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--- publications [2014/06/19 20:06] – [2012] stefan
+++ publications [2018/12/01 20:17] (current) – added PE-DIRAC article hjaaj
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 ===== Publications related to DIRAC development =====
+==== 2017 ====
+    * 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]]
+==== 2015 ====
+    * E. Fasshauer, P. Kolorenc and M. Pernpointner, //Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method//. J. Chem. Phys. **142**, 144106 (2015). [[http://dx.doi.org/10.1063/1.4917255|online]]
 ==== 2014 ====
+    * M. Iliaš and M. Dobrucký, //Grid Computing with Relativistic Quantum Chemistry Software//. Journal of Grid Computing  **12**, 681 (2014). [[http://dx.doi.org/10.1007/s10723-014-9309-4|online]]
     * M. Pernpointner, //The relativistic polarization propagator for the calculation of electronic excitations in heavy systems//. J. Chem. Phys. **140**, 084108 (2014). [[http://dx.doi.org/10.1063/1.4865964|online]]
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     * S. Knecht, O. Legeza, and M. Reiher, //Four-component density matrix renormalization group//. Communication: J. Chem. Phys. **140**, 041101 (2014) [[http://dx.doi.org/10.1063/1.4862495|online]].
-    * E. D. Hedegaard, S. Knecht, J. Kongsted, U. Ryde, and T. Saue, //Theoretical 57Fe Mössbauer Spectroscopy: Isomer shifts of [Fe]-Hydrogenase Intermediates//. Phys. Chem. Chem. Phys. **16**, 4853-4863 (2014) [[http://dx.doi.org/10.1039/C3CP54393E|online]].
+    * E. D. Hedegård, S. Knecht, J. Kongsted, U. Ryde, and T. Saue, //Theoretical 57Fe Mössbauer Spectroscopy: Isomer shifts of [Fe]-Hydrogenase Intermediates//. Phys. Chem. Chem. Phys. **16**, 4853-4863 (2014) [[http://dx.doi.org/10.1039/C3CP54393E|online]].
 ==== 2013 ====
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    * Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, //Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory//. Mol. Phys. **111** (2013) 1373 [[http://dx.doi.org/10.1080/00268976.2013.798436|online]]
-   * P. S. Bagus, E. S. Ilton, and C. J. Nelin. //The interpretation of XPS spectra: Insights into materials properties// Surf. Sci. Reports **68**, 273-304 (2012).  [[http://dx.doi.org/10.1016/j.surfrep.2013.03.001|online]]
+   * P. S. Bagus, E. S. Ilton, and C. J. Nelin. //The interpretation of XPS spectra: Insights into materials properties// Surf. Sci. Reports **68**, 273-304 (2013).  [[http://dx.doi.org/10.1016/j.surfrep.2013.03.001|online]]
    * Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue, //A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations//. Phys. Chem. Chem. Phys. **15** (2013) 10952 [[http://dx.doi.org/10.1039/c3cp50199j]]
+   * Mads S. Vad, Morten N. Pedersen, Anette Nørager and Hans Jørgen Aa. Jensen, //Correlated four-component EPR g-tensors for doublet molecules//. J. Chem. Phys. **138**, 214106 (2013). [[http://doi.org/10.1063/1.4804352]]
 ==== 2012 ====
-  * K. R. Geethalakshmi, F. Ruiperez, S. Knecht, J. M. Ugalde, M. Morse, and I. Infante,
+  * V. Arcisauskaite, S. Knecht, S. P. A. Sauer, and L. Hemmingsen, //Electric Field Gradients in Hg compounds: Molecular Orbital (MO) analysis and Comparison of Four-component and Two-component (ZORA) methods//. Phys. Chem. Chem. Phys. **14**, 16070-16079 (2012) [[http://pubs.rsc.org/en/content/articlelanding/2012/CP/C2CP42291C|online]].
-//An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools//.
-Phys. Chem. Chem. Phys. **14**, 8732-8741 (2012) [[http://pubs.rsc.org/en/content/articlelanding/2012/CP/C2CP40898H|online]].
+  * K. R. Geethalakshmi, F. Ruiperez, S. Knecht, J. M. Ugalde, M. Morse, and I. Infante, //An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools//. Phys. Chem. Chem. Phys. **14**, 8732-8741 (2012) [[http://pubs.rsc.org/en/content/articlelanding/2012/CP/C2CP40898H|online]].
   * P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. //Spin-Orbit Coupling In Actinide Cations.// Chem. Phys. Lett. **546**, 58-62 (2012). [[http://dx.doi.org/10.1016/j.cplett.2012.07.035]]
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    * Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes and Lucas Visscher, //The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices//. J. Chem. Phys. **137**, 084308 (2012) [[http://dx.doi.org/10.1063/1.4742765|online]]
+   * V. Arcisauskaite, S. Knecht, S. P. A. Sauer, and L. Hemmingsen, //Fully relativistic coupled cluster study of electric field gradients at Hg in 199Hg compounds//. Phys. Chem. Chem. Phys. **14**, 2651-2657 (2012) [[http://dx.doi.org/10.1039/C2CP23080A|online]]
 ==== 2011 ====