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start [2019/12/12 21:53] – tsaue | start [2020/06/03 17:19] – [News] visscher | ||
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It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. | It is named after P.A.M. Dirac, the father of relativistic electronic structure theory. | ||
- | Get the latest DIRAC version here (**open access**): [[https:// | + | Get the latest DIRAC version here (**open access**): [[https:// |
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===== News ===== | ===== News ===== | ||
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+ | 2020-0603: The 23rd DIRAC meeting has started. | ||
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+ | 2020-04-10 New paper: Susi Lehtola, Lucas Visscher, Eberhard Engel: //Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets//, J. Chem. Phys. 152 (2020) 144105 [[ https:// | ||
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+ | 2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: | ||
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+ | 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< | ||
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+ | 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//, | ||
+ | {{ : | ||
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+ | 2020-02-14 New paper: Trond Saue //et al.// : //The DIRAC code for relativistic molecular calculations | ||
+ | //, submitted. ([[https:// | ||
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+ | 2020-01-20 New paper: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: | ||
2019-12-12 **DIRAC19** is [[http:// | 2019-12-12 **DIRAC19** is [[http:// | ||
- | 2019-07-15 New paper: Yongliang Hao et al., // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, | + | 2019-10-14 New paper: Sophie Kervazo //et al.//, //Accurate Predictions of Volatile Plutonium Thermodynamic Properties//, |
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+ | 2019-07-15 New paper: Yongliang Hao //et al.//, // High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling//, | ||
2019-05-30 New paper: Paul S. Bagus, Connie J. Nelin, C. R. Brundle and Scott A. Chambers,// A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV)//, The Journal of Physical Chemistry C 123, 7705 (2019) [[https:// | 2019-05-30 New paper: Paul S. Bagus, Connie J. Nelin, C. R. Brundle and Scott A. Chambers,// A New Mechanism for XPS Line Broadening: The 2p-XPS of Ti(IV)//, The Journal of Physical Chemistry C 123, 7705 (2019) [[https:// |
start.txt · Last modified: 2024/06/04 12:46 by tsaue