publications
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publications [2013/07/16 07:26] – [2006] tsaue | publications [2016/01/19 20:31] – hjaaj: added my EPR article from 2013. Corrected 2012 to 2013 in another 2013 article. hjaaj | ||
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===== Publications related to DIRAC development ===== | ===== Publications related to DIRAC development ===== | ||
+ | ==== 2015 ==== | ||
+ | * E. Fasshauer, P. Kolorenc and M. Pernpointner, | ||
+ | |||
+ | ==== 2014 ==== | ||
+ | |||
+ | * M. Iliaš, M. Dobrucký, //Grid Computing with Relativistic Quantum Chemistry Software//. Journal of Grid Computing | ||
+ | |||
+ | * M. Pernpointner, | ||
+ | |||
+ | * S. Knecht, O. Legeza, and M. Reiher, // | ||
+ | |||
+ | * E. D. Hedegaard, S. Knecht, J. Kongsted, U. Ryde, and T. Saue, // | ||
==== 2013 ==== | ==== 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:// | + | * S. H. Kaufman, J. M. Weber and M. Pernpointner, |
+ | |||
+ | * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, // | ||
+ | |||
+ | * 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< | ||
+ | |||
+ | * M. Pernpointner and F. Salopiata, //A four-component quadratic vibronic coupling approach to the Renner-Teller Effect in linear triatomic molecules// | ||
+ | |||
+ | * 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** | ||
+ | |||
+ | * P. S. Bagus, E. S. Ilton, and C. J. Nelin. //The interpretation of XPS spectra: Insights into materials properties// | ||
* 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// | * 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// | ||
+ | |||
+ | * Mads S. Vad, Morten N. Pedersen, Anette Nørager and Hans Jørgen Aa. Jensen, // | ||
+ | |||
==== 2012 ==== | ==== 2012 ==== | ||
+ | |||
+ | * V. Arcisauskaite, | ||
+ | |||
+ | * K. R. Geethalakshmi, | ||
* P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. // | * P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. // | ||
+ | |||
+ | |||
+ | * M. Pernpointner, | ||
+ | |||
* M. Pernpointner, | * M. Pernpointner, | ||
* P. Norman and H. J. Aa. Jensen. // | * P. Norman and H. J. Aa. Jensen. // | ||
+ | |||
+ | * Paweł Tecmer, Radovan Bast, Kenneth Ruud and Lucas Visscher, // | ||
* David Sulzer, Patrick Norman and Trond Saue, //Atomic C< | * David Sulzer, Patrick Norman and Trond Saue, //Atomic C< | ||
- | * Libor Veis, Jakub Višňák, Timo Fleig, Trond Saue, Lucas Visscher and Jiří; Pittner, // | + | * Libor Veis, Jakub Višňák, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher and Jiří; Pittner, // |
* 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:// | * 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:// | ||
+ | * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //Molecular properties via a subsystem density functional theory formulation: | ||
+ | |||
+ | * 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:// | ||
+ | |||
+ | * V. Arcisauskaite, | ||
==== 2011 ==== | ==== 2011 ==== | ||
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* Ossama Kullie and Trond Saue, // | * Ossama Kullie and Trond Saue, // | ||
+ | |||
+ | * Paweł Tecmer, André Severo Pereira Gomes, Ulf Ekström and Lucas Visscher. // | ||
+ | |||
* Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, //Analysis of parity violation in chiral molecules.// | * Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, //Analysis of parity violation in chiral molecules.// | ||
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* S. Knecht, H. J. Aa. Jensen, and T. Fleig. // | * S. Knecht, H. J. Aa. Jensen, and T. Fleig. // | ||
+ | |||
+ | * André Severo Pereira Gomes, Kenneth G. Dyall and Lucas Visscher, // | ||
* 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.// | * 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.// | ||
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* Benoit Darquié, Clara Stoeffler, Alexander Shelkovnikov, | * Benoit Darquié, Clara Stoeffler, Alexander Shelkovnikov, | ||
- | * 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: | + | * 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: |
* Sebastien Villaume, Trond Saue and Patrick Norman, //Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework// | * Sebastien Villaume, Trond Saue and Patrick Norman, //Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework// | ||
* Detlev Figgen, Trond Saue and Peter Schwerdtfeger, | * Detlev Figgen, Trond Saue and Peter Schwerdtfeger, | ||
+ | |||
+ | * 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:// | ||
* Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger, | * Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger, | ||
==== 2009 ==== | ==== 2009 ==== | ||
+ | * Florent Réal, André Severo Pereira Gomes, Lucas Visscher, Valérie Vallet and Ephraim Eliav, // | ||
+ | |||
* 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:// | * 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:// | ||
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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:// | * 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:// | ||
+ | |||
+ | * André Severo Pereira Gomes, Christoph R. Jacob and Lucas Visscher, // | ||
+ | |||
* 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:// | * 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:// | ||
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* N. Gaston, P. Schwerdtfeger, | * N. Gaston, P. Schwerdtfeger, | ||
- | * C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, // | + | * C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, // |
+ | |||
+ | * 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< | ||
==== 2005 ==== | ==== 2005 ==== | ||
+ | |||
+ | * P. Schwerdtfeger, | ||
+ | |||
+ | * J. Crassous, C. Chardonnet, T. Saue and P. Schwerdtfeger, | ||
+ | |||
+ | * T. Saue, // | ||
+ | |||
+ | * P. Schwerdtfeger, | ||
+ | |||
+ | * K. Ellingsen, T. Saue, C. Pouchan and O. Gropen, //An ab initio study of the electronic spectrum of Zn< | ||
+ | |||
+ | * P. Salek, T. Helgaker and T. Saue, //Linear response at the 4-component relativistic density functional level: Application to the frequency-dependent dipole polarizability of Hg, AuH and PtH< | ||
==== 1994 -- 2004 ==== | ==== 1994 -- 2004 ==== | ||
+ | |||
+ | * M. Pecul, T. Saue, K. Ruud and A. Rizzo, //Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study//. J. Chem. Phys. **121** (2004) 3051 [[http:// | ||
+ | |||
+ | * O. Fossgaard, O. Gropen, E. Eliav and T. Saue, //Bonding in the homologous series CsAu, CsAg and CsCu studied at the 4-component density functional theory and coupled cluster levels//. J. Chem. Phys. **119** (2003) 9355 [[http:// | ||
+ | |||
+ | * O. Fossgaard, O. Gropen, M. Corral Valero and T. Saue, //On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br and I)//. J. Chem. Phys. **118** (2003) 10418 [[http:// | ||
+ | |||
+ | * T. Saue and H. J. Aa. Jensen, //Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers//. J. Chem. Phys. **118** (2003) 522 [[http:// | ||
+ | |||
+ | * T. Saue and T. Helgaker, // | ||
+ | |||
+ | * K.Fægri and T.Saue, //Diatomic molecules between very heavy elements of group 13 and group 17 -- a study of relativistic effects on bonding//. J. Chem. Phys. **115** (2001) 2456 [[http:// | ||
+ | |||
+ | * L. Visscher and T. Saue, // | ||
+ | |||
+ | * K. Ellingsen, T. Matila, T. Saue, H. Aksela, O. Gropen: , //Fully relativistic configuration interaction calculations on the vibrational and electronc structure of the 2p-1→3p (π,σ)-2 normal Auger electron spectrum of HCl//. Phys. Rev. A.,**62** (2000) 032502 [[http:// | ||
+ | |||
+ | * T. Saue and H. J. Aa. Jensen, // | ||
+ | |||
+ | * T. Matila, K. Ellingsen, T. Saue, H. Aksela, O. Gropen, // | ||
+ | |||
+ | * T. Enevoldsen, L. Visscher, T. Saue, H. J. Aa. Jensen,and J. Oddershede, // | ||
+ | |||
+ | * L. Visscher, T. Enevoldsen, T. Saue, H. J. Aa. Jensen and J. Oddershede, // | ||
+ | |||
+ | * G. Aucar, H. J. Aa. Jensen, T. Saue and L. Visscher, //On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties// | ||
+ | |||
+ | * N. Ismail, J.L. Heully, T. Saue, J. - P. Daudey and C. J. Marsden, // | ||
+ | |||
+ | * J. K. Laerdahl, K. Faegri jr., L. Visscher and T. Saue, //A fully relativistic Dirac-Hartree-Fock and MP2 study of the lanthanide and actinide contraction// | ||
+ | |||
+ | * L. Visscher, T. Enevoldsen, T. Saue and J. Oddershede, //Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides//. J. Chem. Phys. **109** (1998) 9677 [[http:// | ||
+ | |||
+ | * L. Visscher, T. Saue and J. Oddershede, //The 4-Component Random Phase Approximation Method applied to the calculation of frequency dependent dipole polarizabilities// | ||
+ | |||
+ | * J. K. Lærdahl, T. Saue and K. Fægri jr, //Direct relativistic MP2: Properties of ground state CuF, AgF and AuF//. Theor. Chem. Acc. **97** (1997) 177 [[http:// | ||
+ | |||
+ | * T. Saue, K. Fægri jr., T. Helgaker, and O. Gropen, // | ||
+ | |||
+ | * J. K. Lærdahl, T. Saue, K. Fægri jr and H. M. Quiney, //Ab initio study of PT-odd interactions in thalliumfluoride// | ||
+ | |||
+ | * H. M. Quiney, J. K. Lærdahl, K. Fægri jr. and T. Saue, //Ab initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride//. Phys. Rev. A **57** (1998) 920 [[http:// | ||
+ | |||
+ | * K. Ellingsen, T. Saue, H. Aksela and O. Gropen, //Cl 2p-photoelectron spectrum of HCl studied by fully relativistic, | ||
+ | |||
+ | * T. Saue, K. Fægri and O. Gropen, // | ||
+ | |||
+ | * H. J. Aa. Jensen, K. G. Dyall, T. Saue, K. Fægri jr.,// | ||
+ | |||
+ | * L. Visscher, T. Saue, W. C. Nieuwpoort, K. Fægri jr., O. Gropen, //The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states//. J. Chem. Phys. **99** (1993) 6704 [[http:// |
publications.txt · Last modified: 2018/12/01 21:17 by hjaaj