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1

CASSCF calculations of triplet state properties: applications to benzene derivatives

RUBIO-PONS, OSCAR, LOBODA, OLEKSANDR, MINAEV, BORIS, SCHIMMELPFENNIG, BERND, VAHTRAS, O., ÅGREN, HANS

Journal:

Molecular Physics

Année:

2003

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2003

2

Innershell Absorption Spectroscopy of Amino Acids

Kaznacheyev, K., Osanna, A., Jacobsen, C., Plashkevych, O., Vahtras, O., Ågren,, Carravetta, V., Hitchcock, A. P.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 226 KB

english, 2002

3

Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects

Rinkevicius, Zilvinas, de Almeida, Katia Julia, Oprea, Cornel I., Vahtras, Olav, Ågren, Hans, Ruud, Kenneth

Journal:

Journal of Chemical Theory and Computation

Année:

2008

Langue:

english

Fichier:

PDF, 240 KB

english, 2008

4

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

Rinkevicius, Zilvinas, Frecuş, Bogdan, Murugan, N. Arul, Vahtras, Olav, Kongsted, Jacob, Ågren, Hans

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 2.74 MB

english, 2012

5

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

Sałek ¶, Paweł, Helgaker *, Trygve, Vahtras, Olav, Ågren, Hans, Jonsson ⊥, Dan, Gauss, Jürgen

Journal:

Molecular Physics

Année:

2005

Langue:

english

Fichier:

PDF, 176 KB

english, 2005

6

Orientational probing of polymeric thin films by NEXAFS: Calculations on polytetrafluoroethylene

Ågren, Hans, Carravetta, Vincenzo, Vahtras, Olav, Pettersson, Lars G. M.

Journal:

Physical Review B

Année:

1995

Langue:

english

Fichier:

PDF, 355 KB

english, 1995

7

An Overview of Russia's Largest Corporations Abroad

Vahtra, Peeter, Liuhto, Kari

Journal:

Journal of East-West Business

Année:

2006

Langue:

english

Fichier:

PDF, 655 KB

english, 2006

8

Local decomposition of imaginary polarizabilities and dispersion coefficients

Harczuk, Ignat, Nagy, Balazs, Jensen, Frank, Vahtras, Olav, Ågren, Hans

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2017

9

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Olsen, JÃ³gvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, HedegÃ¥rd, Erik D., Di Remigio, Rob

Journal:

The Journal of Chemical Physics

Année:

2020

Fichier:

PDF, 3.92 MB

2020

10

Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings

Vaara, Juha, Ruud, Kenneth, Vahtras, Olav

Journal:

Journal of Computational Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 241 KB

english, 1999

11

Some recent developments of high-order response theory

Y. Luo, D. Jonsson, P. Norman, K. Ruud, O. Vahtras, B. Minaev, H. Ågren, A. Rizzo, K. V. Mikkelsen

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 361 KB

english, 1998

12

Direct one-index transformations in multiconfiguration response calculations

Olav Vahtras, Hans Årgren, Hans Jørgen AA. Jensen

Journal:

Journal of Computational Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 554 KB

english, 1994

13

Frequency-dependent polarizabilities and second hyperpolarizabilities of N2

Yi Luo, Olav Vahtras, Hans Ågren, Poul Jørgensen

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 672 KB

english, 1993

14

The nuclear spin—spin coupling in N2 and CO

O. Vahtras, H. Ågren, P. Jørgensen, T. Helgaker, H.J.Aa. Jensen

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 545 KB

english, 1993

15

The hyperpolarizability dispersion of para-nitroaniline

Yi Luo, Hans Ågren, Olav Vahtras, Paul Jørgensen

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 453 KB

english, 1993

16

Integral approximations for LCAO-SCF calculations

O. Vahtras, J. Almlöf, M.W. Feyereisen

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 396 KB

english, 1993

17

Multiconfigurational quadratic response theory calculations of two-photon electronic transition probabilities of H2O

Yi Luo, Olav Vahtras, Hans Ågren, Poul Jørgensen

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 649 KB

english, 1993

18

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters

Hans Ågren, Vincenzo Carravetta, Olav Vahtras, Lars G.M. Pettersson

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 588 KB

english, 1994

19

Ab initio calculations of X-ray emission from C60

J.-H. Guo, Y. Luo, O. Vahtras, P. Skytt, N. Wassdahl, H. Ågren, J. Nordgren

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 487 KB

english, 1994

20

The Vegard-Kaplan band and the phosphorescent decay of N2

Jeppe Olsen, Boris Minaev, Olav Vahtras, Hans Ågren, Poul Jørgensen, Hans Jørgen Aa. Jensen, Trygve Helgaker

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 728 KB

english, 1994

21

Resonant and non-resonant X-ray scattering from C70

Jinghua Guo, Per Skytt, Nial Wassdahl, Joseph Nordgren, Yi Luo, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 558 KB

english, 1995

22

Cubic response functions in the random phase approximation

Patrick Norman, Dan Jonsson, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 510 KB

english, 1995

23

Radiative lifetimes of triplet spin sublevels of the azabenzenes

Hans Ågren, Olav Vahtras, Sören Knuts, Poul Jørgensen

Journal:

Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 1.30 MB

english, 1994

24

Near-edge core photoabsorption in polyacenes: model molecules for graphite

Hans Ågren, Olav Vahtras, Vincenzo Carravetta

Journal:

Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 855 KB

english, 1995

25

Non-linear electric and magnetic properties obtained from cubic response functions in the random phase approximation

Patrick Norman, Dan Jonsson, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 1.02 MB

english, 1996

26

Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory

Boris Minaev, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 879 KB

english, 1996

27

Static exchange calculations of X-ray absorption fine structures in polymers and surface adsorbates

Hans Ågren, Vincenzo Carravetta, Lars G.M. Pettersson, Olav Vahtras

Journal:

Physica B: Condensed Matter

Année:

1995

Langue:

english

Fichier:

PDF, 316 KB

english, 1995

28

Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane

Sathya S.R.R. Perumal, B. Minaev, O. Vahtras, H. Ågren

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 191 KB

english, 2011

29

Core electron chemical shifts of hydrogen-bonded structures

Guangde Tu, Yaoquan Tu, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 303 KB

english, 2009

30

Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory

K.J. de Almeida, A. Cesar, Z. Rinkevicius, O. Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 411 KB

english, 2010

31

MCSCF and DFT calculations of EPR parameters of sulfur centered radicals

Maria Engström, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 111 KB

english, 2000

32

Electronic g-tensors obtained with the mean-field spin–orbit Hamiltonian

Olav Vahtras, Maria Engström, Bernd Schimmelpfennig

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 87 KB

english, 2002

33

Sternheimer shieldings and EFG polarizabilities: a density-functional theory study

Antonio Rizzo, Kenneth Ruud, Trygve Helgaker, Paweł Sałek, Hans Ågren, Olav Vahtras

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 182 KB

english, 2003

34

Calculations of two-photon absorption cross sections by means of density-functional theory

Paweł Sałek, Olav Vahtras, Jingdong Guo, Yi Luo, Trygve Helgaker, Hans Ågren

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 183 KB

english, 2003

35

Ordinary and rotatory intensities for X-ray absorption at the C-1s edge of organic chiral molecules: propylene oxide and trans-1,2-dimethylcyclopropane

Vincenzo Carravetta, Olexandre Plachkevytch, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 602 KB

english, 1997

36

Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

Olav Vahtras, Boris Minaev, Hans Ågren

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 110 KB

english, 1997

37

Internuclear distance dependence of the spin–orbit coupling contributions to proton NMR chemical shifts

Boris Minaev, Juha Vaara, Kenneth Ruud, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 99 KB

english, 1998

38

Ab initio calculations of zero-field splitting parameters

O. Vahtras, O. Loboda, B. Minaev, H. Ågren, K. Ruud

Journal:

Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 128 KB

english, 2002

39

Ab initio calculations of zero-field splitting parameters in linear polyacenes

O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig, H. Ågren, K. Ruud, D. Jonsson

Journal:

Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 173 KB

english, 2003

40

Substituted benzenes as building blocks in near-edge X-ray absorption spectra

Oleksandr Plashkevych, Li Yang, Olav Vahtras, Hans Ågren, Lars G.M. Petterson

Journal:

Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 843 KB

english, 1997

41

Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state

Maria Engström, Boris Minaev, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 150 KB

english, 1998

42

Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals

Maria Engström, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 170 KB

english, 1999

43

Energy-dependent valence photoelectron spectra of SF6. Ab initio calculations and measurements

Li Yang, Hans Ågren, Vincenzo Carravetta, Olav Vahtras, Leif Karlsson, Björn Wannberg, D.M.P Holland, M.A MacDonald

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Année:

1998

Langue:

english

Fichier:

PDF, 491 KB

english, 1998

44

Physical properties and spectra of IO, IO− and HOI studied by ab initio methods

Boris Minaev, Oleksandr Loboda, Olav Vahtras, Hans Ågren, Elena Bilan

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2002

Langue:

english

Fichier:

PDF, 175 KB

english, 2002

45

The second-order energy contribution from the spin–orbit interaction operator to the potential energy curve of Cr2

Olav Vahtras, Hans Ågren, Poul Jørgensen, Hans Jørgen, Aa. Jensen, Trygve Helgaker

Journal:

International Journal of Quantum Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 172 KB

english, 1992

46

Spin–orbit coupling in the intersystem crossing of the ring-opened oxirane biradical

Sören Knuts, Boris F. Minaev, Olav Vahtras, Hans Ågren

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1014 KB

english, 1995

47

The phosphorescence of benzene obtained byab initioand semi-empirical calculations

S. Knuts, B. F. Minaev, H. Ågren, O. Vahtras

Journal:

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

Année:

1994

Langue:

english

Fichier:

PDF, 1.71 MB

english, 1994

48

Ab initiostudy of the NMR shielding constants and spin-spin coupling constants in cyclopropene

Andrzej Barszczewicz, Michal Jaszuński, Krystyna Kamieńska-Trela, Trygve Helgaker, Poul Jørgensen, Olav Vahtras

Journal:

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

Année:

1993

Langue:

english

Fichier:

PDF, 592 KB

english, 1993

49

Solvent effects on optically detected magnetic resonance in triplet spin labels

Boris Minaev, Oleksandr Loboda, Olav Vahtras, Kenneth Ruud, Hans Ågren

Journal:

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

Année:

2004

Langue:

english

Fichier:

PDF, 305 KB

english, 2004

50

Direct SCF direct static-exchange calculations of electronic spectra

Hans Ågren, Vincenzo Carravetta, Olav Vahtras, Lars G. M. Pettersson

Journal:

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

Année:

1997

Langue:

english

Fichier:

PDF, 2.65 MB

english, 1997