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Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by
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Alexander J. Gremillion, Jason Ross, Xiaojuan Yu, Piyuni Ishtaweera, Reiner Anwander, Jochen Autschbach, Gary A. Baker, Steven P. Kelley & Justin R. Walensky. (2024) Facile Oxidation of Ce(III) to Ce(IV) Using Cu(I) Salts. Inorganic Chemistry.
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Sean T. Holmes, Jasmin Schönzart, Adam B. Philips, James J. Kimball, Sara Termos, Adam R. Altenhof, Yijue Xu, Christopher A. O'Keefe, Jochen Autschbach & Robert W. Schurko. (2024)
Structure and bonding in rhodium coordination compounds: a
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Leonardo Araujo Schenberg, Lucas Colucci Ducati & Jochen Autschbach. (2024)
Inquiring
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Stanislav Komorovsky. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry
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C
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Rana Biswas, Yunhua Chen, Javier Vela & Aaron J. Rossini. (2023) Relativistic DFT Calculations of Cadmium and Selenium Solid-State NMR Spectra of CdSe Nanocrystal Surfaces. ACS Omega 8:46, pages 44362-44371.
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Yannick J. Franzke & Christof Holzer. (2023) Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling. The Journal of Chemical Physics 159:18.
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Jingzhen Du, Joseph HurdJohn A. Seed, Gábor Balázs, Manfred Scheer, Ralph W. Adams, Daniel Lee & Stephen T. Liddle. (2023)
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P Nuclear Magnetic Resonance Spectroscopy as a Probe of Thorium–Phosphorus Bond Covalency: Correlating Phosphorus Chemical Shift to Metal–Phosphorus Bond Order
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Abril C. Castro, Michele Cascella, Robin N. Perutz, Christophe Raynaud & Odile Eisenstein. (2023)
Solid-State
19
F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds
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Simon G. Rachor, Robert Müller, Martin Kaupp & Thomas Braun. (2022) Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes. European Journal of Inorganic Chemistry 26:2.
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Alberto Fernández‐Alarcón & Jochen Autschbach. (2022) Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals. ChemPhysChem 24:1.
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Carina Almario, Tamali Nag & David L. Bryce. (2023)
Chemical shift tensors as probes of chalcogen bonds: solid-state NMR study of telluradiazole-XCN
−
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Sean T. Holmes, Fahri Alkan & Cecil Dybowski. 2023. Comprehensive Inorganic Chemistry III. Comprehensive Inorganic Chemistry III
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Christof Holzer, Yannick J. Franzke & Ansgar Pausch. (2022) Current density functional framework for spin–orbit coupling. The Journal of Chemical Physics 157:20.
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Deborah L. Crittenden. (2022) A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings. Physical Chemistry Chemical Physics 24:44, pages 27055-27063.
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Osvaldo Ordoñez, Xiaojuan Yu, Guang Wu, Jochen Autschbach & Trevor W. Hayton. (2022)
Assessing the 4f Orbital Participation in the Ln–C Bonds of [Li(THF)
4
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6
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5
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4
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Letitia Birnoschi & Nicholas F. Chilton. (2022)
Hyperion
: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
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Florian Bruder, Yannick J. Franzke & Florian Weigend. (2022) Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory. The Journal of Physical Chemistry A 126:30, pages 5050-5069.
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Amrit Venkatesh, Domenico Gioffrè, Benjamin A. Atterberry, Lukas Rochlitz, Scott L. Carnahan, Zhuoran Wang, Georges Menzildjian, Anne Lesage, Christophe Copéret & Aaron J. Rossini. (2022)
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Christof Holzer & Yannick J. Franzke. (2022) A local hybrid exchange functional approximation from first principles. The Journal of Chemical Physics 157:3.
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Greggory T. Kent, Xiaojuan Yu, Guang Wu, Jochen Autschbach & Trevor W. Hayton. (2022) Ring-opening of a thorium cyclopropenyl complex generates a transient thorium-bound carbene. Chemical Communications 58:48, pages 6805-6808.
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Yannick J. Franzke & Jason M. Yu. (2022)
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Małgorzata Olejniczak, Andrej Antušek & Michał Jaszuński. (2021) Relativistic frozen density embedding calculations of solvent effects on the nuclear magnetic resonance shielding constants of transition metal nuclei. International Journal of Quantum Chemistry 121:22.
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Greggory T. Kent, Xiaojuan Yu, Guang Wu, Jochen Autschbach & Trevor W. Hayton. (2021)
Synthesis and electronic structure analysis of the actinide allenylidenes, [{(NR
2
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Osvaldo Ordoñez, Xiaojuan Yu, Guang Wu, Jochen Autschbach & Trevor W. Hayton. (2021) Homoleptic Perchlorophenyl “Ate” Complexes of Thorium(IV) and Uranium(IV). Inorganic Chemistry 60:16, pages 12436-12444.
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Patrick R. Batista, Lucas C. Ducati & Jochen Autschbach. (2021)
Solvent effect on the
195
Pt NMR properties in pyridonate-bridged Pt
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Jakob‐Jonathan Maudrich, Fatima Diab, Sebastian Weiß, Magda Zweigart, Klaus Eichele, Hartmut Schubert, Robert Müller, Martin Kaupp & Lars Wesemann. (2021) Tetryl‐Tetrylene Addition to Phenylacetylene. Chemistry – A European Journal 27:14, pages 4691-4699.
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