1021/ct2008507
[166] Srebro, M.; Autschbach, J., ‘Tuned
Range-Separated Time-Dependent Density Functional Theory applied
to Optical Rotation’, J. Chem. Theory Comput. 2012, 8, 245–256.
URL https://doi.org/10.1021/ct200764g
[165] Autschbach, J., ‘Ab initio electronic circular dichroism and optical
rotatory dispersion: From Organic Molecules to Transition Metal
Complexes’, in Berova, N.; Polavarapu, P. L.; Nakanishi, K.; Woody,
R. W. (editors), ‘Comprehensive Chiroptical Spectroscopy’, volume
1: Instrumentation, Methodologies, and Theoretical Simulations, John
Wiley & Sons, New York, 2012, 593–642.
URL https://onlinelibrary.wiley.com/doi/10.1002/9781118120187.ch21/summary
[164] Autschbach, J., ‘Time-dependent density functional theory for
calculating origin-independent optical rotation and rotatory strength
tensors’, ChemPhysChem 2011, 12, 3224–3235.
URL https://doi.org/10.1002/cphc.201100225
[163] Anger, E.; Rudolph, M.; Norel, L.; Zrig, S.; Shen, C.; Vanthuyne,
N.; Toupet, L.; Williams, J. A. G.; Roussel, C.; Autschbach, J.;
Crassous, J.; Reau, R., ‘Multifunctional and reactive enantiopure
organometallic helicenes: Tuning chiroptical properties by structural
variations of mono- and bis-(platinahelicene)s’, Chem. Eur. J. 2011,
17, 14178–14198.
URL https://doi.org/10.1002/chem.201101866
[162] Srebro, M.; Govind, N.; de Jong, W. A.; Autschbach, J., ‘Optical
Rotation calculated with Time-Dependent Density Functional Theory:
The OR45 benchmark’, J. Phys. Chem. A 2011, 115, 10930–10949.
URL https://pubs.acs.org/doi/abs/10.1021/jp2055409
[161] Autschbach, J., ‘Book Review: Computational Spectroscopy.
Methods, Experiments and Applications, edited by J. Gruneberg,
Wiley-VCH, Weinheim. 2010.’, Chirality 2011, 24, 96.
URL https://doi.org/10.1002/chir.21973
[160] Aquino, F.; Govind, N.; Autschbach, J., ‘Scalar relativistic
computations of nuclear magnetic shielding and g-shifts with the
zeroth-order regular approximation and range-separated hybrid density
functionals’, J. Chem. Theory Comput. 2011, 7, 3278–3292.
URL https://doi.org/10.1021/ct200408j
[159] Rudolph, M.; Ziegler, T.; Autschbach, J., ‘Time–dependent density
functional theory applied to ligand–field excitations and their circular
dichroism in some transition metal complexes’, Chem. Phys. 2011, 391,
92–100.
URL https://doi.org/10.1016/j.chemphys.2011.03.022
[158] Rudolph, M.; Autschbach, J., ‘Performance of conventional and
range-separated hybrid density functionals in calculations of electronic
circular dichroism spectra of transition metal complexes’, J. Phys.
Chem. A 2011, 115, 14677–14686.
URL https://doi.org/10.1021/jp2093725
[157] Autschbach, J.; Patchkovskii, S.; Pritchard, B., ‘Calculation of
hyperfine tensors and paramagnetic NMR shifts using the relativistic
zeroth-order regular approximation and density functional theory’, J.
Chem. Theory Comput. 2011, 7, 2175–2188.
URL https://doi.org/10.1021/ct200143w
[156] Le Guennic, B.; Autschbach, J., ‘[Pt@Pb12]2− – A challenging
system for relativistic density functional theory calculations of 195Pt
and 207Pb NMR parameters’, Can. J. Chem. 2011, 89, 814–821.
URL https://doi.org/10.1139/v11-054
[155] Sutter, K.; Truflandier, L. A.; Autschbach, J., ‘NMR J–coupling
constants in cisplatin derivatives studied by molecular dynamics
and relativistic density functional theory’, ChemPhysChem 2011, 12,
1448–1455.
URL https://doi.org/10.1002/cphc.201000997
[154] Truflandier, L. A.; Sutter, K.; Autschbach, J., ‘Solvent effects
and Dynamic Averaging of the 195Pt NMR shielding in Cisplatin
Derivatives’, Inorg. Chem. 2011, 50, 1723–1732.
URL https://doi.org/10.1021/ic102174b
[153] Autschbach, J.; Pritchard, B., ‘Calculation of molecular g-tensors
using the zeroth-order regular approximation and density functional
theory: Expectation value versus linear response approaches’, Theor.
Chem. Acc. 2011, 129, 453–466.
URL https://doi.org/10.1007/s00214-010-0880-x
[152] Hansen, J.; Gregg, T.; Ovalles, S.; Lian, Y.; Autschbach, J.;
Davies, H., ‘On the Mechanism and Selectivity of the Combined C–H
Activation / Cope Rearrangement’, J. Am. Chem. Soc. 2011, 133,
5076–5085.
URL https://doi.org/10.1021/ja9096863
[151] Autschbach, J.; Nitsch-Velasquez, L.;
Rudolph, M., ‘Time-dependent density functional response theory for
electronic chiroptical properties of chiral molecules’, Top. Curr. Chem.
2011, 298, 1–98.
URL https://doi.org/10.1007/128_2010_72
[150] Rodriguez, J. I.; Autschbach, J.; Castillo-Alvarado, F. L.;
Baltazar-Mendez, M. I., ‘Size evolution study of ‘molecular’ and
‘atom-in-cluster’ polarizabilities of medium-size gold clusters’, J.
Chem. Phys. 2011, 135, 034109.
URL https://doi.org/10.1063/1.3607989
[149] Anger, E.; Rudolph, M.; Shen, C.; Vanthuyne, N.; Toupet, L.;
Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘From Hetero- to
Homo-chiral Bis(metallahelicene)s based on a Pt(III)-Pt(III) Bonded
Scaffold: Isomerisation, Structure and Chiroptical Properties’, J. Am.
Chem. Soc. 2011, 133, 3800–3803.
URL https://doi.org/10.1021/ja200129y
[148] Zurek, E.; Autschbach, J., ‘Density functional calculations of
NMR chemical shifts in carbon nanotubes’, in Bichoutskaia, E.
(editor), ‘Computational Nanoscience’, volume 3 of Theoretical and
Computational Chemistry, Royal Society of Chemistry, London, 2011,
279–306.
URL https://www.rsc.org/shop/books/2011/9781849731331.asp
[147] Truflandier, L. A.; Brendler, E.; Wagler, J.; Autschbach, J., ‘29Si
DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds
Some Light on the Strength of the Metal → Si Interaction’, Angew.
Chem. Int. Ed. 2011, 50, 255–259.
URL https://doi.org/10.1002/anie.201005431
[146] Rudolph, M.; Autschbach, J., ‘Calculation of Optical Rotatory
Dispersion and Electronic Circular Dichroism for Tris–Bidentate group
8 and 9 metal complexes, with emphasis on exciton coupling’, J. Phys.
Chem. A 2011, 115, 2635–2649.
URL https://doi.org/10.1021/jp111484z
[145] O’Dell, L.; Schurko, R.; Harris, K.; Autschbach, J.; Ratcliffe, C.,
‘Interaction Tensors and Local Dynamics in Common Structural Motifs
of Nitrogen: A Solid-state 14N NMR and DFT Study’, J. Am. Chem.
Soc. 2011, 133, 527–546.
URL https://doi.org/10.1021/ja108181y
[144] Hansen, J. H.; Parr, B. T.; Pelphrey, P.; Jin, Q.; Autschbach, J.;
Davies, H. M. L., ‘Rhodium(II)-Catalyzed Cross-Coupling of Diazo
Compounds’, Angew. Chem. Int. Ed. 2011, 50, 2544–2548.
URL https://doi.org/10.1002/anie.201004923
[143] Mojica, E.; Autschbach, J.; Bright, F. V.; Aga, D., ‘Synthesis
and Evaluation of Tetracycline Imprinted Xerogels: Comparison of
Experiment and Computational Modeling’, Anal. Chim. Acta 2011,
684, 72–80.
URL https://doi.org/10.1016/j.aca.2010.11.005
[142] Zheng, S.; Autschbach, J., ‘Modeling of heavy atom – ligand NMR
spin-spin coupling in solution: Molecular dynamics study and natural
bond orbital analysis of Hg–C J–coupling constants’, Chem. Eur. J.
2011, 17, 161–173.
URL https://doi.org/10.1002/chem.201001343
[141] Mojica, E.; Autschbach, J.; Bright, F. V.; Aga, D., ‘Tetracycline
speciation during molecular imprinting in xerogels results in
class-selective binding’, Analyst 2011, 136, 749–755.
URL https://doi.org/10.1039/C0AN00707B
[140] Zurek, E.; Autschbach, J., ‘Ab-Initio NMR Computations for
Carbon Nanotubes’, in Nalwa, H. S. (editor), ‘Encyclopedia of
Nanoscience and Nanotechnology’, volume 11, American Scientific
Publishers, Stevenson Ranch, CA, 2nd edition, 2011, 59–73.
URL https://www.aspbs.com/enn.html
[139] Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C., ‘Calculating
the Raman and HyperRaman Spectra of Large Molecules and
Molecules Interacting with Nanoparticles’, in Reimers, J. R. (editor),
‘Computational methods for large systems’, John Wiley & Sons,
Singapore, 2011, 493–514.
URL https://doi.org/10.1002/9780470930779.ch15
[138] Briones, J. F.; Hansen, J.; Hardcastle, K.; Autschbach, J.;
Davies, H. M. L., ‘Highly Enantioselective Rh2(S-DOSP)4-Catalyzed
Cyclopropenation of Alkynes with Styryldiazoacetates’, J. Am. Chem.
Soc. 2010, 132, 17211–17215.
URL https://doi.org/10.1021/ja106509b
[137] Moncho, S.; Autschbach, J., ‘Molecular Orbital Analysis of the
Inverse Halogen Dependence of Nuclear Magnetic Shielding in LaX3,
X = F, Cl, Br, I’, Magn. Reson. Chem. 2010, 48, S76–85.
URL https://doi.org/10.1002/mrc.2632
[136] Nitsch-Velasquez, L.; Autschbach, J., ‘Toward a generalization of
the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl,
hydroxyl, and halogen substituents’, Chirality 2010, 22, E81–E95.
URL https://doi.org/10.1002/chir.20863
[135] Aquino, F.; Govind, N.; Autschbach, J., ‘Electric field gradients
calculated from two–component relativistic density functional theory
including spin–orbit coupling’, J. Chem. Theory Comput. 2010, 6,
2669–2686.
URL https://doi.org/10.1021/ct1002847
[134] Baev, A.; Autschbach, J.; Boyd, B.; Prasad, P., ‘Microscopic
Cascading of Second-Order Molecular Nonlinearity: New Design
Principles for Enhancing Third-Order Nonlinearity’, Opt. Express
2010, 18, 8713–8721.
URL https://doi.org/10.1364/OE.18.008713
[133] Autschbach, J.; King, H. F., ‘Analyzing molecular static linear
response properties with perturbed localized orbitals’, J. Chem. Phys.
2010, 133, 044109.
URL https://doi.org/10.1063/1.3455709
[132] 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
[131] Pritchard, B.; Autschbach, J., ‘Calculation of Vibrationally
Resolved Circularly Polarized Luminescence of d-Camphorquinone and
(S,S)-trans-b-Hydrindanone’, ChemPhysChem 2010, 11, 2409–2415.
URL https://doi.org/10.1002/cphc.201000054
[130] Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C., ‘Theoretical
Studies of Surface Enhanced Hyper-Raman Spectroscopy: The
Chemical Enhancement Mechanism’, J. Chem. Phys. 2010, 133,
054103.
URL https://doi.org/10.1063/1.3456544
[129] Autschbach, J., ‘Relativistic effects on magnetic resonance
parameters and other properties of inorganic molecules and metal
complexes’, in Barysz, M.; Ishikawa, Y. (editors), ‘Relativistic Methods
for Chemists’, volume 10 of Challenges and Advances in Computational
Chemistry and Physics, Springer, Dordrecht, 2010, 521–598.
URL https://doi.org/10.1007/978-1-4020-9975-5_12
[128] Graule, S.; Rudolph, M.; Shen, W.; Williams, J. A. G.;
Lescop, C.; Autschbach, J.; Crassous, J.; Reau, R., ‘Assembly
of π–Conjugated Phosphole Azahelicene Derivatives into Chiral
Coordination Complexes: An Experimental and Theoretical Study’,
Chem. Eur. J. 2010, 16, 5976–6005.
URL https://doi.org/10.1002/chem.200903234
[127] Autschbach, J.; Zheng, S.; Schurko, R. W., ‘Analysis of Electric
Field Gradient Tensors at Quadrupolar Nuclei in Common Structural
Motifs’, Concepts Magn. Reson. A 2010, 36A, 84–126.
URL https://doi.org/10.1002/cmr.a.20155
[126] Truflandier, L. A.; Autschbach, J., ‘Probing the Solvent Shell with
195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics
Study of PtII and PtIV Anionic Complexes in Aqueous Solution’, J.
Am. Chem. Soc. 2010, 132, 3472–3483.
URL https://doi.org/10.1021/ja9096863
[125] Moncho, S.; Autschbach, J., ‘Relativistic Zeroth-Order Regular
Approximation Combined with Nonhybrid and Hybrid Density
Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin
Coupling in Heavy Metal Compounds’, J. Chem. Theory Comput.
2010, 6, 223–234.
URL https://doi.org/10.1021/ct900535d
[124] Norel, L.; Rudolph, M.; Vanthuyne, N.; Williams, J. A. G.;
Lescop, C.; Roussel, C.; Autschbach, J.; Crassous, J.; Reau, R.,
‘Metallahelicenes: Easily Accessible Helicene Derivatives with Large
and Tunable Chiroptical Properties’, Angew. Chem. Int. Ed. 2010, 49,
99–102.
URL https://doi.org/10.1002/anie.200905099
[123] Fan, J.; Autschbach, J.; Ziegler, T., ‘Electronic Structure and
Circular Dichroism of Tris(phenanthroline) and Tris(bipyridyl) Metal
Complexes within Density Functional Theory’, Inorg. Chem. 2010, 49,
1355–1362.
URL https://doi.org/10.1021/ic9011586
[122] Autschbach, J., ‘Computing chiroptical properties
with first–principles theoretical methods: Background and illustrative
examples’, Chirality 2009, 21, E116–E152.
URL https://doi.org/10.1002/chir.20789
[121] Hammond, J. R.; Govind, N.; Kowalski, K.; Autschbach, J.;
Xantheas, S. S., ‘Accurate dipole polarizabilities for water clusters
n=2-12 at the coupled-cluster level of theory and benchmarking of
various density functionals’, J. Chem. Phys. 2009, 131, 214103.
URL https://doi.org/10.1063/1.3263604
[120] Autschbach, J., ‘Charge–transfer excitations and time–dependent
density functional theory: Problems and some proposed solutions’,
ChemPhysChem 2009, 10, 1757–1760.
URL https://doi.org/10.1002/cphc.200900268
[119] Autschbach, J., ‘Magnitude of finite nucleus size effects in
relativistic density functional computations of indirect NMR nuclear
spin–spin coupling tensors’, ChemPhysChem 2009, 10, 2274–2283.
URL https://doi.org/10.1002/cphc.200900271
[118] Zurek, E.; Autschbach, J., ‘NMR computations for carbon
nanotubes from first principles: Present status and future directions’,
Int. J. Quantum Chem. 2009, 109, 3343–3367.
URL https://doi.org/10.1002/qua.22211
[117] Hansen, J.; Li,
B.; Dikarev, E.; Autschbach, J.; Davies, H., ‘Combined Experimental
and Computational Studies of Heterobimetallic Bi–Rh Paddlewheel
Carboxylates as Catalysts for Metal Carbenoid Transformations’, J.
Org. Chem. 2009, 74, 6564–6571.
URL https://doi.org/10.1021/jo900998s
[116] Hansen, J.; Autschbach, J.; Davies, H., ‘Computational study on
the selectivity of donor/acceptor–substituted rhodium carbenoids’, J.
Org. Chem. 2009, 74, 6555–6563.
URL https://doi.org/10.1021/jo9009968
[115] Bryce, D.; Autschbach, J., ‘Relativistic Hybrid Density Functional
Calculations of Indirect Nuclear Spin-Spin Coupling Tensors.
Comparison with Experiment for Diatomic Alkali Metal Halides’, Can.
J. Chem. 2009, 87, 927–941.
URL https://doi.org/10.1139/V09-040
[114] Devarajan, A.; Gaenko, A.; Autschbach, J., ‘Two–component
relativistic density functional method for computing nonsingular
complex linear response of molecules based on the zeroth order regular
approximation’, J. Chem. Phys. 2009, 130, 194102.
URL https://doi.org/10.1063/1.3123765
[113] Autschbach, J.; Zheng, S., ‘Relativistic computations of NMR
parameters from first principles: Theory and applications’, Annu. Rep.
NMR Spectrosc. 2009, 67, 1–95.
URL https://doi.org/10.1016/S0066-4103(09)06701-5
[112] Le Guennic, B.; Floyd, T.; Galan, B. R.; Autschbach, J.; Keister,
J. B., ‘Paramagnetic Effects on the NMR Spectra of “Diamagnetic”
Ruthenium(bis-phosphine)(bissemiquinone) Complexes’, Inorg. Chem.
2009, 48, 5504–5511.
URL https://doi.org/10.1021/ic802302v
[111] Sutrisno, A.; Lo, A. Y. H.; Tang, J. A.; Dutton, J. L.; Farrar,
G. J.; Ragogna, P. J.; Zheng, S.; Autschbach, J.; Schurko, R. W.,
‘Experimental and Theoretical Investigations of Selenium Chemical
Shielding Tensors in Se-N Heterocycles’, Can. J. Chem. 2009, 87,
1546–1564.
URL https://doi.org/10.1139/V09-100
[110] Graule, S.; Rudolph, M.; Vanthuyne, N.; Autschbach, J.; Roussel,
C.; Crassous, J.;
Reau, R., ‘Metal-bis(Helicene) Assemblies Incorporating π-Conjugated
Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by
Metal Variation’, J. Am. Chem. Soc. 2009, 131, 3183–3185.
URL 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
Erratum ibid. 130 (2009), 209901.
https://doi.org/10.1063/1.3131724
[94] Zurek, E.; Pickard, C. J.; Autschbach, J., ‘A Density Functional
Study of the 13C NMR Chemical Shifts in Single-Walled Carbon
Nanotubes with Stone–Wales Defects’, J. Phys. Chem. C 2008, 112,
11744–11750.
URL 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’, volume 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’, volume 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’, volume 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’, volume 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 cobalt(III)
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’,
volume 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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‘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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