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- Kestutis Aidas, Celestino Angeli, +81 authors Hans Ågren
- 2014

Kestutis Aidas,1 Celestino Angeli,2 Keld L. Bak,3 Vebjørn Bakken,4 Radovan Bast,5 Linus Boman,6 Ove Christiansen,7 Renzo Cimiraglia,2 Sonia Coriani,8 Pål Dahle,9 Erik K. Dalskov,10 Ulf Ekström,11 Thomas Enevoldsen,12 Janus J. Eriksen,7 Patrick Ettenhuber,7 Berta Fernández,13 Lara Ferrighi,14 Heike Fliegl,11 Luca Frediani,14 Kasper Hald,15 Asger Halkier,16… (More)

- Pawel Sałek, Hans Agren, Alexander Baev, Paras N Prasad
- The journal of physical chemistry. A
- 2005

Three-photon absorption of a series of donor-acceptor trans-stilbene derivatives is studied by means of density functional theory applied to the third-order response function and its residues. The results obtained by using different functionals are compared with experimental data for similar systems obtained from the literature. With a Coulomb attenuated,… (More)

- Simen Reine, Andreas Krapp, +4 authors Pawel Sałek
- The Journal of chemical physics
- 2010

An efficient, linear-scaling implementation of Kohn-Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency… (More)

- R Feifel, F Burmeister, +11 authors S Svensson
- Physical review letters
- 2000

The femtosecond dissociation of HCl after core excitation has been studied through the resonant Auger decay. The spectra contain contributions from decay occurring at both "molecular" and "atomic" internuclear distances. We have observed a new interference mechanism in these spectra: An atomic spectral line develops into a negative spectral contribution, a… (More)

- Branislav Jansik, Dan Jonsson, Pawel Sałek, Hans Agren
- The Journal of chemical physics
- 2004

We present density functional theory and calculations for excited state second order, static or dynamic, properties. The excited state properties are identified from a double residue of a cubic response function. The performance of various functionals, including the generalized gradient approximation and fractional exact Hartree-Fock exchange, is compared… (More)

- Marc Simon, Loic Journel, +14 authors D. W. Lindle
- 2017

We report on an experimental and theoretical investigation of x-ray absorption and resonant Auger electron spectra of gas phase O(2) recorded in the vicinity of the O 1s-->sigma(*) excitation region. Our investigation shows that core excitation takes place in a region with multiple crossings of potential energy curves of the excited states. We find a… (More)

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