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.

Single-Molecule X-Ray Interferometry: Controlling Coupled Electron-Nuclear Quantum Dynamics and Imaging Molecular Potentials by Ultrahigh-Resolution Resonant Photoemission and Ab Initio Calculations V. Kimberg, A. Lindblad, J. Söderström, O. Travnikova, C. Nicolas, Y. P. Sun, F. Gel’mukhanov, N. Kosugi and C. Miron Physical Review X, vol.3, 011017 (2013) DOI: 10.1103/PhysRevX.3.011017

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2.

Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states J. Qi, W. Hua and B. Gao , Chem. Phys. Lett., 539-540 (2012) 222-228 DOI: 10.1016/j.cplett.2012.05.015

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3.

Relativistic contributions to single and double core electron ionization energies of noble gases J. Niskanen, P. Norman, H. Aksela and H. Ågren J. Chem. Phys. 135, 054310 (2011) DOI: 10.1063/1.3621833

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4.

Auger effect in the presence of strong x-ray pulses J.-C. Liu, Y.-P. Sun, C.-K. Wang, H. Ågren and F. Gel’mukhanov Phys Rev A 81, 043412 (2010) DOI: 10.1103/PhysRevA.81.043412

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5.

Circularly Polarized X Rays: Another Probe of Ultrafast Molecular Decay Dynamics O. Travnikova, J.-C. Liu, A. Lindblad, C. Nicolas, J. Söderström, V. Kimberg, F. Gel'mukhanov and C. Miron Phys. Rev. Lett. 105, 233001 (2010) DOI: 10.1103/PhysRevLett.105.233001

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6.

Recoil splitting of x-ray-induced optical fluorescence S. Gavrilyuk, Y.-P. Sun, S. Levin, H. Ågren and F. Gel'mukhanov Phys Rev A 81, 035401 (2010) DOI: 10.1103/PhysRevA.81.035401

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7.

Rotational Doppler effect in x-ray photoionization Y.-P. Sun, C.-K. Wang and F. Gel'mukhanov Phys. Rev. A 82, 052506 (2010) DOI: 10.1103/PhysRevA.82.052506

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8.

Two-photon-induced x-ray emission in neon atoms Y.-P. Sun, Z. Rinkevicius, C.-K. Wang, S. Carniato, M. Simon, R. Taïeb and F. Gel'mukhanov Phys. Rev. A 82, 043430 (2010) DOI: 10.1103/PhysRevA.82.043430

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9.

Valence photoionization of LiCl clusters J. Niskanen, S. Urpelainen, S. Aksela, H. Aksela, O. Vahtras, V. Carravetta and H. Agren Phys. Rev. A 81, 043401 (2010)

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10.

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces W.-H. Zhang, B. Gao, J.-L. Yang, Z.Y. Wu, V. Carravetta and Y. Luo J. Chem. Phys. 130 (2009) 054705

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11.

High resolution X-ray photoelectron spectroscopy on nitrogen molecules K. Ueda, R. Püttner, N.A. Cherepkov, F. Gel'mukhanov and M. Ehara Eur. Phys. J. Special Topics 169 (2009) 95-107 DOI: 10.1140/epjst/e2009-00978-7

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12.

Oxidation States of Graphene: Insights from Computational Spectroscopy W.-H. Zhang, V. Carravetta, Z.Y. Li, Y. Luo and J.-L. Yang J. Chem. Phys. 131 (2009) 244505.

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13.

Photoelectron-recoil-induced rotational excitation of the B2Σ+u state in N+u T. D. Thomas, E. Kukk, ..., S. Gavrilyuk, F. Gel'mukhanov and ... Phys. Rev. A 79, 022506 (2009) DOI: 10.1103/PhysRevA.79.022506

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14.

A density functional theory study of shake-up satellites in photoemission of carbon fullerenes and nanotubes B. Gao, Z.Y. Wu and Y. Luo J. Chem. Phys. 128 (2008) 234704

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15.

Quantum molecular dynamics study of water on TiO2(110) surface W.-H. Zhang, J.-L. Yang, Y. Luo, S. Monti and V. Carravetta J. Chem. Phys. 129, 064703 (2008)

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16.

Single-photon core-valence double ionization of molecular oxygen E. Andersson, M. Stenrup, J. H. D. Eland, L. Hedin, M. Berglund, L. Karlsson, Å. Larson, H. Ågren, J.-E. Rubensson and R. Feifel Phys. Rev. A 78, 023409 (2008) DOI: 10.1103/PhysRevA.78.023409

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17.

Charge exchange following the Auger electron emission from O-2 G. Prumper, X.J. Liu, T. Lischke, T. Tanaka, M. Hoshino, F. Gel'mukhanov and K. Ueda J. Electron. Spectrosc. Relat. Phenom., \bf 156 LXV-LXVI (2007).

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18.

Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies Guangde Tu, Vincenzo Carravetta, O. Vahtras and H. Ågren J. Chem. Phys. 127, 174110 (2007)

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19.

Young's double-slit experiment using core-level photoemission from N2 G. Prumper, X.J. Liu, T. Lischke, T. Tanaka, H.Tanaka, M. Hoshino, S.K. Semenov, N.A. Cherepkov. V. Kimberg, F. Gel'mukhanov and K. Ueda J. Electron. Spectrosc. Relat. Phenom., \bf 156 LXVI-LXVI (2007).

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20.

Young's double-slit experiment using two-center core-level photoemission X, J, Liu, G. Prumper, F. Gel'mukhanov, N. Cherepkov, H. Tanaka and K. Ueda J. Electron. Spectrosc. Relat. Phenom.,\bf 156 XXXIII-XXXIII (2007).

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21.

Young's double-slit experiment using two-center core-level photoemission: photoelectron scattering effects X.-J. Liu, G. Prümper, F. Gel'mukhanov, N.A. Cherepkov, H. Tanaka and K. Ueda J. Electron Spectrosc. Relat. Phenom., 156-158, 73 (2007)

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22.

A polarization propagator for X-ray spectra U. Ekstrom, P. Norman, V. Carravetta and H. Ågren Phys. Rev. Letters, 97, 143001 (2006).

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23.

Interference modulation in the vibrationally resolved photoionization of the 1 sigma(g) and 1 sigma(u) core levels of the N-2 molecule Semenov SK, Cherepkov NA, Matsumoto M, Hatamoto T, Liu XJ, Prümper G, Tanaka T, Hoashino M, Tanaka H, Gel'mukhanov F and Ueda K J. Phys. B: At.Mol.Opt.Phys. 39, L261-L267 (2006)

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24.

Role of recoil effect in two-center interference in X-ray photoionization K. Ueda, X.-J. Liu, G. Prümper, T. Lischke, T. Tanaka, M. Hoshino, H. Tanaka, I. Minkov, V. Kimberg and F. Gel'mukhanov Chem. Phys. 329, 329-337 (2006)

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25.

Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory B. Gao, J. Zhong, L. Song, Z.Y. Wu, S.S. Xie, H.J. Qian, Y.H. Dong and Y. Luo Rad. Phys. Chem. 75 (2006) 1939

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26.

Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines B. Brena and Y. Luo Rad. Phys. Chem. 75 (2006) 1578.

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27.

Ultraviolet photoelectron spectroscopy of fullerenes C60 and C70: A model study B. Gao, J. Zhong, L. Liu, H.N. Li, Y. Luo, C.R. Wang and Z.Y. Wu High Energy Phys. Nuclear Phys.-Chinese edition, 30 (2006) 368.

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28.

Young's double-slit experiment using core-level photoemission from N-2: revisiting Cohen-Fano's two-centre interference phenomenon Liu XJ, Cherepkov NA, Semenov SK, Kimberg V, Gel'mukhanov F, Prüumper G, Lischke T, Tanaka T, Hoshino M, Tanaka H and Ueda K J. Phys.B: At. Mol. Opt. Phys., 39, 4801-4817 (2006)

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29.

Functional and basis set dependence of K-edge shake-up spectra of molecules B. Brena, S. Carniato and Y. Luo J. Chem. Phys., 122 (2005) 184316

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30.

Equivalent core hole time dependent density functional theory calculations of C1s shake-up states of phthalocyanine B. Brena, Y. Luo, M. Nyberg, S. Carniato, K. Nilsson, Y. Alfredsson, J. Ahlund, N. Mårtensson, H. Siegbahn and C. Puglia Phys. Rev. B, 70, 175214, (2004)

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31.

Interchannel interference in resonant Auger scattering from fixed-in-space molecules as a new technique for structure determination. F. Gel'mukhanov and I. Minkov Phys. Rev. A 70 (2004) 32507

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32.

Molecular ordering in isonicotinic acid on rutile TiO2 (110) investigated with valence band photoemission J. N. O'Shea, J. C. Swarbrick, K. Nilson, C. Puglia, B. Brena, Y. Luo and V. R. Dhanak J. Chem. Phys., 121, 10203, (2004)

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33.

Profile of resonant photoelectron spectra versus the spectral function width and photon frequency detuning R. Feifel, V. Kimberg, A. Baev, F. Gel'mukhanov, H. Ågren, C. Miron, G. ï¿œhrwall, M. N. Piancastelli, S. L. Sorensen, L. Karlsson and S. Svensson Phys. Rev. A 70, 032708 (2004)

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34.

Structure determination through measurments of Doppler-split Auger resonances in fixed-in-space molecules F. Gel'mukhanov, V. Kimberg and H. Ågren Phys. Rev. A, 69, 020501 (2004)

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35.

X-ray Doppler spectroscopy of ultrafast fragmentation F. Gel'mukhanov, V. Kimberg and H.Ågren Chemical Physics, 299, 253 (2004)

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36.

A theoretical study of the Cu 2p and 3s core level XPS spectra of copper phthalocyanine S. Carniato, G. Dufour, Y. Luo and H. Ågren Phys. Rev. B., 66, (2002) 045105

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37.

Role of relaxation and time-dependent formation of x-ray spectra Privalov T.I., Gel'mukhanov F.Kh. and H. Ågren Phys. Rev. B 64, 165115 (2001)

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38.

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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39.

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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40.

Calculation of X-ray emission spectra of molecules and surface adsorbates by means of density functional theory L. Triguero, L.G.M. Pettersson and H. Ågren J.Phys.Chem.\bf 105, 10599 (1999)

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41.

Core ionization energies of carbon-nitrogen molecules and solids. A. Snis, S.F. Matar, O. Plashkevych, L. Yang and H. Ågren. J. Chem. Phys., 111 (1999) 9678 Attached: JCP09678.pdf

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42.

Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts. L. Triguero, O. Plashkevych, H. Ågren and L.G.M. Pettersson. J. Electron Spectrosc. Rel. Phen., 104 (1999) 195 Attached: dft_xps1999.pdf

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43.

Benzene adsorbed on Cu(100): Theoretical X-ray absorption, emission and shake calculations L.G.M. Pettersson, H. Ågren, Y. Luo and L.Triguero Surf.Sci. \bf 408, 1 (1998)

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44.

Ab initio static exchange calculations of shake-up spectra of molecules and surface adsorbates V. Carravetta, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson J. Phys. IV (C2), 7, 519 (1997).

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45.

Can substituted benzenes be used as building blocks in core electron shake-up spectra ? L. Yang and H. Ågren Chem. Phys. 222, 139 (1997).

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46.

Core electron shake-up spectra of polyenes. A theoretical study on size and site dependences and excitonic character Li Yang and H. Ågren Phys. Rev. B 54, 13649 (1996)

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47.

Orbital interpretations of carbonyl shake-up spectra Li Yang and H. Ågren THEOCHEM, 388, 221 (1996).

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48.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: CO/Cu(100) V. Carravetta, L.G.M. Pettersson, O. Vahtras and H. Ågren Surface Science \bf 369, 146 (1996)

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49.

Static exchange and cluster modelling of core electron shake-up spectra of surface adsorbates: CO/Cu(100) H. Ågren, Vincenzo Carravetta, L. G.M. Pettersson and O. Vahtras Phys. rev. B, 53, 16074 (1996).

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50.

Theory of x-ray emission of conjugated molecules F. Gel'mukhanov, Li Yang and H. Ågren J.Chem.Phys. \bf 105, 5224-5232 (1996)

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51.

Core electron chemical shifts in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Chem.Phys. \bf 103, No 13, 5848-5859 (1995)

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52.

\it Ab initio MCSCF and local-density-functional studies of vibrational structures of core level photoelectron spectra of SiH4 and GeH4. Z.S. Liu, G.M. Bancroft, J.S. Tse and H. Ågren. Phys. Rev. A 51, 439 (1995)

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53.

Resonant and non-resonant X-ray scattering from C70 J. Guo, P. Skytt, N. Wassdahl, J. Nordgren, Y. Luo, O. Vahtras and H. Ågren Chem. Phys. Lett. \bf 235, 152 (1995)

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54.

Size dependency of soft X-ray emission spectra. Calculations of finite polyenes and polyacetylene. Y. Luo, C.-M. Liegener and H. Ågren. Chem. Phys. Lett. 233, 123 (1995)

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55.

Auger spectra of linear alkynes and alkenes. Experiment and theory C.M. Liegener, S. Svensson and H. Ågren Chem. Phys. 179, 313 (1994)

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56.

\it Ab initio calculations of X-ray emission spectrum of C60 J.H. Guo, Y. Luo, O. Vahtras, P. Skytt, N. Wassdahl and J. Nordgren Chem. Phys. Letters 227, 98 (1994)

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57.

Size dependency of soft X-ray emission spectra. Calculations on finite polyenes and polyacetylene Y.Luo, C.Liegener and H.Ågren Chem.Phys.Lett. \bf 233, 123-128 (1994)

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58.

Vibrationally and orientationally selective probing of intermolecular potentials in physisorbed molecules O. Björneholm, H. Tillborg, A. Nilsson, N. Mårtensson, H. Ågren and C.M. Liegener Phys. Rev. Lett. 73, 2551 (1994)

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59.

X-ray emission spectroscopy measured of fluorine substituted methanes P. Glans, R.E. La Villa, Y. Luo, H. Ågren and J. Nordgren J.Phys.B:At.Mol.Opt.Phys. \bf 27, 3399-3414 (1994)

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60.

Accurate photoionization cross sections in diatomic molecules studied by multi-configuration linear response theory V. Carravetta, Y. Luo and H. Ågren Chem. Phys. 174, 141 (1993)

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61.

Calculation of X-ray emission spectra of molecules and polymers by the Green's function method C.-M. Liegener and H. Ågren J. Chem. Phys. 99, 2821 (1993)

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62.

Do shape resonances exist in molecular shake spectra ? S. Svensson and H. Ågren Chem. Phys. Letters 205, 387 (1993)

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63.

Doubly ionized states of carbon hexafluorobenzene studied by high-resolution Auger and double charge transfer spectroscopies W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, B. Wannberg, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren J. Chem. Soc.Faraday Trans. 89, 1637 (1993)

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64.

Doubly ionized states of carbon tetrafluoride W.J. Griffiths, S. Svensson, A. Naves de Brito, N. Correia, C.J. Reid, M.L. Langford, F.M. Harris, C.M. Liegener and H. Ågren Chem. Phys. 173, 109 (1993)

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65.

Experimental and theoretical investigation of the soft X-ray emission spectrum of molecular oxygen. P. Glans, J. Nordgren, H. Ågren and A. Cesar J. Phys. B. 98, 6417 (1993)

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66.

Experimental and theoretical studies of XPS core levels of acetonitrile, acrylonitrile and propionitrile: Model molecules for polyacrylonitrile A. Naves de Brito, S. Svensson, H. Ågren and J. Delhalle J. Electron Spectrosc. 63, 239 (1993)

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67.

Multi-configuration linear response approaches to photoionization cross sections. H. Ågren, V. Carravetta, H.J. Aa. Jensen, P. Jørgensen and J. Olsen Phys. Rev. A, 47, 3810 (1993)

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68.

Relaxation and correlation contributions to molecular double core ionization energies H. Ågren and H.J.Aa. Jensen Chem. Phys. 172, 45 (1993)

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69.

Spin-orbit coupling in molecular Auger spectra. Validity of propensity rules for water H. Ågren and O. Vahtras J. Phys. B. Letters. 26, 913 (1993)

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70.

Auger and double charge transfer spectra of polyconjugated hydrocarbons:Butadiene, hexatriene and polyacetylene C.-M. Liegener, A. Naves de Brito, H. Ågren, W.J. Griffiths, S. Svensson and F.M. Harris Phys. Rev B. 46, 11295 (1992)

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71.

High resolution XPS study of Cr(CO)6 in the gas phase A. Nilsson, N. Mårtensson, S. Svensson, L. Karlsson, D. Nordfors, U. Gelius and H. Ågren J. Chem. Phys. 96, 8770 (1992)

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72.

Model calculations of Auger energy shifts in liquid water and ice S. Knuts and H. Ågren Physica Scripta, T41, 95 (1992)

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73.

The Auger shake-up satellite spectrum of the N2 molecule S. Svensson, A. Naves de Brito, M.P. Keane, N. Correia, L. Karlsson, C.-M. Liegener and H. Ågren J. Phys. B. 25, 135 (1992)

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74.

The C1s core binding energy shifts of ethene, 1,3-butadiene, 1,3,5-hexatriene. The analogue to a surface shift observed on a quasi one-dimensional system. A. Naves de Brito, S. Svensson, M.P. Keane, H. Ågren and N. Correia Europhysics Letters, 20, 205 (1992)

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75.

The core electron shake phenomenon H. Ågren and V. Carravetta Int. J. Quant. Chem. 42, 685 (1992)

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76.

Theory of molecular Auger spectra H. Ågren, A. Cesar and C.-M. Liegener Adv.Quant.Chem. 23, 1-82 (1992)

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77.

XPS core spectral functions of free and physisorbed molecular oxygen D. Nordfors, H. Ågren and K. Mikkelsen Chem. Phys. 164, 173 (1992)

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78.

X-ray induced electron yield spectra of thin films of 1,3-trans-butadiene and 1,3,5- hexatriene A. Naves de Brito, S. Svensson, N. Correia, M.P. Keane, H. Ågren, O.-P. Sarinen, A. Kivimäki and S. Aksela J. Electron Spectrosc. 59, 293 (1992)

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