publications
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publications [2014/02/27 16:06] markus |
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 ===== | ||
| + | ==== 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]]. | ||
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| + | * 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]] | ||
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| ==== 2012 ==== | ==== 2012 ==== | ||
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| + | * 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]]. | ||
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| + | * 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]] | * 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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| + | * M. Pernpointner, J. P. Zobel and N. V. Kryzhevoi.//Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method//. Phys. Rev. A **85**, 012505 (2012).[[http://dx.doi.org/10.1103/PhysRevA.85.012505|online]] | ||
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| * M. Pernpointner, J. P. Zobel, E. Fasshauer and A. N. Sil. //Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane.// Chem. Phys. **407**, 39 (2012). [[http://dx.doi.org/10.1016/j.chemphys.2012.08.015]] | * M. Pernpointner, J. P. Zobel, E. Fasshauer and A. N. Sil. //Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane.// Chem. Phys. **407**, 39 (2012). [[http://dx.doi.org/10.1016/j.chemphys.2012.08.015]] | ||
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| * David Sulzer, Patrick Norman and Trond Saue, //Atomic C<sub>6</sub> Dispersion Coefficients: A Four-Component Relativistic Kohn-Sham Study//. Mol. Phys. **110** (2012) 2535 (Special Issue in Honour of Peter R. Taylor) [[http://dx.doi.org/10.1080/00268976.2012.709283]] | * David Sulzer, Patrick Norman and Trond Saue, //Atomic C<sub>6</sub> Dispersion Coefficients: A Four-Component Relativistic Kohn-Sham Study//. Mol. Phys. **110** (2012) 2535 (Special Issue in Honour of Peter R. Taylor) [[http://dx.doi.org/10.1080/00268976.2012.709283]] | ||
| - | * Libor Veis, Jakub Višňák, Timo Fleig, Trond Saue, Lucas Visscher and Jiří; Pittner, //Relativistic quantum chemistry on quantum computers//, Phys. Rev. A **85** (2012) 030304(R) [[http://dx.doi.org/10.1103/PhysRevA.85.030304]] | + | * Libor Veis, Jakub Višňák, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher and Jiří; Pittner, //Relativistic quantum chemistry on quantum computers//, Phys. Rev. A **85** (2012) 030304(R) [[http://dx.doi.org/10.1103/PhysRevA.85.030304]] |
| * Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, //A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.// J. Chem. Phys. **136** (2012) 014108 [[http://link.aip.org/link/doi/10.1063/1.3671390]] | * Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, //A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.// J. Chem. Phys. **136** (2012) 014108 [[http://link.aip.org/link/doi/10.1063/1.3671390]] | ||
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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]] | * 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]] | ||
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| + | * 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 ==== | ==== 2011 ==== | ||
publications.txt · Last modified: 2018/12/01 21:17 by hjaaj
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