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| ===== News ===== | ===== News ===== | ||
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| + | 2020-11-18 New paper: Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes // Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian//[[https://arxiv.org/abs/2011.08549|(arXiv)]] | ||
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| 2020-11-02 New paper: Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi // Ground and excited electronic states of AuH<sub>2</sub> via detachment energies on AuH<sub>2</sub><sup>−</sup> using state-of-the-art relativistic calculations//[[https://doi.org/10.1039/D0CP05204C|PCCP (2020) accepted ]] | 2020-11-02 New paper: Diego Sorbelli, Paola Belanzoni, Trond Saue and Leonardo Belpassi // Ground and excited electronic states of AuH<sub>2</sub> via detachment energies on AuH<sub>2</sub><sup>−</sup> using state-of-the-art relativistic calculations//[[https://doi.org/10.1039/D0CP05204C|PCCP (2020) accepted ]] | ||
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| 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // | 2020-03-11 New paper : Loic Halbert, Malgorzata Olejniczak, Valerie Vallet and Andre Severo Pereira Gomes : // | ||
| Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2−</sup>) with relativistic embedding//, International Journal of Quantum Chemistry (2020) e26207 [[https://doi.org/10.1002/qua.26207|(electronic version)]] [[https://arxiv.org/abs/1912.06192|(arXiv)]] | Investigating solvent effects on the magnetic properties of molybdate ions (MoO<sub>4</sub><sup>2−</sup>) with relativistic embedding//, International Journal of Quantum Chemistry (2020) e26207 [[https://doi.org/10.1002/qua.26207|(electronic version)]] [[https://arxiv.org/abs/1912.06192|(arXiv)]] | ||
| + | {{ :news:qua.v120.21.cover.jpg?nolink&200 |}} | ||
| 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // | 2020-03-06 New paper : Malgorzata Olejniczak, Andre Severo Pereira Gomes and Julien Tierny : // | ||
| A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, International Journal of Quantum Chemistry 120 (2020) e26133 [[https://doi.org/10.1002/qua.26133|(electronic version)]] [[https://arxiv.org/abs/1908.00911|(arXiv)]] | A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations//, International Journal of Quantum Chemistry 120 (2020) e26133 [[https://doi.org/10.1002/qua.26133|(electronic version)]] [[https://arxiv.org/abs/1908.00911|(arXiv)]] | ||
| {{ :news:qua.v120.8.cover.jpg?nolink&200 |}} | {{ :news:qua.v120.8.cover.jpg?nolink&200 |}} | ||
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| 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations | 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations | ||
start.1604349864.txt.gz · Last modified: 2020/11/02 21:44 by tsaue
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