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.

Effects of Protonation, Hydrogen Bonding and Photo-Damaging on X-Ray Spectroscopy of the Amine Terminal Group in Aminothiolate Monolayers X. N. Song, Y. Ma, C. K. Wang, P. M. Dietrich, W. E.S. Unger and Y. Luo J. Phys. Chem. C 116 (2012) 12649 DOI: 10.1021/jp302716w

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2.

Theoretical study of core excitations of fullerene-based polymer solar cell acceptors X. N. Song, W. Hua, Y. Ma, C.-K. Wang and Y. Luo J. Phys. Chem. C 2012, 116, 23938 DOI: 10.1021/jp307834x

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3.

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: A firstprinciples study W. Hua, Y. J. Ai, B. Gao, H.B. Li, H. Ågren and Y. Luo PCCP, 14 (2012), 9666-9675 DOI: 10.1039/C2CP40732A

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4.

Complex polarization propagator approach in the restricted open-shell self-consistent field approximation: The near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine M. Linares, S. Stafström, Z. Rinkevicius, H. Ågren and P. Norman J. Phys. Chem. B, 115, 5096 (2011)

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5.

Refinement of DNA Structures through NEXAFS Analysis: Applications on Guanine and Cytosine Nucleobases, Nucleosides and Nucleotides W. Hua, B. Gao, S. Li, H. Ågren and Y. Luo J. Phys. Chem. B, 114 (2010) 13214

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6.

Systematic Study of Soft-X-Ray Spectra of Poly(Dg)-Poly(Dc) and Poly(Da)-Poly(Dt) DNA Duplexes W. Hua, H. Yamane, B. Gao, J. Jiang, S. Li, H. Kato, M. Kawai, T. Hatsui, Y. Luo, N. Kosugi and H. Agren , J. Phys. Chem. B, 114 (2010) 7016

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7.

X-ray absorption spectra of graphene from first-principles simulations W. Hua, B. Gao, S. Li, H. Ågren and Y. Luo Phys. Rev. B 82 (2010) 155433

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8.

Bio-nano interaction of proteins adsorbed on single-walled carbon nanotubes J. Zhong, L. Song, J. Meng, B. Gao, W.S. Chu, H.Y. Xu, Y. Luo, J.-H. Guo, A. Marcelli, S.S. Xie and Z.Y. Wu Carbon 47 (2009) 967

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9.

Chirality and diameter dependent x-ray absorption of single-walled carbon nanotubes B. Gao, Z.Y. Wu, H. Ågren and Y. Luo J. Chem. Phys. 131 (2009) 034704

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10.

Origin of fine structures on the dissociative 1s \rightarrow σ* resonance in X-ray absorption spectra of O2 Y. Velkov, V. Kimberg, N. Kosugi, P. Sałek and F. Gel'mukhanov Chem. Phys. Lett. 476 (2009) 147 DOI: doi:10.1016/j.cplett.2009.06.016

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11.

Theoretical studies of angle-resolved ion yield spectra of core-to-valence transitions of acetylene V. Kimberg, N. Kosugi and F. Gel'mukhanov J. Chem. Phys. 130, 114302 (2009) DOI: 10.1063/1.3089226

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12.

The C 1s and N 1s NEXAFS spectra of five azabenzenes in the gas phase G. Vall-llosera, B. Gao, M. Coreno, A. Kivimäki, M. de Simone, H. Ågren and E. Rachlew J. Chem. Phys. 128 (2008) 044316

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13.

The structural determination of an endohedral metallofullerene Gd@C82 by XANES L. Liu, B. Gao, W.S. Chu, D.L. Chen, T.D. Hu, C.R. Wang, L. Dunsch, A. Marcelli, Y. Luo and Z.Y. Wu Chem. Commu, (2008) 474.

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14.

X-ray absorption of N2 accompanied by infrared-induced transitions between the ungerade and gerade core levels Y. Velkov, J.-C. Liu, C.-K. Wang and F. Gel'mukhanov J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 145601. DOI: 10.1088/0953-4075/41/14/145601

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15.

Effects due to interadsorbate interactions on the dipeptide/TiO2 surface binding mechanism investigated by molecular dynamics simulations S. Monti, V. Carravetta, W.-H. Zhang and J.-L. Yang J. Phys. Chem. C 111 (2007) 7765.

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16.

Photoinduced Formation of N2 Molecules in Ammonium Compounds E. F. Aziz, J. Grasjoe, J. Forsberg, E. Andersson, J. Soederstroem, L. Duda, W.-H. Zhang, J.-L. Yang, S. Eisebitt, C. Bergstroem, Y. Luo, J. Nordgren, W. Eberhardt and J.-E. Rubensson J. Phys. Chem. A, 111 (2007) 9662

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17.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra Guangde Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, P. Norman and Vincenzo Carravetta Phys. Rev. A 76, 022506 (2007)

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18.

Phase sensitive wave packet dynamics caused by break down of rotating wave approximation. V. Kimberg, F. F. Guimaraes, V.C. Felicissimo and F. Gel'mukhanov Phys. Rev. A 73, 023409 (2006)

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19.

The Electronic Structure of Iron Phthalocyanine probed by means of PES, XAS and DFT calculations J. Å hlund, K. Nilson, J. Schiessling, L. Kjeldgaard, S. Berner, N. M å rtensson, C. Puglia, B. Brena, M. Nyberg and Y. Luo J. Chem. Phys. 125 (2006) 034709

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20.

A theoretical study of the role of the hydrogen bond on core ionization of the water dimer V.C. Felicissimo, I. Minkov, F.F. Guimaraes, F. Gel'mukhanov, A. Cesar and H. Ågren Chem. Phys. 312, 311 (2005)

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21.

Characterization of the electronic structures of C50Cl10 by means of soft x-ray spectroscopies B. Brena and Y. Luo J. Chem. Phys.. 123 (2005) 244305

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22.

Core-excitations of biphenyl I. Minkov, F. Gel'mukhanov, R. Friedlein, C. Suess, W.R. Salaneck and H. Ågren J. Phys. Chem A, 109 (2005) 1330.

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23.

Electronic structure of a vapor-deposited metal-free phthalocyanine thin film Y. Alfredsson, B. Brena, K. Nilson, J. Ã hlund, L. Kjeldgaard, M. Nyberg, Y. Luo, N. MÃ¥rtensson, A. Sandell, C. Puglia and H. Siegbahn J. Chem. Phys., 122 (2005) 214723

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24.

Hybrid density functional theory calculations of near-edge X-ray absorption fine structures spectra: Applications on benzonitrile gas phase S. Carniato, V. Ilakovac, J. -J. Gallet, E. Kukk and Y. Luo Phys. Rev. A, 71 (2005) 022511

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25.

N-K near edge X-ray absorption fine structures of acetonitrile in gas phase S. Carniato, R. Taieb, E. Kukk, Y. Luo and B. Brena J. Chem. Phys. 123 (2005) 214301.

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26.

Probing through-bond and through-space interactions by means of near-edge X-ray absorption spectroscopy. A theoretical study on non-conjugated diene molecules V. C. Felicissimo, A. Cesar, Y. Luo, F. Gel'mukhanov and H. Ågren J. Phys. Chem. A 109, 7385 (2005)

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27.

Role of differential correlation energy in core ionization of pyrrole and pyridine S. Carniato and Y. Luo J. Elec. Spec. Rel. Phen., 142 (2005) 163

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28.

Core-excitations of naphthalene: Vibrational structure versus chemical shifts I. Minkov, F. Gel'mukhanov, R. Friedlein, W. Osikowicz, C. Suess, G. Öhrwall, S.L. Sorensen, S. Braun, R. Murdey, W.R. Salaneck and H. Ågren J. Chem. Phys. 121 (2004) 5733

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29.

Multidimentional transition state theory calculations for nuclear dynamics of core excited benzonitrile molecule S. Carniato, V. Ilakovac, J.-J. Gallet, E. Kukk and Y. Luo Phys. Rev. A, 70 (2004) 032510

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30.

Characterization of aza-fullerene C58N2 by X-ray spectroscopy S. Kashtanov, O. Rubio-Pons, Y. Luo, H. Ågren, S. Stafström and S. Csillag Chem. Phys. Lett., 371 (2003) 98

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31.

Electronic structures of azafullerene C48N12 B. Brena and Y. Luo J. Chem. Phys. 119 (2003) 7139

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32.

C70 adsorbed on Cu(111): metallic character and molecular orientation A. Goldoni, C. Cepek, R. Larciprete, L. Sangaletti, S. Pagliara, L. Floreano, R. Gotter, A. Verdini, A. Morgante, Y. Luo and M. Nyberg J. Chem. Phys., 116 (2002) 7685.

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33.

Identifying isomers of C78 by means of x-ray spectroscopy A. Bassan, M. Nyberg and Y. Luo Phys. Rev. B., 65, (2002) 165402.

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34.

Inner-shell absorption spectroscopy of amino acids. K. Kaznacheyev, A. Osanna, C. Jacobsen, O. Plashkevytch, O. Vahtras, H. Ågren, V. Carravetta and A.P. Hitchcock J. Phys. Chem. A+, 106, 3153 (2002).

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35.

Spectroscopic probing of local hydrogen bonding structures in liquid water S. Myneni, Y. Luo, L. Å älund, M. Cavalleri, L. Ojaä, H. Ogasawara, A. Pelmenschikov, Ph. Wernet, P. äerlein, C. Heske, Z. Hussain, L.G.M. Pettersson and A. Nilsson J. Phys. Condens. Matter, 14, L213 (2002)

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36.

Anisotropic EXAFS measured in the Raman mode: A way to determine bond angles in randomly oriented species F. Gel'mukhanov, O. Plashkevych and H.Ågren J. Phys. B., 34, 869 (2001)

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37.

A theoretical investigation of the near-edge X-ray absorption spectrum of hexa-\sl peri-hexabenzocoronene Y. Luo, H. Ågren, M. Keil, R. Friedlein and W. R. Salaneck Chem. Phys. Lett., 337, 174 (2001) Attached: cpl_bill.pdf

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38.

Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort L.G.M. Pettersson, A. Nilsson, S. Myneni, Y. Luo, M. Nyberg, M. Cavalleri, L. Ojamäe, L. Å. Näslund, H. Ogasawara, M. Odelius and A. Pelmenschikov J. Synchrotron Rad., 8, 136 (2001) Attached: hb_jsr.pdf

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39.

Hydrogen-bond induced surface core-level shift in isonicotinic acid J. N. O'Shea, J. Schnadt, P. A. Brü hwiler, H. Hillesheimer, N. Må rtensson, L. Patthey, J. Krempasky, C. K. Wang, Y. Luo and H. Ågren J. Phys. Chem. B, 105, 1917 (2001) Attached: jpcB_hb.pdf

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40.

Hydrogen-bond induced surface core-level shift in pyridinecarboxylic acid J. N. O'Shea, Y. Luo, J. Schnadt, L. Patthey, H. Hillesheimer, J. Krempasky, D. Nordlund, M. Nagasono, P. A. Brühwiler and N. Mårtensson Surf. Sci. 486 (2001) 157

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41.

Near-edge X-ray absorption spectra of carbon-nitride molecules and solids O. Plashkevych, A. Snis, L. Yang, H. Ågren and S.F. Matar Physica Scripta 63, 70 (2001).

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42.

Nitrogen bonding structure in carbon nitride thin films studied by soft x-ray spectroscopy N. Hellgren, J.-E. Sundgren, J.-H., Guo, C. Såthe, A. Agui, J. Nordgren, Y. Luo and H. Ågren Appl. Phys. Lett.,79, 4348 (2001)

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43.

Theoretical study of the near-edge Cu L X-ray absorption spectra of copper phthalocyanine S. Carniato, Y. Luo and H. Ågren Phys. Rev. B, 63, 085105 (2001) Attached: prb_cupc.pdf

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44.

Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials. O. Plashkevych, H. Ågren, L. Karlsson and L.G.M. Pettersson. J. Electron Spectrosc. Rel. Phen.,106 (2000) 51-63 Attached: dft_ups2000.pdf

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45.

Continuum modeling of multi-mode vibronic structure in NEXAFS T. Privalov, O. Plashkevych, F. Gel'mukhanov and H. Ågren J.Chem. Phys., 113, 3734 (2000). Attached: JCP03734.pdf

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46.

On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands O. Plashkevych, T. Privalov, H. Ågren, V. Carravetta and K. Ruud Chem. Phys., 260, 11 (2000) Attached: vibro_published.pdf

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47.

Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole. O. Plashkevych, H. Ågren, V. Carravetta, G. Contini and G. Polzonetti Chem. Phys. Letters, 327, 7 (2000) Attached: mbovib_published.pdf

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48.

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine Y. Mochizuki, H. Ågren, L.G.M. Pettersson and V. Carravetta Chem. Phys. Letters, 309, 241 (1999)

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49.

Core electron spectroscopy of chromium hexacarbonyl. A comparative theoretical and experimental study L. Yang, H. Ågren, L.G.M. Pettersson, J. Guo, C. Såthe, A. Fölisch, A. Nilsson and J. Nordgren Physica Scripta, 59, 138 (1999)

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50.

Core hole effects in X-ray absorption spectra of fullerenes M. Nyberg, Y. Luo, L. Triguero, L. G.M. Pettersson and H. Ågren Phys. Rev. B 60, 7956 (1999)

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51.

Near-edge X-ray absorption and dichroism in amino acids L. Yang, V. Carravetta, O. Vahtras, O. Plashkevych and H. Ågren J. Synchrotron Rad., 6, 708 (1999)

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52.

Orientational probing of multi-layer 2-mercaptobenzoxazole through NEXAFS:An experimental and theoretical study V. Carravetta, G. Contini, O. Plashkevytch, H. Ågren and and G. Polzonetti J. Phys. Chem. A 103, 4641 (1999)

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53.

Orientation of 10,11-Dihydrocinchonidine on Pt(111) T. Evans, A.P. Woodhead, A. Gutièrrez-Soza, G. Thornton, T.J. Hall, A.A. Davis, N.A. Young, P.B. Wells, R.J. Oldman, O. Plashkevych, O. Vahtras, H. Ågren and V. Carravetta Surface Science Letters, 436, L691-L696 (1999) Attached: surfsc436.pdf

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54.

A theoretical study of the near-edge X-ray absorption spectra of some larger amino acids V. Carravetta, O. Plashkevych and H. Ågren J. Chem. Phys., 109, 1456 (1998) Attached: JCP01456.pdf

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55.

Calculations of near-edge X-ray absorption spectra of gas phase and chemisorbed molecules L. Triguero, L.G.M. Pettersson and H.Ågren Phys. Rev. B. 58, 8097 (1998)

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56.

Theoretical study of X-ray circular dichroism of amino acids O. Plashkevych, V. Carravetta, O. Vahtras and H. Ågren Chem. Phys. 232, 49 (1998) Attached: amino1_published.pdf

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57.

Assembly and decompostion of building block models to analyze polymer NEXAFS spectra L.G.M. Pettersson, H. Ågren, B.L. Schurmann, A. Lippitz and W.E.S. Unger Int. J. Quant. Chem. 63, 749 (1997)

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58.

Calculations of NEXAFS spectra of substituted benzenes L. Yang, O. Plachkevytch, H. Ågren and L.G.M. Pettersson J. Phys. IV (C2), 7, 227 (1997)

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59.

Direct SCF - Direct Static Exchange calculations of electronic spectra H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Theor. Chem. Accounts. 97, 14 (1997)

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60.

Natural circular dichroism in non-resonant X-ray emission O. Vahtras, H. Ågren and Vincenzo Carravetta J. Phys. B \bf 30, 1493 (1997)

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61.

On the initial and final state rules for prediction of near-edge X-ray absorption intensities L. Yang, H. Ågren, L.G.M. Pettersson and V. Carravetta J. Electron Spectr. 82, 209 (1997)

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62.

Ordinary and rotatory intensities for X-ray absorption at the C-1s edge organic chiral molecules:propylene oxide, trans 1,2- dimethylcyclopropane V. Carravetta, O. Plachkevytch, O. Vahtras and H. Ågren Chem. Phys. Letters, 257, 70-78 (1997) Attached: 9866.pdf

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63.

Substituted benzenes as building blocks in near-edge X-ray absorption spectra O. Plashkevych, L. Yang, O. Vahtras, H. Ågren and L.G. Pettersson Chem. Phys., 222, 125 (1997) Attached: fben_published.pdf

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64.

Cluster modelling of core electron photoabsorption of CO adsorbed on Cu (100) L.G.M. Pettersson, H. Ågren, V. Carravetta and O. Vahtras Surface Science, 365, 581 (1996)

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65.

On the interpretation of the NEXAFS spectrum of molecular oxygen H. Ågren, L. Yang, V. Carravetta and L.G.M. Pettersson Chem. Phys. Letters, 259, 21 (1996)

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66.

Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds. L. Yang, H. Ågren, V. Carravetta and L.G.M. Pettersson Physica Scripta, 54, 614 (1996)

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67.

Calculation of NEXAFS spectra for surface-adsorbated Hydroxyl on Cu(111) L.G.M. Pettersson, H. Ågren, O. Vahtras and V. Carravetta J. Chem. Phys. 103, 8713 (1995)

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68.

Near-edge core photoabsorption of polyenes. V. Carravetta, H. Ågren, L.G.M. Pettersson and O. Vahtras J. Chem. Phys. 102, 5589 (1995)

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69.

Near-edge core photoionization of polyacenes. Model molecules for graphite. H. Ågren, V. Carravetta and O. Vahtras Chem. Phys. 195, 47 (1995)

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70.

Orientational probing of polymeric thin films by NEXAFS.Calculations on polytetrafluoroethylene. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Phys. Rev. B 51, 17848 (1995)

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71.

Static exchange calculations of X-ray absorption fine structures of polymers and surface adsorbates. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Physica B. 208-209, 477 (1995)

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72.

Theory of x-ray excitons in conjugated molecules and polymers F. Gel'mukhanov and H. Ågren J.Phys.B:At.Mol.Opt.Phys. \bf 28, 3699-3715 (1995)

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73.

Direct -atomic orbital, static exchange calculations of photoabsorption spectra of large molecules H. Ågren, V, Carravetta, O. Vahtras and L.G.M. Pettersson Chem. Phys. Letters 75, 222 (1994)

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74.

Calculations of near-edge X-ray absorption spectra of molecules and polymers by a Green's function method C.-M. Liegener and H. Ågren Phys. Rev. B 48, 789 (1993)

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