List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

List of publications

The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1.

Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections Z. Rinkevicius, O. Vahtras and H. Ågren Journal of Molecular Structure: THEOCHEM, vol. 914, pp. 50-59 (2009) DOI: 10.1016/j.theochem.2009.05.032

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2.

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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3.

Theoretical study of the external heavy atom effect on the phosphorescence of free-base porphin molecule B. Minaev Spectrochimica Acta, Part A, 60 (2004) 3213-3224

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4.

Relativistic effects on linear and nonlinear polarizabilities studied by Effective-Core Potential, Douglas--Kroll, and Dirac--Hartree--Fock response theory P. Norman, B. Schimmelpfennig, Kenneth Ruud, H. Jørgen Aa. Jensen and H. Ågren J. Chem. Phys. 116, 6914 (2002).

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5.

Ab initio calculation of the ground and excited states of the BrO- molecule B.F. Minaev, E.M. Homenko and E.L.Bilan Russian J. Mol. Structure, 42, 490, 2001

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6.

Inclusion of spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties M. Ilia\vs, V. Kellö, L. Visscher and B. Schimmelpfennig J. Chem. Phys. 115(2001) 9667

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7.

Spectroscopy and MRCI calculations on CrF and CrCl R. Koivisto, O. Launila, B. Schimmelpfennig, B. Simard and U. Wahlgren Journal of Chemical Physics, 114, 8855-8866, 2001

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8.

Spin-orbit coupling within a two-component densitiy functional theory approach: theory, implementation and first applications L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren and A. Willetts Chem.Phys.Lett., 344, 207-212 (2001)

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9.

The Gas Phase Structures of Tungsten Chlorides: Density Functional Theory Calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6 B. Schimmelpfennig, U. Wahlgren, O. Gropen and A. Haaland J.Chem.Soc., Dalton Trans., 2001, 1616 -1620

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10.

The Mechanism for Water Exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2+ as Studied by Quatum Chemical Methods V. Vallet, U. Wahlgren, B. Schimmelpfennig, Z. Szabo and I. Grenthe JACS 123(48), 11999-12008, 2001

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11.

Ab initio study of the PtC molecule. A new assignment of the red bands. B. F. Minaev Phys. Chem. Chem. Phys., 2, 2851-2856, 2000

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12.

Ground and excited states of PtCH2+: assessment of the no-pair Douglas-Kroll ab initio model potential method Rakowitz F, Marian CM and Schimmelpfennig B Phys.Chem.Chem.Phys. 2000,2,2481-2488

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13.

High-Resolution Spectroscopy of the A-X Band System of MoN N. Andersson and B. Minaev Physica Scripta., 62, 417-424, 2000

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14.

Spin-orbit coupling constants from coupled-cluster response theory Christiansen O, Gauss J and Schimmelpfennig B Phys. Chem. Chem. Phys. 2, 965-971(2000)

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15.

Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian K. Ruud, B. Schimmelpfennig and H. Ågren CHEM PHYS LETT 310: (1-2) 215-221 AUG 27 (1999)

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16.

Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations. C.-M. Liegener and H. Ågren Theor. Chim. Acta 89, 335 (1995)

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