publications
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publications [2014/06/30 11:01] 127.0.0.1 external edit |
publications [2018/12/01 21:17] (current) hjaaj added PE-DIRAC article |
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| ===== Publications related to DIRAC development ===== | ===== Publications related to DIRAC development ===== | ||
| + | ==== 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]] | ||
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| + | ==== 2015 ==== | ||
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| + | * 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 ==== | ==== 2014 ==== | ||
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| + | * 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]] | ||
| + | |||
| + | * 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.1404118880.txt.gz · Last modified: 2014/12/03 16:38 (external edit)
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