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.

Coherent random fiber laser based on nanoparticles scattering in the extremely weakly scattering regime Z. Hu, Q. Zhang, B. Miao, Q. Fu, G. Zou, Y. Chen, Y. Luo, D. Zhang, P. Wang, H. Ming and Q. Zhang , Phys. Rev. Lett. 109 (2012) 253901

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2.

Plasmon resonances in linear noble-metal chains B. Gao, K. Ruud and Y. Luo , J. Chem. Phys., 137 (2012) 194307

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3.

Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine K. J. de Almeida, T. C. Ramalho, M. C. Alves and O. Vahtras Int. J. Quant. Chem., 112, 2571, 2012 DOI: 10.1002/qua.23273

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4.

Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional I. Y. Zhang, J. M. Wu, Y. Luo and X. Xu , J. Comput. Chem., 32 (2011) 1824.

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5.

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope G. J. Tian, J. –C. Liu and Y. Luo Phys. Rev. Lett., 106 (2011) 177401

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6.

Differences in two-photon and one-photon absorption profiles induced by vibronic coupling: The case of dioxaborine heterocyclic dye, N. Lin, Y. Luo, K. Ruud, X. Zhao, F. Santoro and A. Rizzo , ChemPhysChem 12 (2011) 3392

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7.

Tuning chemical enhancement of SERS by controlling the chemical reduction of graphene oxide nanosheets X.X. Yu, H.B. Cai, W.H. Zhang, X.J. Li, N. Pan, Y. Luo, X.P. Wang and J.G. Hou， ACS Nano, 5 (2011) 952

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8.

Dynamic optical response of an excitonic quantum dot studied by solving the self-consistent Maxwell-Schrödinger equations nonperturbatively S. Hellström and Y. Fu Phys. Rev. B. 82, 245305 (2010) DOI: 10.1103/PhysRevB.82.245305

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9.

Spin-flip time dependent density functional theory applied to excited states with single, double or mixed electron excitation character Z. Rinkevicius, O. Vahtras and H. Ågren J. Chem. Phys. 133, pp. 114104 (2010)

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10.

Classification of Raman active modes of platinum(II) acetylides: A combined experimental and theoretical study Abdelsalam Mohammed, Boris Minaev, Hans Ågren, Mikael Lindgren and Patrick Norman Chem. Phys. Lett. 481, 209 (2009) DOI: 10.1016/j.cplett.2009.09.068 Attached: .pdf

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11.

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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12.

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone N. Lin, F. Santoro, A. Rizzo, Y. Luo, X. Zhao and V. Barone J. Phys. Chem. A 113 (2009) 4198

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13.

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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14.

Excited States and Two-Photon Absorption of Some Novel Thiophenyl Pt(II)-Ethynyl Derivatives E. Glimsdal, M. Carlsson, B. Eliasson, B. Minaev and M. Lindgren J. Phys. Chem. A 2007, 111, 244-250 Attached: Glimsdal07.pdf

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15.

Application of density functional theory for studies of excited states and phosphorescence of platinum(II)acetylides B. Minaev, E. Jansson and Mikael Lindgren J. Chem. Phys., \bf 125, 094306 (2006)

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16.

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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17.

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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18.

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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19.

Evaluation of low-scaling methods for calculation of phosphorescence parameters E. Jansson, P. Norman, B. Minaev and H. Ågren J. Chem. Phys. 124 (11), 114106 (2006)

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20.

Kohn-Sham time-dependent density functional theory with applications to linear and nonlinear properties D. Jonsson, O. Vahtras, B. Jansik, Z. Rinkevicius, P. Salek and H. Å gren Chapter in the book: "Non-linear optical responses of molecules, solids and liquids: Methods and applications'',M. Papadopoulos, editor, Kluvert, (2005). (2006)

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21.

Study of singlet-triplet transitions in the ozone molecule using the multiconfigurational self-consistent field theory B.F. Minaev and E.M. Khomenko High Energy Chemistry, 40, 230-233 (2006)

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22.

Theoretical study of phosphorescence in dye doped light emitting diodes B. Minaev, E. Jansson, H. Ågren and S. Schrader J. Chem. Phys., \bf 125, 234704 (2006)

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23.

Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method B.F. Minaev and E.M. Khomenko Journal of Applied Spectroscopy, 72, 781-785 (2005)

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24.

Intensity of Singlet–Triplet Transitions in C60 Fullerene Calculated on the Basis of the Time-Dependent Density Functional Theory and Taking into Account the Quadratic Response B. F. Minaev Optics and Spectroscopy, Vol. 98, No. 3, 2005, pp. 336–340. Attached: C60.pdf

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25.

Response theory calculations of two-photon circular dichroism B. Jansik, A. Rizzo and H. Ågren Chem. Phys. Lett., 414, 461 (2005)

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26.

1– 1+ Electronic–Rotational Coupling and c1Σu¯–b1Σg+ Transition Probability in the Oxygen Molecule B. F. Minaev and L. B. Yashchuk High Energy Chemistry, Vol. 38, No. 4, 2004, pp. 209–214. Attached: c-bYasuk.pdf

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27.

First principles quantum modeling of optical power limiting materials P. Norman and H. Ågren J. Comp. Theor. Nanoscience 1, 343 (2004).

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28.

Theoretical study of the external heavy atom effect on phosphorescence of free-base porphin molecule Boris Minaev Spectrochimica Acta Part A 60 (2004) 3213–3224 Attached: EHA_porphin.pdf

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29.

Ab initio calculation of the three-body C2 + H + H dissociative channel of acetylene. A.M. Derkatch, B.F. Minaev and M. Larsson Abstr. Pap. Am. Chem. S 222: U220, Part 2, 2001

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30.

Dissociative Recombination of HCNH+, Absolute Cross Sections and Branching Ratios J. Semaniak, B.F. Minaev, S. Derkach and M. Larsson Astrophys. J. Suppl. Ser., 135: 275-283, 2001

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31.

MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum Boris F. Minaev and Valentina A. Minaeva Phys. Chem. Chem. Phys., 2001, 3, 720-729 Attached: response_O2_Minaeva_VA.pdf

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32.

The role of one-center spin-orbit coupling in organic chemical reactions B. Minaev and H. Ågren EPA News Letters, 65 (1999) 5-37 Attached: EPA_NewsLett.pdf

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33.

Calculations of electric field induced second harmonic generation circular dichroism D. Jonsson, Y. Luo, K. Ruud, P. Norman and H. Ågren Chem. Phys. Lett. 288, 371 (1998)

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34.

Excited state polarizabilities in solution obtained by cubic response theory:Calculations on \it para-, \it ortho-, and \it meta-nitroaniline D. Jonsson, P. Norman, H. Ågren, Y. Luo, K.O. Sylvester-Hvid and K.V. Mikkelsen J. Chem. Phys. \bf 109, 6351 (1998)

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35.

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules K, Ruud, D. Jonsson, P. Norman, H. Ågren, T. Saue, H.J.Aa. Jensen, P. Dahle and T. Helgaker J. Chem. Phys. 108, 7973 (1998)

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36.

Some recent developments of high order response theory Y. Luo, D. Jonsson, P. Norman, K. Ruud, O. Vahtras, B. Minaev, H. Ågren, A. Rizzo and K.V. Mikkelsen Int. J. Quant. Chem. \bf 70, 219 (1998)

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37.

Excited state properties through cubic response theory; polarizabilities of benzene and naphthalene P. Norman, D. Jonsson and H. Ågren Chem. Phys. Lett. \bf 268, 337 (1997)

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38.

Single determinant calculations of excited state polarizabilities D. Jonsson, P. Norman and H. Ågren Chem. Phys. \bf 224, 201 (1997)

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39.

Cubic response functions in the MCSCF approximation Jonsson, P. Norman and H. Ågren J. Chem. Phys., \bf 105, 6401 (1996)

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40.

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizabilities of polyacenes P. Norman, D. Jonsson, H. Ågren, P. Dahle, K. Ruud, T. Helgaker and H. Koch Chem. Phys. Letters \bf 253, 1 (1996)

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41.

Magnetic hyperpolarizabilities in a cubic response formulation D. Jonsson, P. Norman, O. Vahtras and H. Ågren Theor. Chim. Acta, \bf 93, 235 (1996)

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42.

Non-linear electric and magnetic properties obtained from cubic response functions within the random phase approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. \bf 203, 23 (1996)

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43.

Response theory for static and dynamic polarizabilities of excited states D. Jonsson, P. Norman, Y. Luo and H. Ågren J. Chem. Phys. \bf 105, 581 (1996)

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44.

Cubic response functions in the Random Phase Approximation P. Norman, D. Jonsson, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 242, 7 (1995)

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45.

Response theory and calculations of molecular hyperpolarizabilities Y. Luo, H. Ågren, K. Mikkelsen and P. Jørgensen Adv. Quant. Chem. \bf 26, 165 (1995)

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46.

Direct one-index transformations in multi-configuration response calculations O. Vahtras, H. Ågren and H.J. Aa. Jensen J. Comp. Chem. \bf 15, 573 (1994)

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47.

Large scale random phase calculations for direct self-consistent field wave functions H. Koch, H. Ågren, T. Helgaker, P. Jørgensen and H.J. Aa. Jensen Chem. Phys. \bf 172, 13 (1993)

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