Search for author: P. Sałek

Found: 64 entries.

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1.

Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic density functional theory study R. Bast, A. Heßelmann, P. Sałek, T. Helgaker and T. Saue Chem. Phys. Chem, 9, 445 (2009)

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2.

Basis Set Dependence of Solute-Solvent Interaction Energy of Benzene in Water: A HF/DFT study L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Comput. Chem. 29(11), 1725-1732 (2008) DOI: 10.1002/jcc.20930

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3.

Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations W. Skomorowski, M. Pecul, P. Sałek and T. Helgaker J. Chem. Phys. 127, 085102 (2008)

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4.

Hartree-Fock calculations with linearly scaling memory usage E. Rudberg, E.H. Rubensson and P. Sałek J. Chem. Phys. 128, 184106 (2008) DOI: 10.1063/1.2918357

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5.

Rotations of occupied invariant subspaces in self-consistent field calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Math. Phys. 49, 032103 (2008) DOI: 10.1063/1.2884588

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6.

Truncation of small matrix elements based on the Euclidean norm for blocked data structures E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., Volume 30 Issue 6, Pages 974 - 977 (2008) DOI: 10.1002/jcc.21120

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7.

Variational and robust density fitting of four-center two-electron integrals in local metrics S. Reine, E. Tellgren, A. Krapp, T. Kjaergaard, T. Helgaker, B. Jansik, S. Høst and P. Sałek J. Chem. Phys. 129, 104101 (2008)

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8.

X-ray Absorption and Resonant Auger spectroscopy of O2 in the vicinity of the O1s → σ* resonance: Experiment and Theory R. Feifel, Y. Velkov, V. Carravetta, C. Angeli, R. Cimiraglia, P. Sałek, F. Gel’mukhanov, S. L. Sorensen, M. N. Piancastelli, A. De Fanis, K. Okada, M. Kitajima, T. Tanaka, H. Tanaka and K. Ueda J. Chem. Phys. \bf 128, 064304 (2008) DOI: 10.1063/1.2831920

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9.

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations E.H. Rubensson, E. Rudberg and P. Sałek J. Comput. Chem., 28, 2531 (2007) DOI: 10.1002/jcc.20691

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10.

A linear-scaling implementation of molecular electronic self-consistent field theory. P. Sałek, S. Høst, L. Thøgersen, P. Jørgensen, P. Manninen, J. Olsen, B. Jansik, S. Reine, F. Pawlowski, T. Helgaker and S. Coriani. J. Chem. Phys 126, 114110 (2007)

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11.

A linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory S. Coriani, S. Høst, B. Jansik, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker and P. Sałek. J. Chem. Phys. 126, 154108 (2007)

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12.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution L. Bondesson, E. Rudberg, Y. Luo and P. Sałek J. Phys. Chem. B, 111 (34), 10320 -10328, 2007

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13.

A self-contained and portable density functional theory library for use in ab-initio quantum chemistry programs P. Sałek and A. Heßelmann J Comp. Chem, 28, 2569 (2007)

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14.

Elastic peak of K shell excited HCl molecule: comparison HCl-DCl: experiment and theory M. Simon, L. Journel, R. Guillemin, W. C. Stolte, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, S. Carniato, R. Taïeb, A. C. Hudson and D. W. Lindle J. Electron Spectrosc. Relat. Phenom., \bf 155, 91 (2007)

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15.

Non-local exchange interaction removes half-metallicity in graphene nanoribbons E. Rudberg, P. Sałek and Y. Luo Nano Letters, 8, 2211 (2007)

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16.

Sparse Matrix Algebra for Quantum Modeling of Large Systems E.H. Rubensson, E. Rudberg and P. Sałek Lecture Notes in Computer Science, 4699, 90-99 (2007) DOI: 10.1007/978-3-540-75755-9_11 Attached: para06-art.pdf

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17.

Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals M. J. G. Peach, E. I. Tellgren, P. Sałek, T. Helgaker and D. J. Tozer J Phys Chem B, 111, 11930 (2007)

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18.

Ultrafast nuclear motion in Cl 1s core-excited HCl and DCl probed by resonant inelastic X-ray scattering: Experiment and theory L. Journel, R. Guillemin, W.C. Stolte, S. Carniato, R. Taieb, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, A. Hudson, D.W. Lindle and M. Simon J. Electron. Spectrosc. Relat. Phenom., \bf 156 XLIV-XLIV (2007).

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19.

Assessment of a Coulomb-attenuated exchange-correlation energy functional M. J. G. Peach, T. Helgaker, P. Sałek, T. W Keal, O. B. Lutnæs, D. J. Tozer and N. C Handy PCCP 2006, 8(5), 558 - 562 DOI: 10.1039/b511865d Attached: 38-camb3lyp-investigation.pdf

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20.

Benchmarking Two-Photon Absorption With CC3 Quadratic Response Theory, and Comparison With Density Functional Response Theory M. J. Paterson, O. Christiansen, F. Pawlowski, P. Jørgensen, C. Hättig, T. Helgaker and P. Sałek. J. Chem. Phys, 124, 054322 (2006)

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21.

Choice of exchange-correlation functional for computing NMR indirect spin­-spin coupling constants. T. W. Keal, T. Helgaker, P. Sałek and D. J. Tozer Chem. Phys. Lett. 425, 163-166 (2006)

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22.

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution L. Ferrighi, L. Frediani, C. Cappelli, P. Sałek, H. Ågren, T. Helgaker and K. Ruud Chem. Phys. Lett. 425(4-6), 267-272 (2006).

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23.

Efficient implementation of the fast multipole method E. Rudberg and P. Sałek J. Chem. Phys. 125, 084106 (2006)

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24.

Femtosecond nuclear motion of HCl probed by resonant x-ray Raman scattering in the Cl 1s region. M. Simon, L. Journel, R. Guillemin, W. C. Stolte, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, S. Carniato, R. Taib, A. C. Hudson and D. W. Lindle Phys. Rev. A 73, 020706(R) (2006)

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25.

Heisenberg exchange in dinuclear manganese complexes: A density functional theory study E. Rudberg, P. Sałek, Z. Rinkevicius and H. Ågren J. Chem. Theory and Comput. 2(4), 981-989 (2006)

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26.

Quantum-classical modeling of nonlinear pulse propagation in a dissolved two-photon active chromophore A. Baev, P. Sałek, F. Gel'mukhanov and H. Ågren J. Phys. Chem. B, 110, 5379 (2006).

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27.

Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories. S. Høst, J. Olsen, B. Jansik, P. Jørgensen, S. Reine, T. Helgaker, P. Sałek and S. Coriani Lecture Series on Computer and Computational Sciences, Vol 1. 2006. Attached: mau3.pdf

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28.

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities P. Sałek, T. Helgaker, O. Vahtras, H. Ågren, D. Jonsson and J. Gauss Mol. Phys. 103 (2-3) 439-450 (2005)

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29.

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory E. Rudberg, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 123, 184108 (2005)

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30.

Cubic response functions in time-dependent density functional theory B. Jansik, P. Sałek, D. Jonsson, O. Vahtras and H. Ågren J. Chem. Phys. 122, 054107 (2005)

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31.

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase A. Rizzo, C. Cappelli, B. Jansik, D. Jonsson, P. Sałek, S. Coriani, D. J. D. Wilson, T. Helgaker and H. Ågren J. Chem. Phys, 122, 234314 (2005)

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32.

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole moment polarizability of Hg, AuH and PtH. P. Sałek, T. Helgaker and T. Saue Chem. Phys., 311(1) 187-201 (2005)

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33.

Quantum chemical studies of three-photon absorption of some stilbenoid chromophores. P. Sałek, H. Ågren, A. Baev and P. N. Prasad. J. Phys. Chem A 109, 11037, (2005)

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34.

Systematic Sparse Matrix Error Control for Linear Scaling Electronic Structure Calculations E.H. Rubensson and P. Sałek J. Comp. Chem. 26, 1628-1637 (2005) DOI: 10.1002/jcc.20315

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35.

The trust-region self-consistent field method in Kohn-­Sham density-functional theory L. Thøgersen, J. Olsen, A. Köhn, P. Jørgensen, P. Sałek and T. Helgaker J. Chem. Phys. 123, 074103 (2005)

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36.

An ab initio electron correlated study of five different linear birefringences --- Kerr, Cotton---Mouton, Buckingham, Jones and Magneto-electric --- in gaseous benzene and hexafluorobenzene A. Rizzo, C. Cappelli, S. Coriani, B. Jansik, D. Jonsson, P. Sałek and H. Ågren J. Chem. Phys. 121, 8814 (2004).

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37.

Calculations of static and dynamic polarizabilities of excited states by means of density functional theory B. Jansik, D. Jonsson, P. Sałek and H. Ågren J. Chem. Phys. 121, 7595 (2004)

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38.

Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems M. Watson, P. Sałek, P. Macak and T. Helgaker J. Chem. Phys., 121, 2915 (2004)

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39.

Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory B. Minaev, I. Tunell, P. Sałek, O. Loboda, O. Vahtras and H. Ågren Mol. Phys. \bf 102, 1391 (2004)

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40.

The calculation of indirect nuclear spin--spin coupling constants in large molecules. M. A. Watson, P. Sałek, P. Macak, M. Jaszu\'nski and T. Helgaker Chemistry - A European Journal, 10, 4627 (2004)

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41.

The trust-region self-consistent field method: Towards a black-box optimization in Hartree--Fock and Kohn--Sham theories. L. Thøgersen, J. Olsen, D. Yeager, P. Jørgensen and P. Sałek and T. Helgaker J. of Chem. Phys. 121, 16 (2004)

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42.

Calculations of two-photon absorption cross sections by means of density functional theory P. Sałek, O. Vahtras, J.-D. Guo, Y. Luo, T. Helgaker and H. Ågren Chem. Phys. Lett., 374 (2003) 446.

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43.

Density functional theory of nonlinear triplet response properties with applications to phosphorescence I. Tunell, Z. Rinkevicius, O. Vahtras, P. Sałek, T. Helgaker and H. Ågren J. Chem. Phys. 119, 11024 (2003)

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44.

Dynamical properties of X-ray Raman Scattering P. Sałek, A. Baev, F. Gel'mukhanov and H. Ågren Phys. Chem. Chem. Phys., 5, 1-11 (2003) Attached: rxs_pccp.pdf

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45.

Picturing molecular femtosecond processes through an ultrafast controllable X-ray shutter A. Baev, P. Sałek, F. Kh. Gel'mukhanov, H. Ågren, A. Naves de Brito, O. Böneholm and S. Svensson. Chem. Phys. 289, 51-56 (2003)

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46.

Restricted density functional linear response theory calculations of electronic g-tensors Z. Rinkevicius, L. Telyatnyk, P. Sałek, O. Vahtras and H. Ågren J. Chem. Phys., \bf 119, 10489 (2003)

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47.

Restricted density functional theory of linear time-dependent properties in open-shell molecules Z. Rinkevicius, I. Tunell, P. Sałek, O. Vahtras and H.Ågren J. Chem. Phys. 119, 34 (2003)

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48.

Sternheimer shieldings and EFG polarizabilities: a Density Functional Theory study A. Rizzo, K. Ruud, T. Helgaker, P. Sałek, H. Ågren and O.Vahtras Chem. Phys. Lett. 372, 377 (2003)

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49.

Density-functional theory of linear and nonlinear time-dependent molecular properties P. Sałek, O. Vahtras, T. Helgaker and H. Ågren J. Chem. Phys. 117, 9630 (2002).

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50.

Doppler interference in dissociative resonant photoemission A. Baev, F. Gel'mukhanov, P. Sałek, H. Ågren, K. Ueda, A. de Fanis, K. Okada and S. Sorensen Phys. Rev. A 66, 022509 (2002)

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51.

Dynamical suppression of atomic peaks in resonant dissociative photoemission. P. Sałek, V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, B. Schimmelpfennig, M. -N. Piancastelli, S. L. Sorensen, R. Feifel, I. Hjelte, M. Bässler, S. Svensson O. Björneholm and A. Naves de Brito Chem. Phys. Letters, 343, 332 (2001).

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52.

Theory and first principle calculations of dissociative resonant photoionization. The evolution of atomic peaks and holes P. Sałek, V. Carravetta, F. Gel'mukhanov and H. Ågren J. Chem. Phys. 116 (2), 629-645 (2001)

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53.

Vibrationally resolved core photoelectron spectroscopy as an \infty-slit interferometry F. Gel'mukhanov, P. Sałek and H. Ågren Phys. Rev. A, 64, 012504 (2001).

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54.

Bond-distance-dependent decay probability of the N 1s-π* core-excited state in N2. M. N. Piancastelli, R. F. Fink, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson, P. Sałek, F. Kh. Gel'mukhanov and H. Ågren J. Phys. B, 33, 1819-1826 (2000). Attached: piancastelli-n2.pdf

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55.

Doppler effect for bound nuclear motion and its manifestation in resonant photoemission of oriented systems P. Sałek, F. Gel'mukhanov, T. Privalov and H. Ågren Chem. Phys. Lett., 328, 425 (2000).

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56.

Observation of a continuum-continuum interference hole in ultrafast dissociating core-excited molecules R. Feifel, F. Burmeister, P. Sałek, M. N. Piancastelli, M. Bäßler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Naves de Brito, F. Kh. Gel'mukhanov, H. Ågren and S. Svensson Phys. Rev. Letters, 85, 3133 (2000).

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57.

Resonant X-ray Raman scattering involving avoided crossings in the final state potential energy curves. P. Sałek, R.F. Fink, F. Gel'mukhanov, M.N. Piancastelli, R. Feifel, M. Bäßler, S. L. Sörensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson and H. Ågren Phys. Rev. A, \bf 62, 062506 (2000)

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58.

X-ray Raman scattering under pulsed excitation F. Gel'mukhanov, P. Sałek, A. Shalagin and H. Ågren J. Chem. Phys. 112, 5593 (2000) Attached: pulse.pdf

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59.

Competition between decay and dissociation of core-excited carbonyl sulfide studied by x-ray scattering M. Magnusson, J. Guo, C. Såthe, J.-E. Rubensson, J. Nordgren, P. Glans, L. Yang, P. Sałek and H. Ågren Phys. Rev. A \bf 59 No. 6, 4281-4287 (1999) Attached: ocs4.pdf

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60.

Duration of x-ray Raman scattering F. Gel'mukhanov, P. Sałek, T. Privalov and H. Ågren Phys. Rev. A \bf 59 No. 1, 380-389 (1999) Attached: duration.pdf

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61.

Dynamics of Inner Shell Resonant Raman Scattering H. Ågren, F. Gel'mukhanov and P. Sałek J.of the Jap. Society for Synchrotron Radiation Research,\bf 12, No 4,257-267 (1999) Attached: japan.ps

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62.

Generalized Frank-Condon principle for resonant photoemission P. Sałek, F. Gel'mukhanov, H. Ågren, O. Björneholm and S. Svensson Phys. Rev A \bf 60 No. 4 2786-2791 (1999) Attached: GFCFactors.pdf

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63.

Wave packet dynamics of resonant x-ray Raman scattering: excitation near the Cl LII,III edge of HCl P. Sałek, F. Gel'mukhanov and H. Ågren Phys. Rev. A \bf 59 No. 2, 1147-1159 (1999) Attached: pawel4.ps

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64.

Doppler effects in x-ray Raman scattering F. Gel'mukhanov, H. Ågren and P. Sałek Phys.Rev. A 57, No 4, 2511-2526 (1998)

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