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publications [2013/08/18 18:42]
bagus
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 ====
  
-   Miroslav Iliaš, Hans Jørgen AaJensenRadovan Bast and Trond Saue, //Gauge origin independent calculations ​of molecular magnetisabilities ​in relativistic four-component theory//. Mol. Phys. (2013) [[http://​dx.doi.org/​10.1080/00268976.2013.798436|online]]+    ​SH. KaufmanJ. 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]]
  
-   * 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).  ​+   * 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]] 
 + 
 +   * 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]] 
 + 
 +   * 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]]
  
   * P. Norman and H. J. Aa. Jensen. //​Phosphorescence parameters for platinum (II) organometallic chromophores:​ A study at the non-collinear four-component Kohn–Sham level of theory.// Chem. Phys. Letters **531**, 229-235 (2012). [[http://​dx.doi.org/​10.1016/​j.cplett.2012.02.012]]   * P. Norman and H. J. Aa. Jensen. //​Phosphorescence parameters for platinum (II) organometallic chromophores:​ A study at the non-collinear four-component Kohn–Sham level of theory.// Chem. Phys. Letters **531**, 229-235 (2012). [[http://​dx.doi.org/​10.1016/​j.cplett.2012.02.012]]
 +
 +  * Paweł Tecmer, Radovan Bast, Kenneth Ruud and Lucas Visscher, //​Charge-Transfer Excitations in Uranyl Tetrachloride ([UO<​sub>​2</​sub>​Cl<​sub>​4</​sub>​]<​sup>​2–</​sup>​):​ How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?//. J. Phys. Chem. A **116**, 7397–7404 (2012) [[http://​dx.doi.org/​10.1021/​jp3011266|online]]
  
   * 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]]
  
 +   * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //Molecular properties via a subsystem density functional theory formulation:​ A common framework for electronic embedding//​. J. Chem. Phys. **136**, ​ 044104 (2012) [[http://​dx.doi.org/​10.1063/​1.3675845|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 ====
  
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   * Ossama Kullie and Trond Saue, //​Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He<​sub>​2</​sub>,​ Ne<​sub>​2</​sub>,​ Ar<​sub>​2</​sub>,​ Kr<​sub>​2</​sub>,​ Xe<​sub>​2</​sub>,​ Rn<​sub>​2</​sub>​ and Uuo<​sub>​2</​sub>//​. Chem. Phys. **395** (2011) 54 [[http://​dx.doi.org/​10.1016/​j.chemphys.2011.06.024]]   * Ossama Kullie and Trond Saue, //​Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He<​sub>​2</​sub>,​ Ne<​sub>​2</​sub>,​ Ar<​sub>​2</​sub>,​ Kr<​sub>​2</​sub>,​ Xe<​sub>​2</​sub>,​ Rn<​sub>​2</​sub>​ and Uuo<​sub>​2</​sub>//​. Chem. Phys. **395** (2011) 54 [[http://​dx.doi.org/​10.1016/​j.chemphys.2011.06.024]]
 +
 +  * Paweł Tecmer, André Severo Pereira Gomes, Ulf Ekström and Lucas Visscher. //​Electronic spectroscopy of UO<​sub>​2</​sub><​sup>​2+</​sup>,​ NUO<​sup>​+</​sup>​ and NUN: an evaluation of time-dependent density functional theory for actinides//​. Phys. Chem. Chem. Phys. **13**, 6249-6259 (2011) [[http://​dx.doi.org/​10.1039/​C0CP02534H|online]]
 +
  
   * Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, //Analysis of parity violation in chiral molecules.//​ Phys. Chem. Chem. Phys. **13** (2011) 854 [[http://​xlink.rsc.org/?​DOI=C0CP01483D]]   * Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, //Analysis of parity violation in chiral molecules.//​ Phys. Chem. Chem. Phys. **13** (2011) 854 [[http://​xlink.rsc.org/?​DOI=C0CP01483D]]
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   * S. Knecht, H. J. Aa. Jensen, and T. Fleig. //​Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.// J. Chem. Phys. **132**, 014108 (2010). [[http://​link.aip.org/​link/?​JCPSA6/​132/​014108/​1]]   * S. Knecht, H. J. Aa. Jensen, and T. Fleig. //​Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.// J. Chem. Phys. **132**, 014108 (2010). [[http://​link.aip.org/​link/?​JCPSA6/​132/​014108/​1]]
 +
 +  * André Severo Pereira Gomes, Kenneth G. Dyall and Lucas Visscher, //​Relativistic double-zeta,​ triple-zeta,​ and quadruple-zeta basis sets for the lanthanides La–Lu//. Theor. Chem. Acc. **127**, 369-381 (2010) [[http://​dx.doi.org/​10.1007/​s00214-009-0725-7|online]]
  
   * E. Fasshauer, N. V. Kryzhevoi and M. Pernpointner. //Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment.//​ J. Chem. Phys. **133**, 014303 (2010). [[http://​link.aip.org/​link/​doi/​10.1063/​1.3462246]]   * E. Fasshauer, N. V. Kryzhevoi and M. Pernpointner. //Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment.//​ J. Chem. Phys. **133**, 014303 (2010). [[http://​link.aip.org/​link/​doi/​10.1063/​1.3462246]]
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   * Benoit Darquié, Clara Stoeffler, Alexander Shelkovnikov,​ Christophe Daussy, Anne Amy-Klein, Christian Chardonnet, Samia Zrig, Laure Guy, Jeanne Crassous, Pascale Soulard, Pierre Asselin, Thérèse R. Huet, Peter Schwerdtfeger,​ Radovan Bast and Trond Saue, //Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy//​. Chirality **22** (2010) 870 [[http://​dx.doi.org/​10.1002/​chir.20911]]   * Benoit Darquié, Clara Stoeffler, Alexander Shelkovnikov,​ Christophe Daussy, Anne Amy-Klein, Christian Chardonnet, Samia Zrig, Laure Guy, Jeanne Crassous, Pascale Soulard, Pierre Asselin, Thérèse R. Huet, Peter Schwerdtfeger,​ Radovan Bast and Trond Saue, //Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy//​. Chirality **22** (2010) 870 [[http://​dx.doi.org/​10.1002/​chir.20911]]
  
-  * Andre Severo Pereira Gomes, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav, //The electronic structure of the triiodide ion from relativistic correlated calculations:​ A comparison of different methodologies.//​ J. Chem. Phys. **133** (2010) 064305 [[http://jcp.aip.org/jcpsa6/v133/​i6/​p064305_s1]]+  * Andre Severo Pereira Gomes, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav, //The electronic structure of the triiodide ion from relativistic correlated calculations:​ A comparison of different methodologies.//​ J. Chem. Phys. **133** (2010) 064305 [[http://dx.doi.org/10.1063/1.3474571|online]]
  
   * Sebastien Villaume, Trond Saue and Patrick Norman, //Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework//​. J. Chem. Phys. **133** (2010) 064105 [[http://​link.aip.org/​link/?​JCP/​133/​064105]]   * Sebastien Villaume, Trond Saue and Patrick Norman, //Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework//​. J. Chem. Phys. **133** (2010) 064105 [[http://​link.aip.org/​link/?​JCP/​133/​064105]]
  
   * Detlev Figgen, Trond Saue and Peter Schwerdtfeger,​ //​Relativistic Four- and Two-Component Calculations of Parity Violation Effects in Chiral Tungsten Molecules of the Form NWXYZ (X, Y, Z = H, F, Cl, Br or I).// J. Chem. Phys. **132** (2010) 234310 [[http://​link.aip.org/​link/​JCPSA6/​v132/​i23/​p234310/​s1]]   * Detlev Figgen, Trond Saue and Peter Schwerdtfeger,​ //​Relativistic Four- and Two-Component Calculations of Parity Violation Effects in Chiral Tungsten Molecules of the Form NWXYZ (X, Y, Z = H, F, Cl, Br or I).// J. Chem. Phys. **132** (2010) 234310 [[http://​link.aip.org/​link/​JCPSA6/​v132/​i23/​p234310/​s1]]
 +
 +  * Kenneth G. Dyall, André Severo Pereira Gomes, //Revised relativistic basis sets for the 5d elements Hf–Hg//. Theor. Chem. Acc. **125**, 97-100 (2010) [[http://​dx.doi.org/​10.1007/​s00214-009-0717-7|online]]
  
   * Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger,​ Trond Saue and Jeanne Crassous, //Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study//. Phys. Chem. Chem. Phys. **12** (2010) 8792 [[http://​xlink.rsc.org/?​DOI=b925050f]]   * Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger,​ Trond Saue and Jeanne Crassous, //Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study//. Phys. Chem. Chem. Phys. **12** (2010) 8792 [[http://​xlink.rsc.org/?​DOI=b925050f]]
 ==== 2009 ==== ==== 2009 ====
  
 +  * Florent Réal, André Severo Pereira Gomes, Lucas Visscher, Valérie Vallet and Ephraim Eliav, //​Benchmarking Electronic Structure Calculations on the Bare UO<​sub>​2</​sub><​sup>​2+</​sup>​ Ion: How Different are Single and Multireference Electron Correlation Methods?//. J. Phys. Chem. A **113**, 12504–12511 (2009) [[http://​dx.doi.org/​10.1021/​jp903758c|online]]
 +   
   * Miroslav Iliaš, Trond Saue, Thomas Enevoldsen and Hans Jørgen Aa. Jensen, //Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory//. J. Chem. Phys. **131** (2009) 124119 [[http://​link.aip.org/​link/?​JCPSA6/​131/​124119/​1]]   * Miroslav Iliaš, Trond Saue, Thomas Enevoldsen and Hans Jørgen Aa. Jensen, //Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory//. J. Chem. Phys. **131** (2009) 124119 [[http://​link.aip.org/​link/?​JCPSA6/​131/​124119/​1]]
  
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   * Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Trond Saue, //Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study//. J. Chem. Phys. **129** (2008) 244505 [[http://​link.aip.org/​link/?​JCPSA6/​129/​244505/​1]]   * Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Trond Saue, //Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study//. J. Chem. Phys. **129** (2008) 244505 [[http://​link.aip.org/​link/?​JCPSA6/​129/​244505/​1]]
 +
 +  * André Severo Pereira Gomes, Christoph R. Jacob and Lucas Visscher, //​Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory//. Phys. Chem. Chem. Phys. **10**, 5353-5362 (2008) [[http://​dx.doi.org/​10.1039/​B805739G|online]]
 +
  
   * Radovan Bast, Andreas Heßelmann, Pawel Salek, Trygve Helgaker and Trond Saue, //Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study//. ChemPhysChem **9** (2008) 445 [[http://​dx.doi.org/​10.1002/​cphc.200700504]]   * Radovan Bast, Andreas Heßelmann, Pawel Salek, Trygve Helgaker and Trond Saue, //Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study//. ChemPhysChem **9** (2008) 445 [[http://​dx.doi.org/​10.1002/​cphc.200700504]]
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   * N. Gaston, P. Schwerdtfeger,​ T Saue and J. Greif, //The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory//. J. Chem. Phys. **124** (2006) 044304 [[ http://​dx.doi.org/​10.1063/​1.2139670]]   * N. Gaston, P. Schwerdtfeger,​ T Saue and J. Greif, //The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory//. J. Chem. Phys. **124** (2006) 044304 [[ http://​dx.doi.org/​10.1063/​1.2139670]]
  
-  * C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, //​Revisiting the geometry of nd<​sup>​10</​sup>​ (n+1)s<​sup>​0</​sup>​ [M(H2O)]<​sup>​p+</​supcomplexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M<​sup>​p+</​sup>​ = Cu<​sup>​+</​sup>,​ Zn<​sup>​2+</​sup>,​ Ag<​sup>​+</​sup>,​ Cd<​sup>​2+</​sup>,​ Au<​sup>​+</​sup>,​ Hg<​sup>​2+</​sup>​)//​. J. Comp. Chem. **27** (2006) 142 [[http://​www3.interscience.wiley.com/​cgi-bin/​abstract/​112159832/​ABSTRACT]]+  * C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, //​Revisiting the geometry of nd<​sup>​10</​sup>​ (n+1)s<​sup>​0</​sup>​ [M(H2O)]<​sup>​p+</​supcomplexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M<​sup>​p+</​sup>​ = Cu<​sup>​+</​sup>,​ Zn<​sup>​2+</​sup>,​ Ag<​sup>​+</​sup>,​ Cd<​sup>​2+</​sup>,​ Au<​sup>​+</​sup>,​ Hg<​sup>​2+</​sup>​)//​. J. Comp. Chem. **27** (2006) 142 [[http://​www3.interscience.wiley.com/​cgi-bin/​abstract/​112159832/​ABSTRACT]] 
 + 
 +   * Ivan Infante, André Severo Pereira Gomes and Lucas Visscher, //On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO<​sub>​2</​sub><​sup>​+</​sup>,​ NpO<​sub>​2</​sub><​sup>​2+</​sup>,​ and PuO<​sub>​2</​sub><​sup>​2+</​sup>//​. J. Chem. Phys. **125**, 074301 (2006) [[http://​dx.doi.org/​10.1063/​1.2244564|online]] 
  
 ==== 2005 ==== ==== 2005 ====
publications.1376844158.txt.gz · Last modified: 2014/06/30 10:52 (external edit)