Journal of Chemical Physics, 0021-9606

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  2. Experimental investigation of the Rb-85(2) a (3)Sigma(+)(u) triplet ground state: Multiparameter Morse long range potential analysis

    Beser, B., Sovkov, V. B., Bai, J., Ahmed, E. H., Tsai, C. C., Xie, F., Li, L., Ivanov, V. S. & Lyyra, M., 2009, In : Journal of Chemical Physics. 131, 9

    Research output: Contribution to journalArticle

  3. Adsorption of intact methanol on Ru(0001)

    Gazdzicki, P., Per Uvdal & Jakob, P., 2009, In : Journal of Chemical Physics. 130, 22, 224703.

    Research output: Contribution to journalArticle

  4. An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene

    Chen, S-F., Liu, F-Y. & Liu, Y-J., 2009, In : Journal of Chemical Physics. 131, 12

    Research output: Contribution to journalArticle

  5. Dissociation of water on oxygen-covered Rh{111}

    Shavorskiy, A., Eralp, T., Ataman, E., Isvoranu, C., Joachim Schnadt, Andersen, J. N. & Held, G., 2009, In : Journal of Chemical Physics. 131, 21

    Research output: Contribution to journalArticle

  6. Nondielectric long-range solvation of polar liquids in cubic symmetry

    Joakim Stenhammar, Linse, P. & Gunnar Karlström, 2009, In : Journal of Chemical Physics. 131, 16, 164507.

    Research output: Contribution to journalArticle

  7. Adsorption of a Ru(II) dye complex on the Au(111) surface: Photoemission and scanning tunneling microscopy

    Mayor, L. C., Saywell, A., Magnano, G., Satterley, C. J., Joachim Schnadt & O'Shea, J. N., 2009, In : Journal of Chemical Physics. 130, 164704.

    Research output: Contribution to journalArticle

  8. Single-file dynamics with different diffusion constants

    Tobias Ambjörnsson, Lizana, L., Lomholt, M. A. & Silbey, R. J., 2008 Nov 14, In : The Journal of chemical physics. 129, 18, 185106.

    Research output: Contribution to journalArticle

  9. Diffusion of two particles with a finite interaction potential in one dimension

    Tobias Ambjörnsson & Silbey, R. J., 2008 Oct 28, In : The Journal of chemical physics. 129, 16, p. 165103

    Research output: Contribution to journalArticle

  10. Potential of mean force between charged colloids: Effect of dielectric discontinuities

    Rescic, J. & Linse, P., 2008, In : Journal of Chemical Physics. 129, 11

    Research output: Contribution to journalArticle

  11. Thermodynamics and kinetics of a Go(o)over-bar proteinlike heteropolymer model with two-state folding characteristics

    Kallias, A., Bachmann, M. & Janke, W., 2008, In : Journal of Chemical Physics. 128, 5, p. 055102-7 pp

    Research output: Contribution to journalArticle

  12. Size dependent fragmentation of argon clusters in the soft x-ray ionization regime.

    Mathieu Gisselbrecht, Lindgren, A., Burmeister, F., Maxim Tchaplyguine, Ohrwall, G., Lundin, M., de Brito, A. N., Svensson, S., Björneholm, O. & Stacey Ristinmaa Sörensen, 2008, In : Journal of Chemical Physics. 128, 4, 044317.

    Research output: Contribution to journalArticle

  13. Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.

    Ceponkus, J., Per Uvdal & Nelander, B., 2008, In : Journal of Chemical Physics. 129, 19, 194306.

    Research output: Contribution to journalArticle

  14. Study of the dissociation of nitrous oxide following resonant excitation of the nitrogen and oxygen K-shells.

    Céolin, D., Travnikova, O., Bao, Z., Piancastelli, M. N., Tanaka, T., Hoshino, M., Kato, H., Tanaka, H., Harries, J. R., Tamenori, Y., Prümper, C., Lischke, T., Liu, X-J. & Ueda, K., 2008, In : Journal of Chemical Physics. 128, 2, p. 024306-9 pp

    Research output: Contribution to journalArticle

  15. Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles.

    Junghans, C., Bachmann, M. & Janke, W., 2008, In : Journal of Chemical Physics. 128, 8, 085103.

    Research output: Contribution to journalArticle

  16. Changing adsorption mode of FePc on TiO2(110) by surface modification with bipyridine

    Palmgren, P., Yu, S., Franz Hennies, Nilson, K., Akermark, B. & Gothelid, M., 2008, In : Journal of Chemical Physics. 129, 7, 074707.

    Research output: Contribution to journalArticle

  17. A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.

    Hansen, M. B., Christiansen, O., Toffoli, D. & Kongsted, J., 2008, In : Journal of Chemical Physics. 128, 17, p. 174106-1-174106-14

    Research output: Contribution to journalArticle

  18. Ion-ion correlation attraction in a molecular solvent.

    Pegado, L., Bo Jönsson & Håkan Wennerström, 2008, In : Journal of Chemical Physics. 129, 18, 184503.

    Research output: Contribution to journalArticle

  19. X-ray absorption and resonant Auger spectroscopy of O(2) in the vicinity of the O 1s-->sigma(*) resonance: Experiment and theory.

    Feifel, R., Velkov, Y., Carravetta, V., Angeli, C., Cimiraglia, R., Sałek, P., Gel'mukhanov, F., Stacey Ristinmaa Sörensen, Piancaśtelli, M. N., De Fanis, A., Okada, K., Kitajima, M., Tanaka, T., Tanaka, H. & Ueda, K., 2008, In : Journal of Chemical Physics. 128, 6, 064304.

    Research output: Contribution to journalArticle

  20. Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

    Aquilante, F., Pedersen, T., Lindh, R., Roos, B., Sánchez de Merás, A. & Koch, H., 2008, In : Journal of Chemical Physics. 129, 2, p. 024113-1-024113-8

    Research output: Contribution to journalArticle

  21. Electrostatics in the presence of spherical dielectric discontinuities.

    Linse, P., 2008, In : Journal of Chemical Physics. 128, 21, 214505.

    Research output: Contribution to journalArticle

  22. On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.

    Aidas, K., Mo̸gelho̸j, A., Elna J K Nilsson, Johnson, M. S., Mikkelsen, K. V., Christiansen, O., Pär Söderhjelm & Kongsted, J., 2008, In : Journal of Chemical Physics. 128, 19, p. 194503-1-194503-15

    Research output: Contribution to journalArticle

  23. Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints

    Woodward, C. E. & Jan Forsman, 2008, In : Journal of Chemical Physics. 129, 5, 054902.

    Research output: Contribution to journalArticle

  24. Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile TiO2 (110) prepared by in situ electrospray deposition

    Mayor, L. C., Ben Taylor, J., Magnano, G., Rienzo, A., Satterley, C. J., O'Shea, J. N. & Joachim Schnadt, 2008, In : Journal of Chemical Physics. 129, 11

    Research output: Contribution to journalArticle

  25. Core localization and sigma( *) delocalization in the O 1s core-excited sulfur dioxide molecule.

    Lindgren, A., Kosugi, N., Mathieu Gisselbrecht, Kivimäki, A., Burmeister, F., Naves de Brito, A. & Stacey Ristinmaa Sörensen, 2008, In : Journal of Chemical Physics. 128, 11, 114311.

    Research output: Contribution to journalArticle

  26. Analytic derivatives for the Cholesky representation of the two-electron integrals.

    Aquilante, F., Lindh, R. & Pedersen, T., 2008, In : Journal of Chemical Physics. 129, 3, p. 034106-1-034106-7

    Research output: Contribution to journalArticle

  27. Linear scaling multireference singles and doubles configuration interaction.

    Chwee, T. S., Szilva, A. B., Lindh, R. & Carter, E. A., 2008, In : Journal of Chemical Physics. 128, 22, p. 224106-224106-9

    Research output: Contribution to journalArticle

  28. The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.

    Per-Åke Malmqvist, Pierloot, K., Shahi, A. R. M., Cramer, C. J. & Gagliardi, L., 2008, In : Journal of Chemical Physics. 128, 20, 204109.

    Research output: Contribution to journalArticle

  29. Interface electronic states and molecular structure of a triarylamine based hole conductor on rutile TiO2(110).

    Johansson, E. M. J., Odelius, M., Karlsson, P. G., Siegbahn, H., Sandell, A. & Rensmo, H., 2008, In : Journal of Chemical Physics. 128, 18, 184709.

    Research output: Contribution to journalArticle

  30. The C1s and N1 near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase

    Gemma Vall-llosera, Bin, G., Kivimäki, A., Coreno, M., Álvarez Ruiz, J., de Simone, M., Ågren, H. & Rachlew, E., 2008, In : Journal of Chemical Physics. 128, 044316-1.

    Research output: Contribution to journalArticle

  31. Propagation of terahertz pulses in photoexcited media: Analytical theory for layered systems

    Kuzel, P., Kadlec, F. & Nemec, H., 2007, In : Journal of Chemical Physics. 127, 2

    Research output: Contribution to journalArticle

  32. Ab initio characterization of C-5

    Masso, H., Valera Veryazov, Per-Åke Malmqvist, Roos, B. & Senent, M. L., 2007, In : Journal of Chemical Physics. 127, 15

    Research output: Contribution to journalArticle

  33. Interaction between colloids with grafted diblock polyampholytes

    Linse, P., 2007, In : Journal of Chemical Physics. 126, 11

    Research output: Contribution to journalArticle

  34. Analytic high-order Douglas-Kroll-Hess electric field gradients

    Mastalerz, R., Barone, G., Lindh, R. & Reiher, M., 2007, In : Journal of Chemical Physics. 127, 7

    Research output: Contribution to journalArticle

  35. Probing the valence character of O-1s -> Rydberg excited O-2 by participator Auger decay measurements and partial ion yield spectroscopy following x-ray absorption

    Feifel, R., Tanaka, T., Kitajima, M., Tanaka, H., De Fanis, A., Sankari, R., Karlsson, L., Stacey Ristinmaa Sörensen, Piancastelli, M-N., Prumper, G., Hergenhahn, U. & Ueda, K., 2007, In : Journal of Chemical Physics. 126, 17, 174304.

    Research output: Contribution to journalArticle

  36. Implications of a high dielectric constant in proteins

    Mikael Lund, Bo Jönsson & Woodward, C., 2007, In : Journal of Chemical Physics. 126, 22

    Research output: Contribution to journalArticle

  37. Performance of density functionals for first row transition metal systems

    Jensen, K., Roos, B. & Ulf Ryde, 2007, In : Journal of Chemical Physics. 126, 1, 014103.

    Research output: Contribution to journalArticle

  38. Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite

    Nilson, K., Ahlund, J., Brena, B., Gothelid, E., Schiessling, J., Martensson, N. & Puglia, C., 2007, In : Journal of Chemical Physics. 127, 11

    Research output: Contribution to journalArticle

  39. H2S ultrafast dissociation probed by energy-selected resonant Auger electron-ion coincidence measurements

    Le Guen, K., Miron, C., Céolin, D., Guillemin, R., Leclercq, N., Simon, M., Morin, P., Mocellin, A., Bjorneholm, O., de Brito, A. N. & Stacey Ristinmaa Sörensen, 2007, In : Journal of Chemical Physics. 127, 11, 114315.

    Research output: Contribution to journalArticle

  40. Ultrafast charge transfer and atomic orbital polarization

    Deppe, M., Foehlisch, A., Franz Hennies, Sanchez-Portal, D., Echenique, P. M. & Wurth, W., 2007, In : Journal of Chemical Physics. 127, 17

    Research output: Contribution to journalArticle

  41. Exciton diffusion and relaxation in methyl-substituted polyparaphenylene polymer films

    Gulbinas, V., Mineviciute, I., Hertel, D., Wellander, R., Arkady Yartsev & Villy Sundström, 2007, In : Journal of Chemical Physics. 127, 14

    Research output: Contribution to journalArticle

  42. Unbiased auxiliary basis sets for accurate two-electron integral approximations

    Aquilante, F., Lindh, R. & Pedersen, T., 2007, In : Journal of Chemical Physics. 127, 11

    Research output: Contribution to journalArticle

  43. Study of water dynamics and distances in paramagnetic solids by variable-temperature two-dimensional H-2 NMR spectroscopy

    Antonijevic, S. & Persson Sunde, E., 2007, In : Journal of Chemical Physics. 126, 1

    Research output: Contribution to journalArticle

  44. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

    Aquilante, F., Pedersen, T. & Lindh, R., 2007, In : Journal of Chemical Physics. 126, 19

    Research output: Contribution to journalArticle

  45. Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy

    Maxim Tchaplyguine, Kivimäki, A., Peredkov, S., Stacey Ristinmaa Sörensen, Aldana Rosso, Gunnar Öhrwall, Schulz, J., Lundwall, M., Björneholm, O., Mårtensson, N., Rander, T. & Lindblad, A., 2007, In : Journal of Chemical Physics. 127, 12, 124314.

    Research output: Contribution to journalArticle

  46. Self-assembled heterogeneous argon/neon core-shell clusters studied by photoelectron spectroscopy

    Lundwall, M., Pokapanich, W., Bergersen, H., Lindblad, A., Rander, T., Ohrwall, G., Maxim Tchaplyguine, Barth, S., Hergenhahn, U., Svensson, S. & Bjorneholm, O., 2007, In : Journal of Chemical Physics. 126, 21

    Research output: Contribution to journalArticle

  47. Do coupling exciton and oscillation of electron-hole pair exist in neutral and charged pi-dimeric quinquethiophenes?

    Sun, M., Liu, L., Ding, Y. & Xu, H., 2007, In : Journal of Chemical Physics. 127, 8, 084706.

    Research output: Contribution to journalArticle