Journal of Chemical Physics, 0021-9606

Tidskrift

Fler filtreringsmöjligheter
  1. 2006
  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. Driving forces behind ion-ion correlations

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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, I : Journal of Chemical Physics. 125, 1

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. 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, I : Journal of Chemical Physics. 125, 3

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 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, I : Journal of Chemical Physics. 125, 18

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. 2005
  19. A 1 : 1 complex between a hydroxyl radical and ozone

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

    Forskningsoutput: TidskriftsbidragLetter

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 2004
  37. 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

  38. 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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. 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

  53. 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