/ UiT Norges arktiske universitet
 

Saue, Trond


Professor II
Kjemi


Telefon:
Mobil jobb / Mobil privat: /
Epost : trond.saue@uit.no
Campus: Tromsø
Kontor/besøksadresse : /
Funksjon : Professor II, Teoretisk kjemi, CTCC

Arbeider i CRIStin

  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andreas; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2013; Volum 4 (3). ISSN 1759-0876.s 269 - 284.s doi: 10.1002/wcms.1172.
  • Olejniczak, Malgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis. Journal of Chemical Physics 2012; Volum 136 (1). ISSN 0021-9606.s doi: 10.1063/1.3671390.
  • Bast, Radovan; Koers, Anton; Gomes, Andre Severo Pereira; Ilias, Miroslav; Visscher, Lucas; Schwerdtfeger, Peter; Saue, Trond. Analysis of parity violation in chiral molecules. Physical Chemistry, Chemical Physics - PCCP 2011; Volum 13 (3). ISSN 1463-9076.s 864 - 876.s doi: 10.1039/c0cp01483d.
  • Sulzer, David; Olejniczak, Małgorzata; Bast, Radovan; Saue, Trond. 4-Component relativistic magnetically induced current density using London atomic orbitals. Physical Chemistry, Chemical Physics - PCCP 2011; Volum 13 (46). ISSN 1463-9076.s 20682 - 20689.s doi: 10.1039/c1cp22457c.
  • De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne. Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study. Physical Chemistry, Chemical Physics - PCCP 2010; Volum 12 (31). ISSN 1463-9076.s 8792 - 8803.s doi: 10.1039/b925050f.
  • Darquie, Benoit; Stoeffler, Clara; Shelkovnikov, Alexander; Daussy, C; Amy-Klein, A; Chardonnet, Christian; Zrig, S; Guy, Laure; Crassous, Jeanne; Soulard, P; Asselin, P; Huet, T. R.; Schwerdtfeger, Peter; Bast, Radovan; Saue, Trond. Progress Toward the First Observation of Parity Violation in Chiral Molecules by High-Resolution Laser Spectroscopy. Chirality 2010; Volum 22 (10). ISSN 0899-0042.s 870 - 884.s doi: 10.1002/chir.20911.
  • Bast, Radovan; Juselius, Jonas; Saue, Trond. 4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds. Chemical Physics 2009; Volum 356 (1-3). ISSN 0301-0104.s 187 - 194.s doi: 10.1016/j.chemphys.2008.10.040.
  • Bast, Radovan; Jensen, HJAA; Saue, Trond. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization. International Journal of Quantum Chemistry 2009; Volum 109 (10). ISSN 0020-7608.s 2091 - 2112.s doi: 10.1002/qua.22065.
  • Bast, Radovan; Saue, Trond; Henriksson, Johan; Norman, Patrick. Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn--Sham density functional theory level. Journal of Chemical Physics 2009. ISSN 0021-9606.s doi: 10.1063/1.3054302.
  • Bast, Radovan; Hesselmann, Andreas; Salek, Pawel; Helgaker, Trygve; Saue, Trond. Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic density functional theory study. ChemPhysChem 2008; Volum 9. ISSN 1439-4235.s 445 - .
  • Ellingsen, K; Saue, Trond; Pouchan, C; Gropen, Odd. An ab initio study of the electronic spectrum of Zn-2 including spin-orbit coupling. Chemical Physics 2005; Volum 311. ISSN 0301-0104.s 35 - 44.
  • Pecul, Magdalena; Saue, Trond; Ruud, Kenneth; Rizzo, Antonio. Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study. Journal of Chemical Physics 2004; Volum 121. ISSN 0021-9606.s 3051 - 3057.
  • Saue, Trond; Visscher, Luuk. Four-component electronic structure methods for molecules. 2003.s 211 - 267.
  • Fossgaard, Olav; Gropen, Odd; Saue, Trond; Eliav, Ephraim. Bonding in the homologous series CsAu, CsAg and CsCu studied at the 4-component density functional theory and coupled cluster levels. Journal of Chemical Physics 2003; Volum 119. ISSN 0021-9606.s 9355 - .
  • Fossgaard, Olav; Gropen, Odd; Corral Valero, Manuel; Saue, Trond. 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). Journal of Chemical Physics 2003; Volum 118. ISSN 0021-9606.s 10418 - .
  • Saue, Trond; Jensen, Hans Jørgen Aagaard. Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers. Journal of Chemical Physics 2003; Volum 118. ISSN 0021-9606.s 522 - .
  • Saue, Trond. Post Dirac-Hartree-Fock Methods - Properties. 2002.s 332 - 400.
  • Faegri, K.; Saue, Trond. Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding,. Journal of Chemical Physics 2001; Volum 115 (6). ISSN 0021-9606.s 2456 - 2464.
  • Matila, T; Ellingsen, K; Saue, Trond; Aksela, H; Gropen, Odd. Vibrational and electronic structure of the 3d-1->4p (pi,sigma)-2 normal Auger spectrum of HBr studied by Fully Relativistic Configuration Interaction Calculations. Physical Review A. Atomic, Molecular, and Optical Physics 2000. ISSN 1050-2947.
  • Ellingsen, K; Matila, T; Saue, Trond; Aksela, H; Gropen, Odd. Fully relativistic configuration- interaction calculations on the vibrational and electronic structure of the 2p- >3p(ps) -2 normal Auger-electron spectrum of HCl.. Physical Review A. Atomic, Molecular, and Optical Physics 2000. ISSN 1050-2947.
  • Ruud, Kenneth; Jonsson, Dan; Norman, Patrick; Ågren, Hans; Saue, Trond; Jensen, Hans Jørgen Aa.; Dahle, Pål; Helgaker, Trygve. Generalized integral screening for efficient calculations of nonlinear optical properties of large molecules. Journal of Chemical Physics 1998; Volum 108. ISSN 0021-9606.s 7973 - .
  • Sjøvoll, M; Fagerli, Hilde; Olsen, J; Gropen, Odd; Almlöf, J; Saue, Trond. No Pair Spin-Orbit and 4-Component Calculations the Paladium Molecule.. Journal of Chemical Physics 1997. ISSN 0021-9606.
  • Saue, Trond; Fægri, K; Helgaker, Trygve; Gropen, Odd. Principles of Direct 4-Com-ponent Relativistic SCF: Application to Cesium Auride.. Molecular Physics 1997. ISSN 0026-8976.
  • Saue, Trond; Fægri, K; Gropen, Odd. Extensive Four Component Calculations on the Goldhydride Molecule.. Manuscript 1997. ISSN 0168-2113.
  • Ellingsen, K.; Aksela, H; Saue, Trond; Gropen, Odd. A 20-Photoelectron Spectrum of HU Studied by Fully Relativistic, Self-Consistent Field, and Configuration-interaction Calculations.. Physical Review A. Atomic, Molecular, and Optical Physics 1997; Volum 55 (89). ISSN 1050-2947.
  • Ellingsen, K.; Aksela, H; Saue, Trond; Gropen, Odd. 4-Component Calculations on the 2p-Photoelekctron Spectrum of HCI.. Physical Review A. Atomic, Molecular, and Optical Physics 1997. ISSN 1050-2947.
  • Saue, Trond. ``4-component calculations at work'', Relativistic Effects in Heavy-Element Chemistry and Physics. ukjent 2001-04-21 - 2001-04-26 2001.
  • Saue, Trond. Linear Response at the 4-component Relativistic Density Functional Level: Theory and Applications. Finnish Symposium of Quantum Chemistry 2001-06-11 - 2001-06-17 2001.



  •