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--- publications [2013/07/16 08:00] – [1994 -- 2004] tsaue
+++ publications [2018/12/01 21:17] (current) – added PE-DIRAC article hjaaj
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 ===== 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 ====
-   * 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. (2013) [[http://dx.doi.org/10.1080/00268976.2013.798436|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]]
+   * 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]]
+   * 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 ====
+  * 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]]
+  * 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]]
   * 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]]
-  * 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]]
+   * 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 ====
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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]]
+  * 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]]
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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]]
+  * 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]]
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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]]
-  * 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]]
   * 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]]
 ==== 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]]
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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]]
+  * 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]]
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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]]
-  * 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+</sup? complexes 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+</sup> complexes 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 ====
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   * T. Matila, K. Ellingsen, T. Saue, H. Aksela, O. Gropen, //Vibrational and Electronic Structure of the 3d<sup>-1</sup>→4p (π,σ)<sup>-2</sup> Normal Auger Spectrum of HBr Studied by Fully Relativistic Configuration Interaction Calculations//. Phys. Rev. A 61 (2000) 32712 [[http://dx.doi.org/10.1103/PhysRevA.61.032712]]
-  * T. Enevoldsen, L. Visscher, T. Saue, H. J. Aa. Jensen,and J. Oddershede, //Relativistic 4-component calculations of indirect nuclear spin-spin couplings in XH4 (X = C,Si,Ge,Sn, Pb) and Pb(CH<sub>3</sub>)<sub>3</sub>H//J. Chem. Phys. **112** (2000) 3493 [[ http://dx.doi.org/10.1063/1.480504]]
+  * T. Enevoldsen, L. Visscher, T. Saue, H. J. Aa. Jensen,and J. Oddershede, //Relativistic 4-component calculations of indirect nuclear spin-spin couplings in XH4 (X = C,Si,Ge,Sn, Pb) and Pb(CH<sub>3</sub>)<sub>3</sub>H//. J. Chem. Phys. **112** (2000) 3493 [[ http://dx.doi.org/10.1063/1.480504]]
   * L. Visscher, T. Enevoldsen, T. Saue, H. J. Aa. Jensen and J. Oddershede, //Relativistic calculations of the NMR shielding and indirect spin-spin coupling tensors in the hydrogen halides//. J. Comp. Chem. **20** (1999) 1262 [[http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H]]