Journal of Chemical Physics, 0021-9606

Tidskrift

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  1. 2009
  2. The physical basis of model-free analysis of NMR relaxation data from proteins and complex fluids

    Bertil Halle, 2009, I : Journal of Chemical Physics. 131, 22, s. 224507:1-22

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. 2008
  4. Diffusion of two particles with a finite interaction potential in one dimension

    Tobias Ambjörnsson & Silbey, R. J., 2008 okt 28, I : The Journal of chemical physics. 129, 16, s. 165103

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. Accuracy of typical approximations in classical models of intermolecular polarization.

    Pär Söderhjelm, Öhrn, A., Ulf Ryde & Gunnar Karlström, 2008, I : Journal of Chemical Physics. 128, 1, 014102.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. 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, I : Journal of Chemical Physics. 129, 2, s. 024113-1-024113-8

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. 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, I : Journal of Chemical Physics. 128, 17, s. 174106-1-174106-14

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. 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, I : Journal of Chemical Physics. 129, 7, 074707.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. 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, I : Journal of Chemical Physics. 128, 11, 114311.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Electrostatics in the presence of spherical dielectric discontinuities.

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. 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, I : Journal of Chemical Physics. 128, 18, 184709.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Linear scaling multireference singles and doubles configuration interaction.

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 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, I : Journal of Chemical Physics. 128, 19, s. 194503-1-194503-15

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. 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, I : Journal of Chemical Physics. 129, 11

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. 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, I : Journal of Chemical Physics. 128, 4, 044317.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. 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, I : Journal of Chemical Physics. 128, 2, s. 024306-9 pp

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. 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, I : Journal of Chemical Physics. 128, 044316-1.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. 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, I : Journal of Chemical Physics. 128, 20, 204109.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. 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, I : Journal of Chemical Physics. 128, 6, 064304.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. 2007
  28. Ab initio characterization of C-5

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. Adsorption of polar molecules on krypton clusters

    A. Rosso, Pokapanich, W., G. Öhrwall, S. Svensson, Björneholm, O. & M. Tchaplyguine, 2007, I : Journal of Chemical Physics. 127, 8, 084313.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. Comment on "Electronic structure of C-60 on Au(887)" [J. Chem. Phys. 125, 144719 (2006)]

    Schiessling, J. & Bruhwiler, P. A., 2007, I : Journal of Chemical Physics. 127, 6

    Forskningsoutput: TidskriftsbidragDebate/Note/Editorial

  32. 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, I : Journal of Chemical Physics. 127, 8, 084706.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  34. 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, I : Journal of Chemical Physics. 127, 11, 114315.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. Implications of a high dielectric constant in proteins

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. Interaction between colloids with grafted diblock polyampholytes

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. 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, I : Journal of Chemical Physics. 127, 12, 124314.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. 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, I : Journal of Chemical Physics. 126, 19

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. Midinfrared polarization spectroscopy of OH and hot water in low pressure lean premixed flames

    Zhongshan Li, Hu, C., Johan Zetterberg, Linvin, M. & Marcus Aldén, 2007, I : Journal of Chemical Physics. 127, 8

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. 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, I : Journal of Chemical Physics. 126, 17, 174304.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  43. 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, I : Journal of Chemical Physics. 127, 11

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. 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, I : Journal of Chemical Physics. 126, 21

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. Synchrotron radiation study of chloromethane clusters: Effects of polarizability and dipole moment on core level chemical shifts

    Aldana Rosso, Lindblad, A., Lundwall, M., Rander, T., Svensson, S., Maxim Tchaplyguine, Gunnar Öhrwall & Bjorneholm, O., 2007, I : Journal of Chemical Physics. 127, 2

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission

    Baraldi, A., Veselli, E., Bianchettin, L., Comelli, G., Lizzit, S., Petaccia, L., Gironcoli, S., Locatelli, A., Onur Mentes, T., Aballe, L., Weissenrieder, J. & Andersen, J. N., 2007, I : Journal of Chemical Physics. 127, 164702.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  48. The adsorption and charge transfer dynamics of bi-isonicotinic acid on Au(111)

    Taylor, J. B., Mayor, L. C., Swarbrick, J. C., O'Shea, J. N., Isvoranu, C. & Joachim Schnadt, 2007, I : Journal of Chemical Physics. 127, 13, 134707.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  49. Ultrafast charge transfer and atomic orbital polarization

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  51. Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations

    Kongsted, J. & Christiansen, O., 2007, I : Journal of Chemical Physics. 127, 15

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  52. 2006
  53. Picosecond calorimetry: time-resolved x-ray diffraction studies of liquid CH2Cl2

    Georgiou, P., Vincent, J., Andersson, M., Wöhri, A. B., Pontus Gourdon, Poulsen, J., Davidsson, J. & Neutze, R., 2006 jun 21, I : Journal of Chemical Physics. 124, 23, s. 1-9 234507.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift