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1

Relativistic Hamiltonians for Chemistry: A Primer

Prof. Trond Saue

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 934 KB

english, 2011

2

Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions

Nina Ismail, Jean-Louis Heully, Trond Saue, Jean-Pierre Daudey, Colin J Marsden

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 93 KB

english, 1999

3

Nuclear size effects in rotational spectra: A tale with a twist

Stefan Knecht, Trond Saue

Journal:

Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 417 KB

english, 2012

4

Low back pain and widespread pain predict sickness absence among industrial workers

Tone Morken, Trond Riise, Bente Moen, Signe HV Hauge, Solrun Holien, Anne Langedrag, Svein Pedersen, Inger Lise L Saue, Guri M Seljebø, Varughese Thoppil

Journal:

BMC Musculoskeletal Disorders

Année:

2003

Langue:

english

Fichier:

PDF, 276 KB

english, 2003

5

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study

Sulzer, David, Norman, Patrick, Saue, Trond

Journal:

Molecular Physics

Année:

2012

Langue:

english

Fichier:

PDF, 255 KB

english, 2012

6

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Iliaš, Miroslav, Jensen, Hans Jørgen Aa., Bast, Radovan, Saue, Trond

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 297 KB

english, 2013

7

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation

Iliaš, Miroslav, Saue, Trond

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 336 KB

english, 2007

8

A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers

Shee, Avijit, Knecht, Stefan, Saue, Trond

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2015

9

Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters

Weijo, Ville, Bast, Radovan, Manninen, Pekka, Saue, Trond, Vaara, Juha

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 174 KB

english, 2007

10

An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts

Saleh, Nidal, Bast, Radovan, Vanthuyne, Nicolas, Roussel, Christian, Saue, Trond, Darquié, Benoît, Crassous, Jeanne

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 805 KB

english, 2017

11

Principles and Practices of Molecular Properties (Theory, Modeling and Simulations) || Exact-State Response Theory

Norman, Patrick, Ruud, Kenneth, Saue, Trond

Année:

2018

Langue:

english

Fichier:

PDF, 1.96 MB

english, 2018

12

Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides

Visscher, Lucas, Enevoldsen, Thomas, Saue, Trond, Jensen, Hans J�rgen Aagard, Oddershede, Jens

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 230 KB

english, 1999

13

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

Radovan Bast, Andreas Heßelmann, Paweł Sałek, Trygve Helgaker, Trond Saue

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 310 KB

english, 2008

14

Four-component relativistic Kohn–Sham theory

Trond Saue, Trygve Helgaker

Journal:

Journal of Computational Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 125 KB

english, 2002

15

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 312 KB

english, 2006

16

4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

Radovan Bast, Jonas Jusélius, Trond Saue

Journal:

Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 8.34 MB

english, 2009

17

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Pawel Salek, Trygve Helgaker, Trond Saue

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 416 KB

english, 2005

18

Relativistic effects on the bonding of heavy and superheavy hydrogen halides

Trond Saue, Knut Faegri, Odd Gropen

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 508 KB

english, 1996

19

The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities

Lucas Visscher, Trond Saue, Jens Oddershede

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 479 KB

english, 1997

20

Effects of a training program to improve musculoskeletal health among industrial workers—effects of supervisors role in the intervention

Tone Morken, Bente Moen, Trond Riise, Signe Helene Vigeland Hauge, Solrun Holien, Anne Langedrag, Hans-Olof Olson, Svein Pedersen, Inger Lise Liahjell Saue, Guri Midttun Seljebø, Varughese Thoppil

Journal:

International Journal of Industrial Ergonomics

Année:

2002

Langue:

english

Fichier:

PDF, 150 KB

english, 2002

21

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Radovan Bast, Hans Jørgen Aa. Jensen, Trond Saue

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 325 KB

english, 2009

22

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

Stefan Knecht, Samuel Fux, Robert van Meer, Lucas Visscher, Markus Reiher, Trond Saue

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2011

Langue:

english

Fichier:

PDF, 516 KB

english, 2011

23

Direct relativistic MP2: properties of ground state CuF, AgF and AuF

Jon K. Laerdahl, Trond Saue, Knut Faegri Jr.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1997

Langue:

english

Fichier:

PDF, 543 KB

english, 1997

24

Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2

Ossama Kullie, Trond Saue

Journal:

Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 624 KB

english, 2012

25

Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

De Montigny, Frederic, Bast, Radovan, Severo Pereira Gomes, Andre, Pilet, Guillaume, Vanthuyne, Nicolas, Roussel, Christian, Guy, Laure, Schwerdtfeger, Peter, Saue, Trond, Crassous, Jeanne

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2010

26

Relativistic quantum chemistry on quantum computers

Veis, Libor, Višňák, Jakub, Fleig, Timo, Knecht, Stefan, Saue, Trond, Visscher, Lucas, Pittner, Jiří

Journal:

Physical Review A

Année:

2012

Langue:

english

Fichier:

PDF, 349 KB

english, 2012

27

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

Crassous, Jeanne, Chardonnet, Christian, Saue, Trond, Schwerdtfeger, Peter

Journal:

Organic & Biomolecular Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 304 KB

english, 2005

28

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Relativistic Hamiltonians for chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2012

29

The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies

Gomes, André Severo Pereira, Visscher, Lucas, Bolvin, Hélène, Saue, Trond, Knecht, Stefan, Fleig, Timo, Eliav, Ephraim

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 724 KB

english, 2010

30

Extensive relativistic calculations on the palladium hydride molecule

Sjo̸voll, Merethe, Fagerli, Hilde, Gropen, Odd, Almlöf, Jan, Saue, Trond, Olsen, Jeppe, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 411 KB

english, 1997

31

The quadrupole moment of the 3∕2[sup +] nuclear ground state of [sup 197]Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

Schwerdtfeger, Peter, Bast, Radovan, Gerry, Michael C. L., Jacob, Christoph R., Jansen, Martin, Kellö, Vladimir, Mudring, Anja V., Sadlej, Andrzej J., Saue, Trond, Söhnel, Tilo, Wagner, Friedrich E.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 418 KB

english, 2005

32

-odd effects in thallium fluoride

Quiney, Harry M., Laerdahl, Jon K., Fægri, Knut, Saue, Trond

Journal:

Physical Review A

Année:

1998

Langue:

english

Fichier:

PDF, 385 KB

english, 1998

33

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Visscher, Lucas, Saue, Trond

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 341 KB

english, 2000

34

Relativistic four-component calculations of indirect nuclear spin–spin couplings in MH[sub 4] (M=C, Si, Ge, Sn, Pb) and Pb(CH[sub 3])[sub 3]H

Enevoldsen, Thomas, Visscher, Lucas, Saue, Trond, Jensen, Hans Jørgen Aagaard, Oddershede, Jens

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 237 KB

english, 2000

35

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

Henriksson, Johan, Saue, Trond, Norman, Patrick

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 297 KB

english, 2008

36

A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations

Saleh, Nidal, Zrig, Samia, Roisnel, Thierry, Guy, Laure, Bast, Radovan, Saue, Trond, Darquié, Benoît, Crassous, Jeanne

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2013

37

A simple scheme for magnetic balance in four-component relativistic Kohn–Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis

Olejniczak, Małgorzata, Bast, Radovan, Saue, Trond, Pecul, Magdalena

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 435 KB

english, 2012

38

Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study

Pecul, Magdalena, Saue, Trond, Ruud, Kenneth, Rizzo, Antonio

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 256 KB

english, 2004

39

Strong enhancement of parity violation effects in chiral uranium compounds

Wormit, Michael, Olejniczak, Małgorzata, Deppenmeier, Anna-Lena, Borschevsky, Anastasia, Saue, Trond, Schwerdtfeger, Peter

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.26 MB

english, 2014

40

Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

Hedegård, Erik Donovan, Knecht, Stefan, Ryde, Ulf, Kongsted, Jacob, Saue, Trond

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2014

41

4-Component relativistic magnetically induced current density using London atomic orbitals

Sulzer, David, Olejniczak, Małgorzata, Bast, Radovan, Saue, Trond

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 5.16 MB

english, 2011

42

Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism

Jo̸rgen Aa. Jensen, Hans, Dyall, Kenneth G., Saue, Trond, Fægri, Knut

Journal:

The Journal of Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 678 KB

english, 1996

43

Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H 2 X (X = O, S, Se, Te, Po)

Remigio, Roberto Di, Bast, Radovan, Frediani, Luca, Saue, Trond

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2015

44

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Ruud, Kenneth, Jonsson, Dan, Norman, Patrick, Ågren, Hans, Saue, Trond, Jensen, Hans Jo̸rgen Aa., Dahle, Pål, Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 387 KB

english, 1998

45

[Theoretical and Computational Chemistry] Relativistic Electronic Structure Theory Volume 11 || Chapter 7 Post Dirac-Hartree-Fock methods—properties

Année:

2002

Langue:

english

Fichier:

PDF, 3.47 MB

english, 2002

46

stretching mode in CHFClBr

Schwerdtfeger, Peter, Saue, Trond, van Stralen, Joost N. P., Visscher, Lucas

Journal:

Physical Review A

Année:

2005

Langue:

english

Fichier:

PDF, 154 KB

english, 2005

47

Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level

Bast, Radovan, Saue, Trond, Henriksson, Johan, Norman, Patrick

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 363 KB

english, 2009

48

nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

Thierfelder, Christian, Schwerdtfeger, Peter, Saue, Trond

Journal:

Physical Review A

Année:

2007

Langue:

english

Fichier:

PDF, 90 KB

english, 2007

49

Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding

Fægri, Knut, Saue, Trond

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 323 KB

english, 2001

50

Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

Visscher, Lucas, Enevoldsen, Thomas, Saue, Trond, Oddershede, Jens

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 365 KB

english, 1998