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publications [2014/02/27 15:54]
markus
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 ====
  
 +    * 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]]
 + 
 +    * 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. 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 ====
  
-    * S. H. Kaufman, J. M. Weber and M. Pernpointner,​ //​Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo//. J. Chem. Phys. **139**, 194310 (2013) [[http://​dx.doi.org/​10.1063/​1.4830407|online]]+    * S. H. Kaufman, J. M. Weber and M. Pernpointner,​ //​Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo//. J. Chem. Phys. **139**, 194310 (2013)[[http://​dx.doi.org/​10.1063/​1.4830407|online]]
  
-   * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //​Solvatochromic shifts from coupled-cluster theory embedded in density functional theory//. J. Chem. Phys. **139**, 104106 (2013) ​ [[http://​dx.doi.org/​10.1063/​1.4820488|online]]+   * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //​Solvatochromic shifts from coupled-cluster theory embedded in density functional theory//. J. Chem. Phys. **139**, 104106 (2013) ​[[http://​dx.doi.org/​10.1063/​1.4820488|online]]
  
-   * André Severo Pereira Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher and Valérie Vallet, //Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs<​sub>​2</​sub>​UO<​sub>​2</​sub>​Cl<​sub>​4</​sub>​ as a test case//. Phys. Chem. Chem. Phys. **15**, 15153-15162 (2013) [[http://​dx.doi.org/​10.1039/​C3CP52090K|online]]+   * André Severo Pereira Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher and Valérie Vallet, //Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs<​sub>​2</​sub>​UO<​sub>​2</​sub>​Cl<​sub>​4</​sub>​ as a test case//. Phys. Chem. Chem. Phys. **15**, 15153-15162 (2013)[[http://​dx.doi.org/​10.1039/​C3CP52090K|online]] 
 + 
 +   * M. Pernpointner and F. Salopiata, //A four-component quadratic vibronic coupling approach to the Renner-Teller Effect in linear triatomic molecules//​. J. Phys. B, **46**, 125101 (2013). [[http://​dx.doi.org/​10.1088/​0953-4075/​46/​12/​125101|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]]    * 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 ====
 +
 +  * 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]].
 +
 +  * 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]]
 +
 +
 +  * 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]]
 +
  
   * 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]]
 +   
 +   * 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.1393512899.txt.gz · Last modified: 2014/06/30 10:52 (external edit)