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--- publications [2026/01/30 09:04] – [2020] erik.hedegard_teokem.lu.se
+++ publications [2026/02/16 16:34] (current) – gfabbro
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 ===== Publications related to DIRAC development =====
+==== 2026 ====
+    * J. Brandejs, N. Hörnblad, E. F. Valeev, A. Heinecke, J. Hammond, D. Matthews, P. Bientinesi,  // Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations // arXiv:2601.07827 (2026) [[https://arxiv.org/abs/2601.07827|online]]
+    * G. Fabbro, J. Brandejs, T. Saue, // The nuclear electric quadrupole moment of  87Sr from highly accurate molecular relativistic calculations // arXiv:2602.00855 (2026) [[https://arxiv.org/abs/2602.00855|online]]
 ==== 2025 ====
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     * J. Brandejs, J. Pototschnig, T. Saue, // Generating coupled cluster code for modern distributed memory tensor software // J. Chem. Theor. Comp., 21 15, 7320–7334 (2025) [[https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c00219|online]]
-    * E. D. Larsson, P. Reinholdt, J. Kongsted, E. D. Hedegård // Exact Two-Component Relativistic Polarizable Density Embedding // J. Chem. Theor. Comp., 21 9, 4447–4457 (2025) [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5c00014|online]]
+    * G. Fabbro, J. Brandejs, T. Saue, // Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory // J. Phys. Chem. A 2025, 129, 30, 6942–6958 (2025)  [[https://pubs.acs.org/doi/10.1021/acs.jpca.5c02844|online]]
+    * E. D. Larsson, P. Reinholdt, J. Kongsted, E. D. Hedegård // Exact Two-Component Relativistic Polarizable Density Embedding // J. Chem. Theor. Comp., 21 9, 4447–4457 (2025) [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5c00014|online]]
+    * L. Halbert, A. S. P. Gomes,// The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems // Mol. Phys. 123 5-6, e2246592 (2025) [[https://doi.org/10.1080/00268976.2023.2246592|online]]
 ==== 2024 ====
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     * J. Creutzberg, E. D. Hedegård, // A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes // Phys. Chem. Chem. Phys. 25 8, 6153-6163 (2023) [[https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04937f|online]]
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     * J. V. Pototschnig, A. Papadopoulos, D. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher, // Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures // J. Chem. Theor. Comp. 17, 5509-5529 (2021) [[https://doi.org/10.1021/acs.jctc.1c00260|online]]
+    * L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes, //Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian //  J. Chem. Theor. Comp. 17 6, 3583 (2021) [[https://doi.org/10.1021/acs.jctc.0c01203|online]]
 ==== 2020 ====
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     * S. Lehtola, L. Visscher, E. Engel // Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets// J. Chem. Phys. 152, 144105 (2020) [[https://doi.org/10.1063/5.0004046|online]]
-    * J. Creutzberg, E. D. Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells// Phys. Chem. Chem. Phys.22 46, 27013-27023 (2020) [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05143h|online]]
+    * J. Creutzberg, E. D. Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells// Phys. Chem. Chem. Phys. 22 46, 27013-27023 (2020) [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05143h|online]]
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     * E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen, //Relativistic Polarizable Embedding//. J. Chem. Theory Comput. 13, 2870–2880 (2017) [[http://doi.org/10.1021/acs.jctc.7b00162|online]]
+    * M. Olejniczak, R. Bast, A. S. P. Gomes, //On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework//. Phys. Chem. Chem. Phys. 19, 8400 (2017) [[http://doi.org/10.1039/C6CP08561J|online]]
 ==== 2016 ====