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publications [2015/04/14 11:32]
elke
publications [2018/12/01 21:17]
hjaaj added PE-DIRAC article
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 ===== Publications related to DIRAC development ===== ===== Publications related to DIRAC development =====
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 +==== 2017 ====
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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]]
  
 ==== 2015 ==== ==== 2015 ====
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 ==== 2014 ==== ==== 2014 ====
  
-    * M. IliašM. 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. 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]]     * 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]].     * 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 ==== ==== 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]]    * 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]]    * 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]]
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 +   * 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 ==== ==== 2012 ====
publications.txt · Last modified: 2018/12/01 21:17 by hjaaj