Journal of Chemical Physics, 0021-9606

Tidskrift

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  1. 2003
  2. The predissociation of highly excited states in acetylene by time-resolved photoelectron spectroscopy

    Zamith, S., Blanchet, V., Girard, B., Andersson, J., Stacey Ristinmaa Sörensen, Hjelte, I., Bjorneholm, O., Gauyacq, D., Norin, J., Johan Mauritsson & Anne L'Huillier, 2003, I : Journal of Chemical Physics. 119, 7, s. 3763-3773

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. The Smallest Possible Nanocrystals of Semiionic Oxides

    Petter Persson, Gebhardt, J. C. M. & Lunell, S., 2003, I : Journal of Chemical Physics. 107, 15, s. 3336-3339

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. The water-hydroxyl radical complex: A matrix isolation study.

    Anders Engdahl, Gunnar Karlström & Nelander, B., 2003, I : Journal of Chemical Physics. 118, 17, s. 7797-7802

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. 2004
  6. 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, I : Journal of Chemical Physics. 121, 2, s. 737-750

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. 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, I : Journal of Chemical Physics. 121, 17, s. 8194-8200

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. 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, I : Journal of Chemical Physics. 121, 12, s. 5733-5739

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. Evaluating the accuracy of a density functional theory of polymer solutions with additive hard sphere diameters

    Jan Forsman & Woodward, C. E., 2004, I : Journal of Chemical Physics. 120, 1, s. 506-510

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Excitonic coupling in polythiophenes: Comparison of different calculation methods

    Beenken, W. & Tönu Pullerits, 2004, I : Journal of Chemical Physics. 120, 5, s. 2490-2495

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. 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, I : Journal of Chemical Physics. 120, 23, s. 11224-11232

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. 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, I : Journal of Chemical Physics. 120, 19, s. 8973-8978

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. 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, I : Journal of Chemical Physics. 120, 14, s. 6502-6509

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 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, I : Journal of Chemical Physics. 120, 19, s. 8887-8897

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

    Ajitha, D., Wierzbowska, M., Lindh, R. & Per-Åke Malmqvist, 2004, I : Journal of Chemical Physics. 121, 12, s. 5761-5766

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. 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, I : Journal of Chemical Physics. 121, 24, s. 12613-12617

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. The size of neutral free clusters as manifested in the relative bulk-to-surface intensity in core level photoelectron spectroscopy

    Maxim Tchaplyguine, Marinho, R., Mathieu Gisselbrecht, Schulz, J., Mårtensson, N., Stacey Ristinmaa Sörensen, de Brito, AN., Feifel, R., Ohrwall, G., Lundwall, M., Svensson, S. & Bjorneholm, O., 2004, I : Journal of Chemical Physics. 120, 1, s. 345-356

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. 2005
  25. A 1 : 1 complex between a hydroxyl radical and ozone

    Anders Engdahl & Nelander, B., 2005, I : Journal of Chemical Physics. 122, 12

    Forskningsoutput: TidskriftsbidragLetter

  26. Computation of conical intersections by using perturbation techniques

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. 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, I : Journal of Chemical Physics. 122, 15, 154303.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. 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, I : Journal of Chemical Physics. 122, 21

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. 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, I : Journal of Chemical Physics. 122, 9, s. 094903-1-094903-8

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. 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, I : Journal of Chemical Physics. 123, 8

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  32. Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1) revisited: Effects of rotation

    Lewis, BR., Gibson, ST., Sprengers, JP., Ubachs, W., Johansson, A. & Claes-Göran Wahlström, 2005, I : Journal of Chemical Physics. 123, 23

    Forskningsoutput: TidskriftsbidragLetter

  33. 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, I : Journal of Chemical Physics. 122, 11, 114306.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  34. Monte Carlo simulations of oppositely charged macroions in solution

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. 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, I : Journal of Chemical Physics. 123, 19, 194301.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. Polymer distribution in connected spherical domains

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. 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, I : Journal of Chemical Physics. 123, 21

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. 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, I : Journal of Chemical Physics. 123, 22, s. 224714-1-224714-5

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. 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, I : Journal of Chemical Physics. 122, 4, 044706.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. 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, I : Journal of Chemical Physics. 123, 5, 054310.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. 2006
  43. 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, I : Journal of Chemical Physics. 124, 20

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  45. Comparison of overlap-based models for approximating the exchange-repulsion energy

    Pär Söderhjelm, Gunnar Karlström & Ulf Ryde, 2006, I : Journal of Chemical Physics. 124, 24, 244101.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. Conformational disorder of conjugated polymers

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. Control of structure and photophysical properties by protonation and subsequent intramolecular hydrogen bonding

    Sun, M., 2006, I : Journal of Chemical Physics. 124, 5

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  48. Diffusion damping during adiabatic z-rotation pulses for NMR spectroscopy in inhomogeneous magnetic fields

    Daniel Topgaard & Sakellariou, D., 2006, I : Journal of Chemical Physics. 125, 4

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  49. Driving forces behind ion-ion correlations

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  50. Fast noniterative orbital localization for large molecules

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  51. Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase

    Rod, T., Rydberg, P. & Ulf Ryde, 2006, I : Journal of Chemical Physics. 124, 17, 174503.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  52. 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, I : Journal of Chemical Physics. 124, 22, 224712.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift