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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 111, 2013 - Issue 9-11: Special Issue: In Honour of Trygve Helgaker
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Invited Article

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Miroslav Iliaš Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, –Banská Bystrica, Slovakia
,
Hans Jørgen Aa. Jensen Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark
,
Radovan Bast Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS/Université de Toulouse, 3 (Paul Sabatier), –, Toulouse, France
&
Trond Saue Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS/Université de Toulouse, 3 (Paul Sabatier), –, Toulouse, France
Pages 1373-1381 | Received 24 Feb 2013, Accepted 15 Apr 2013, Published online: 30 May 2013

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Terri E. Field-Theodore & David J. D. Wilson. (2017) A coupled cluster study of the magnetisability, rotational g-tensor and quadrupole moment of NF3, PF3 and AsF3. Molecular Physics 115:17-18, pages 2285-2299.
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Trond Saue & Emmanuel Fromager. (2017) Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard Jensen. Molecular Physics 115:1-2, pages 1-4.
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Richard Dawes & Steve A. Ndengué. (2016) Single- and multireference electronic structure calculations for constructing potential energy surfaces. International Reviews in Physical Chemistry 35:3, pages 441-478.
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Caspar J. Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp & Susi Lehtola. (2023) Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The Journal of Physical Chemistry A 127:51, pages 10896-10907.
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John W. Blanchard, Dmitry Budker, David DeMille, Mikhail G. Kozlov & Leonid V. Skripnikov. (2023) Using parity-nonconserving spin-spin coupling to measure the Tl nuclear anapole moment in a TlF molecular beam. Physical Review Research 5:1.
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Peter B. Karadakov, Ben StewartDavid L. Cooper. (2023) Magnetic Shielding Analysis of Bonding in [1.1.1]Propellane. The Journal of Physical Chemistry A 127:4, pages 861-869.
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Susi Lehtola, Maria Dimitrova, Heike Fliegl & Dage Sundholm. (2021) Benchmarking Magnetizabilities with Recent Density Functionals. Journal of Chemical Theory and Computation 17:3, pages 1457-1468.
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Verena Fella, Leonid V. Skripnikov, Wilfried Nörtershäuser, Magnus R. Buchner, H. Lars Deubner, Florian Kraus, Alexei F. Privalov, Vladimir M. Shabaev & Michael Vogel. (2020) Magnetic moment of and the hyperfine splitting of . Physical Review Research 2:1.
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Irina L. Rusakova & Yuriy Yu. Rusakov. (2019) On the heavy atom on light atom relativistic effect in the NMR shielding constants of phosphine tellurides. Magnetic Resonance in Chemistry 57:12, pages 1071-1083.
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Yuriy Y. Rusakov, Irina L. Rusakova, Sergei V. Fedorov, George A. Gray & Leonid B. Krivdin. (2019) Stereochemical Dependences of 31 P– 13 C Spin–Spin Coupling Constants of Heterocyclic Phosphines . The Journal of Physical Chemistry A 123:29, pages 6298-6303.
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Yury Yu Rusakov, Irina L. Rusakova & Leonid B. Krivdin. (2018) Relativistic heavy atom effect on the 31 P NMR parameters of phosphine chalcogenides. Part 1. Chemical shifts . Magnetic Resonance in Chemistry 56:11, pages 1061-1073.
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Richard Dawes & Ernesto Quintas‐Sánchez. 2018. Reviews in Computational Chemistry, Volume 31. Reviews in Computational Chemistry, Volume 31 199 263 .
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Gustavo A. Aucar, Juan I. Melo, Ignacio Agustín Aucar & Alejandro F. Maldonado. (2017) Foundations of the LRESC model for response properties and some applications. International Journal of Quantum Chemistry 118:1.
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Rodrigo A. Mendes, José Carlos Germino, Bruno R. Fazolo, Ericson H.N.S. Thaines, Franklin Ferraro, Anderson M. Santana, Romildo J. Ramos, Gabriel L.C. de Souza, Renato G. Freitas, Pedro A.M. Vazquez & Cristina A. Barboza. (2018) Electronic and magnetic properties of the [Ni(salophen)]: An experimental and DFT study. Journal of Advanced Research 9, pages 27-33.
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Małgorzata Olejniczak, Radovan Bast & André Severo Pereira Gomes. (2017) On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework. Physical Chemistry Chemical Physics 19:12, pages 8400-8415.
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Andrej Antušek & Martin Šulka. (2016) Ab initio calculations of NMR shielding of Sc3+, Y3+ and La3+ ions in the water solution and 45Sc, 89Y, 138La and 139La nuclear magnetic dipole moments. Chemical Physics Letters 660, pages 127-131.
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A. Antušek & F. Holka. (2015) Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of 27Al, 69Ga, 71Ga, 113In, and 115In nuclei. The Journal of Chemical Physics 143:7.
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Ryan D. Reynolds & Toru Shiozaki. (2015) Fully relativistic self-consistent field under a magnetic field. Physical Chemistry Chemical Physics 17:22, pages 14280-14283.
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Terutaka Yoshizawa & Masahiko Hada. (2015) Gauge-origin dependence of NMR shielding constants in the Douglas–Kroll–Hess method. Chemical Physics Letters 618, pages 132-141.
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I. Agustín Aucar, Sergio S. Gomez, Claudia G. Giribet & Martín C. Ruiz de Azúa. (2014) Theoretical study of the relativistic molecular rotational g-tensor. The Journal of Chemical Physics 141:19.
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. (1978) Expression of Results in Quantum Chemistry. Pure and Applied Chemistry 50:1, pages 75-80.
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