Journal of Chemical Physics, 0021-9606

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  1. Article
  2. 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, In : Journal of Chemical Physics. 127, 2

    Research output: Contribution to journalArticle

  3. 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, In : Journal of Chemical Physics. 127, 164702.

    Research output: Contribution to journalArticle

  4. 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, In : Journal of Chemical Physics. 127, 13, 134707.

    Research output: Contribution to journalArticle

  5. Adsorption of polar molecules on krypton clusters

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

    Research output: Contribution to journalArticle

  6. 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, In : Journal of Chemical Physics. 124, 23, p. 1-9 234507.

    Research output: Contribution to journalArticle

  7. The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations

    Ahlund, J., Nilson, K., Schiessling, J., Kjeldgaard, L., Berner, S., Martensson, N., Puglia, C., Brena, B., Nyberg, M. & Luo, Y., 2006, In : Journal of Chemical Physics. 125, 3

    Research output: Contribution to journalArticle

  8. Fast noniterative orbital localization for large molecules

    Aquilante, F., Pedersen, T., Sanchez de Meras, A. & Koch, H., 2006, In : Journal of Chemical Physics. 125, 17

    Research output: Contribution to journalArticle

  9. Origin invariant approaches to the calculation of two-photon circular dichroism

    Rizzo, A., Jansik, B., Pedersen, T. & Agren, H., 2006, In : Journal of Chemical Physics. 125, 6

    Research output: Contribution to journalArticle

  10. A simple model for the water o-H-2 complex

    Ceponkus, J. & Nelander, B., 2006, In : Journal of Chemical Physics. 124, 2

    Research output: Contribution to journalArticle

  11. Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex

    van der Avoird, A., Pedersen, T., Dhont, GSF., Fernandez, B. & Koch, H., 2006, In : Journal of Chemical Physics. 124, 20

    Research output: Contribution to journalArticle

  12. Conformational disorder of conjugated polymers

    Westenhoff, S., Beenken, W. J. D., Arkady Yartsev & Greenham, N. C., 2006, In : Journal of Chemical Physics. 125, 15

    Research output: Contribution to journalArticle

  13. Driving forces behind ion-ion correlations

    Mikael Lund & Bo Jönsson, 2006, In : Journal of Chemical Physics. 125, 23

    Research output: Contribution to journalArticle

  14. Three-pulse photon echo of an excitonic dimer modeled via Redfield theory

    Kjellberg, P. & Tönu Pullerits, 2006, In : Journal of Chemical Physics. 124, 2

    Research output: Contribution to journalArticle

  15. One-dimensional arrays of nanoshell dimers for single molecule spectroscopy via surface-enhanced raman scattering

    Zhao, K., Xu, H., Gu, B. & Zhang, Z., 2006, In : Journal of Chemical Physics. 125, 8, 081102.

    Research output: Contribution to journalArticle

  16. Two size regimes of methanol clusters produced by adiabatic expansion

    Bergersen, H., Abu-samha, M., Lindblad, A., Marinho, R. R. T., Ohrwall, G., Maxim Tchaplyguine, Borve, K. J., Svensson, S. & Bjorneholm, O., 2006, In : Journal of Chemical Physics. 125, 18

    Research output: Contribution to journalArticle

  17. Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains

    Nakai, I., Kondoh, H., Shimada, T., Resta, A., Andersen, J. N. & Ohta, T., 2006, In : Journal of Chemical Physics. 124, 22, 224712.

    Research output: Contribution to journalArticle

  18. Preferential site occupancy of krypton atoms on free argon-cluster surfaces

    Lundwall, M., Lindblad, A., Bergersen, H., Rander, T., Ohrwall, G., Maxim Tchaplyguine, Svensson, S. & Bjorneholm, O., 2006, In : Journal of Chemical Physics. 125, 1

    Research output: Contribution to journalArticle

  19. Computation of conical intersections by using perturbation techniques

    Serrano-Andres, L., Merchan, M. & Lindh, R., 2005, In : Journal of Chemical Physics. 122, 10, p. 104107-1-104107-10

    Research output: Contribution to journalArticle

  20. Influence of formation path on the CH2BrCl2+ dissociation dynamics

    Le Guen, K., Ahmad, M., Céolin, D., Lablanquie, P., Miron, C., Penent, F., Morin, P. & Simon, M., 2005, In : Journal of Chemical Physics. 123, 8

    Research output: Contribution to journalArticle

  21. Postcollision interaction in noble gas clusters: Observation of differences in surface and bulk line shapes

    Lindblad, A., Fink, RF., Bergersen, H., Lundwall, M., Rander, T., Feifel, R., Ohrwall, G., Maxim Tchaplyguine, Hergenhahn, U., Svensson, S. & Bjorneholm, O., 2005, In : Journal of Chemical Physics. 123, 21

    Research output: Contribution to journalArticle

  22. Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy

    Lindgren, A., Mathieu Gisselbrecht, Burmeister, F., de Brito, AN., Kivimäki, A. & Stacey Ristinmaa Sörensen, 2005, In : Journal of Chemical Physics. 122, 11, 114306.

    Research output: Contribution to journalArticle

  23. Core excitation in O-3 localized to one of two symmetry-equivalent chemical bonds: Molecular alignment through vibronic coupling

    Wiesner, K., de Brito, A. N., Stacey Ristinmaa Sörensen, Kosugi, N. & Bjorneholm, O., 2005, In : Journal of Chemical Physics. 122, 15, 154303.

    Research output: Contribution to journalArticle

  24. Polymer distribution in connected spherical domains

    Sousa, A. F., Pais, A. A. C. C. & Linse, P., 2005, In : Journal of Chemical Physics. 122, 21, p. 214902-1-214902-8

    Research output: Contribution to journalArticle

  25. Optical properties of low band gap alternating copolyfluorenes for photovoltaic devices

    Persson, N-K., Sun, M., Kjellberg, P., Tönu Pullerits & Inganas, O., 2005, In : Journal of Chemical Physics. 123, 20, p. 204718-204718-9

    Research output: Contribution to journalArticle

  26. Monte Carlo simulations of oppositely charged macroions in solution

    Rydén, J., Magnus Ullner & Linse, P., 2005, In : Journal of Chemical Physics. 123, 3, p. 034909-1-034909-13

    Research output: Contribution to journalArticle

  27. Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Forster-type energy transfer

    Westenhoff, S., Daniel, C., Friend, R. H., Silva, C., Villy Sundström & Arkady Yartsev, 2005, In : Journal of Chemical Physics. 122, 9, p. 094903-1-094903-8

    Research output: Contribution to journalArticle

  28. The electronic structure of free water clusters probed by Auger electron spectroscopy

    Ohrwall, G., Fink, RF., Maxim Tchaplyguine, Ojamae, L., Lundwall, M., Marinho, RRT., de Brito, AN., Stacey Ristinmaa Sörensen, Mathieu Gisselbrecht, Feifel, R., Rander, T., Lindblad, A., Schulz, J., Saethre, LJ., Mårtensson, N., Svensson, S. & Bjorneholm, O., 2005, In : Journal of Chemical Physics. 123, 5, 054310.

    Research output: Contribution to journalArticle

  29. Effect of discrete macroion charge distributions in solutions of like-charged macroions

    Qamhieh, K. & Linse, P., 2005, In : Journal of Chemical Physics. 123, 10, p. 104901-104901-12

    Research output: Contribution to journalArticle

  30. Surface-induced C–O bond anharmonicity of methoxy adsorbed on Cu(100): Experiments and density-functional theory calculations

    Andersson, M. P., Blomquist, J. & Per Uvdal, 2005, In : Journal of Chemical Physics. 123, 22, p. 224714-1-224714-5

    Research output: Contribution to journalArticle

  31. Surface x-ray study of the structure and morphology of the oxidized Pd(001) surface

    Stierle, A., Kasper, N., Dosch, H., Edvin Lundgren, Johan Gustafson, Anders Mikkelsen & Andersen, J. N., 2005, In : Journal of Chemical Physics. 122, 4, 044706.

    Research output: Contribution to journalArticle

  32. Electronic structure of a vapor-deposited metal-free phthalocyanine thin film

    Alfredsson, Y., Brena, B., Nilson, K., Ahlund, J., Kjeldgaard, L., Nyberg, M., Luo, Y., Mårtensson, N., Sandell, A., Puglia, C. & Siegbahn, H., 2005, In : Journal of Chemical Physics. 122, 21

    Research output: Contribution to journalArticle

  33. Photon energy dependence of fragmentation of small argon clusters

    Mathieu Gisselbrecht, Lindgren, A., Maxim Tchaplyguine, Burmeister, F., Ohrwall, G., Lundwall, M., Lundin, M., Marinho, RRT., de Brito, AN., Svensson, S., Bjorneholm, O. & Stacey Ristinmaa Sörensen, 2005, In : Journal of Chemical Physics. 123, 19, 194301.

    Research output: Contribution to journalArticle

  34. Interfacial properties of the nanostructured dye-sensitized solid heterojunction TiO2/RuL2(NCS)(2)/CuI

    Karlsson, P. G., Bolik, S., Richter, J. H., Mahrov, B., Johansson, E. M. J., Blomquist, J., Per Uvdal, Rensmo, H., Siegbahn, H. & Sandell, A., 2004, In : Journal of Chemical Physics. 120, 23, p. 11224-11232

    Research output: Contribution to journalArticle

  35. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

    Pedersen, T., Sánchez de Meras, A. M. J. & Koch, H., 2004, In : Journal of Chemical Physics. 120, 19, p. 8887-8897

    Research output: Contribution to journalArticle

  36. Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

    Liu, Y-J., Petter Persson & Lunell, S., 2004, In : Journal of Chemical Physics. 121, 22, p. 11000-11006

    Research output: Contribution to journalArticle

  37. Coupled folding-binding versus docking: A lattice model study

    Gupta, N. & Anders Irbäck, 2004, In : Journal of Chemical Physics. 120, 8, p. 3983-3989

    Research output: Contribution to journalArticle

  38. Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures

    Afzelius, M., Per-Erik Bengtsson & Bonamy, J., 2004, In : Journal of Chemical Physics. 120, 18, p. 8616-8623

    Research output: Contribution to journalArticle

  39. Core excitations of naphthalene: Vibrational structure versus chemical shifts

    Minkov, I., Gel'mukhanov, F., Friedlein, R., Osikowicz, W., Suess, C., Ohrwall, G., Stacey Ristinmaa Sörensen, Braun, S., Murdey, R., Salaneck, WR. & Agren, H., 2004, In : Journal of Chemical Physics. 121, 12, p. 5733-5739

    Research output: Contribution to journalArticle

  40. Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene

    Liu, Y-J., Petter Persson, Karlsson, H. O., Lunell, S., Kadi, M., Karlsson, D. & Davidsson, J., 2004, In : Journal of Chemical Physics. 120, 14, p. 6502-6509

    Research output: Contribution to journalArticle

  41. Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1)

    Sprengers, JP., Johansson, A., Ubachs, W., Anne L'Huillier, Claes-Göran Wahlström, Lang, R., Lewis, BR. & Gibson, ST., 2004, In : Journal of Chemical Physics. 120, 19, p. 8973-8978

    Research output: Contribution to journalArticle

  42. Surface forces in polymer fluids: A comparison between simulations and density functional theory

    Jan Forsman, Broukhno, A., Bo Jönsson & Åkesson, T., 2004, In : Journal of Chemical Physics. 120, 1, p. 413-416

    Research output: Contribution to journalArticle

  43. Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

    Schutz, M., Werner, H. J., Lindh, R. & Manby, F. R., 2004, In : Journal of Chemical Physics. 121, 2, p. 737-750

    Research output: Contribution to journalArticle

  44. A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes

    Ghigo, G., Roos, B., Stancil, P. C. & Weck, P. F., 2004, In : Journal of Chemical Physics. 121, 17, p. 8194-8200

    Research output: Contribution to journalArticle

  45. Variational second-order Moller-Plesset theory based on the Luttinger-Ward functional

    Dahlen, N-E. & Ulf von Barth, 2004, In : Journal of Chemical Physics. 120, 15, p. 6826-6831

    Research output: Contribution to journalArticle

  46. The electronic states of polyfluorene copolymers with alternating donor-acceptor units

    Jespersen, K., Beenken, W., Zausjitsyn, Y., Arkady Yartsev, Andersson, M., Tönu Pullerits & Villy Sundström, 2004, In : Journal of Chemical Physics. 121, 24, p. 12613-12617

    Research output: Contribution to journalArticle

  47. Local properties of quantum chemical systems: The LoProp approach

    Gagliardi, L., Lindh, R. & Gunnar Karlström, 2004, In : Journal of Chemical Physics. 121, 10, p. 4494-4500

    Research output: Contribution to journalArticle