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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 21-23: Electrons, Molecules, Solids, and Biosystems: Fifty Years of the Quantum Theory Project
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Invited Articles

What made possible the accurate calculations of NMR spin–spin coupling constants?

Ajith Perera Quantum Theory Project, University of Florida, Gainesville, FL 32661, USACorrespondence[email protected]
Pages 3017-3025 | Received 10 May 2010, Accepted 27 Jul 2010, Published online: 30 Sep 2010

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Xin-xin Zhang, Tong Deng & Guo-zhu Jia. (2020) Nuclear spin-spin coupling constants prediction based on XGBoost and LightGBM algorithms. Molecular Physics 118:14.
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Kristian Sneskov & John F. Stanton. (2012) Effects of vibrational averaging on coupled cluster calculations of spin–spin coupling constants for hydrocarbons. Molecular Physics 110:19-20, pages 2321-2327.
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Articles from other publishers (10)

Louise Møller Jessen & Stephan P. A. Sauer. (2024) On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds. The Journal of Chemical Physics 160:6.
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Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz & Stephan P. A. Sauer. (2024) Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants. Journal of Chemical Theory and Computation 20:3, pages 1228-1243.
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Xiang Yuan, Loïc Halbert, Johann Valentin Pototschnig, Anastasios Papadopoulos, Sonia Coriani, Lucas Visscher & André Severo Pereira Gomes. (2024) Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures. Journal of Chemical Theory and Computation 20:2, pages 677-694.
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Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen & Stephan P. A. Sauer. (2023) Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method. The Journal of Chemical Physics 158:12.
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Casper Steinmann & Stephan P. A. Sauer. (2021) The aug‐cc‐pVTZ‐J basis set for the p ‐block fourth‐row elements Ga, Ge, As, Se, and Br . Magnetic Resonance in Chemistry 59:11, pages 1134-1145.
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Anna Kristina Schnack‐Petersen, Pi A. B. Haase, Rasmus Faber, Patricio F. Provasi & Stephan P. A. Sauer. (2018) RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants. Journal of Computational Chemistry 39:32, pages 2647-2666.
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Fernando A. Martínez & Gustavo A. Aucar. (2017) Intermolecular magnetic interactions in stacked DNA base pairs. Phys. Chem. Chem. Phys. 19:40, pages 27817-27827.
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Frédéric A. Perras & David L. Bryce. (2013) Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR . The Journal of Chemical Physics 138:17.
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Ewa SwiezewskaKrystyna Kamieńska-Trela & Jacek Wójcik. 2012. Nuclear Magnetic Resonance. Nuclear Magnetic Resonance 148 195 .
Ewa SwiezewskaJarosław Jaźwiński. 2012. Nuclear Magnetic Resonance. Nuclear Magnetic Resonance 119 147 .

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