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1

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

Year:

2008

Language:

english

File:

PDF, 240 KB

english, 2008

2

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

Year:

2012

Language:

english

File:

PDF, 2.74 MB

english, 2012

3

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

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

4

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

Year:

1995

Language:

english

File:

PDF, 355 KB

english, 1995

5

Local decomposition of imaginary polarizabilities and dispersion coefficients

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

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.02 MB

english, 2017

6

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

Year:

2020

File:

PDF, 3.92 MB

2020

7

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

Year:

1999

Language:

english

File:

PDF, 241 KB

english, 1999

8

Direct one-index transformations in multiconfiguration response calculations

Olav Vahtras, Hans Årgren, Hans Jørgen AA. Jensen

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 554 KB

english, 1994

9

Frequency-dependent polarizabilities and second hyperpolarizabilities of N2

Yi Luo, Olav Vahtras, Hans Ågren, Poul Jørgensen

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 672 KB

english, 1993

10

The hyperpolarizability dispersion of para-nitroaniline

Yi Luo, Hans Ågren, Olav Vahtras, Paul Jørgensen

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 453 KB

english, 1993

11

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

Year:

1993

Language:

english

File:

PDF, 649 KB

english, 1993

12

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

Year:

1994

Language:

english

File:

PDF, 588 KB

english, 1994

13

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

Year:

1994

Language:

english

File:

PDF, 728 KB

english, 1994

14

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

Year:

1995

Language:

english

File:

PDF, 558 KB

english, 1995

15

Cubic response functions in the random phase approximation

Patrick Norman, Dan Jonsson, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 510 KB

english, 1995

16

Radiative lifetimes of triplet spin sublevels of the azabenzenes

Hans Ågren, Olav Vahtras, Sören Knuts, Poul Jørgensen

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.30 MB

english, 1994

17

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

Hans Ågren, Olav Vahtras, Vincenzo Carravetta

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 855 KB

english, 1995

18

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

Year:

1996

Language:

english

File:

PDF, 1.02 MB

english, 1996

19

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

Year:

1996

Language:

english

File:

PDF, 879 KB

english, 1996

20

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

Year:

1995

Language:

english

File:

PDF, 316 KB

english, 1995

21

Core electron chemical shifts of hydrogen-bonded structures

Guangde Tu, Yaoquan Tu, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 303 KB

english, 2009

22

MCSCF and DFT calculations of EPR parameters of sulfur centered radicals

Maria Engström, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 111 KB

english, 2000

23

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

Olav Vahtras, Maria Engström, Bernd Schimmelpfennig

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

24

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

Year:

2003

Language:

english

File:

PDF, 182 KB

english, 2003

25

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

Year:

2003

Language:

english

File:

PDF, 183 KB

english, 2003

26

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

Year:

1997

Language:

english

File:

PDF, 602 KB

english, 1997

27

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

Olav Vahtras, Boris Minaev, Hans Ågren

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 110 KB

english, 1997

28

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

Year:

1998

Language:

english

File:

PDF, 99 KB

english, 1998

29

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

Year:

1997

Language:

english

File:

PDF, 843 KB

english, 1997

30

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

Year:

1998

Language:

english

File:

PDF, 150 KB

english, 1998

31

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

Maria Engström, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 170 KB

english, 1999

32

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

Year:

1998

Language:

english

File:

PDF, 491 KB

english, 1998

33

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

Year:

2002

Language:

english

File:

PDF, 175 KB

english, 2002

34

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

Year:

1992

Language:

english

File:

PDF, 172 KB

english, 1992

35

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

Year:

1995

Language:

english

File:

PDF, 1014 KB

english, 1995

36

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)

Year:

1993

Language:

english

File:

PDF, 592 KB

english, 1993

37

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)

Year:

2004

Language:

english

File:

PDF, 305 KB

english, 2004

38

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)

Year:

1997

Language:

english

File:

PDF, 2.65 MB

english, 1997

39

The vibronically induced phosphorescence in benzene

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

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 959 KB

english, 1993

40

Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections

Zilvinas Rinkevicius, Olav Vahtras, Hans Ågren

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 290 KB

english, 2009

41

Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label

Maria Engström, Rikard Owenius, Olav Vahtras

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 97 KB

english, 2001

42

Theoretical study of X-ray circular dichroism of amino acids

Oleksandr Plashkevych, Vincenzo Carravetta, Olav Vahtras, Hans Ågren

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 409 KB

english, 1998

43

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

Rinkevicius, Zilvinas, Vahtras, Olav, Ågren, Hans

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 409 KB

english, 2010

44

Multiconfiguration response theory calculations of singlet and triplet spectra of the azabenzenes

Sören Knuts, Olav Vahtras, Hans Ågren

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.55 MB

english, 1993

45

Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory

Vahtras, Olav, Ågren, Hans, Jo̸rgensen, Poul, Jo̸rgen Aa. Jensen, Hans, Padkjær, So̸ren B., Helgaker, Trygve

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 662 KB

english, 1992

46

Cluster modelling of core electron photoabsorption of CO adsorbed on Cu(100)

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

Journal:

Surface Science

Year:

1996

Language:

english

File:

PDF, 875 KB

english, 1996

47

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: COCu(100)

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

Journal:

Surface Science

Year:

1996

Language:

english

File:

PDF, 1.15 MB

english, 1996

48

Density-functional theory of linear and nonlinear time-dependent molecular properties

Sałek, Paweł, Vahtras, Olav, Helgaker, Trygve, Ågren, Hans

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 456 KB

english, 2002

49

Hydrogen Bonding to Tyrosyl Radical Analyzed by Ab Initio g-Tensor Calculations

Engström, Maria, Himo, Fahmi, Gräslund, Astrid, Minaev, Boris, Vahtras, Olav, Agren, Hans

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 80 KB

english, 2000

50

Spectral character of intermediate state in solid-state photoarrangement of α-santonin

Xing Chen, Guangjun Tian, Zilvinas Rinkevicius, Olav Vahtras, Zexing Cao, Hans Ågren, Yi Luo

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 669 KB

english, 2012