Journal of Chemical Physics, 0021-9606

Tidskrift

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  1. Multiconfigurational short-range density-functional theory for open-shell systems

    Erik Donovan Hedegård, Toulouse, J. & Jensen, H. J. A., 2018 jun 7, I : Journal of Chemical Physics. 148, 21, 214103.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  2. Correlation energy functional and potential from time-dependent exact-exchange theory.

    Hellgren, M. & Ulf von Barth, 2010, I : Journal of Chemical Physics. 132, 4, 044101.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Exact-exchange kernel of time-dependent density functional theory: Frequency dependence and photoabsorption spectra of atoms

    Hellgren, M. & Ulf von Barth, 2009, I : Journal of Chemical Physics. 131, 4, 044110.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. Hybrid Monte Carlo with non-uniform step size

    Holzgräfe, C., Bhattacherjee, A. & Anders Irbäck, 2014, I : Journal of Chemical Physics. 140, 4, 044105.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. Mutation-induced fold switching among lattice proteins.

    Holzgräfe, C., Anders Irbäck & Carl Troein, 2011, I : Journal of Chemical Physics. 135, 19, 195101.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

    Holzmeier, F., Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Gühr, M. & Fink, R. F., 2018 jul 21, I : Journal of Chemical Physics. 149, 3, 034308.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. Thermodynamics of amyloid formation and the role of intersheet interactions

    Anders Irbäck & Wessén, J., 2015, I : Journal of Chemical Physics. 143, 10, 105104.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. Monte Carlo study of the phase structure of compact polymer chains

    Anders Irbäck & Sandelin, E., 1999 jun 22, I : Journal of Chemical Physics. 110, 24, s. 12256-12262 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. Local interactions and protein folding: A model study on the square and triangular lattices

    Anders Irbäck & Sandelin, E., 1998 feb 1, I : Journal of Chemical Physics. 108, 5, s. 2245-2250 6 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. Local interactions and protein folding: A three-dimensional off-lattice approach

    Anders Irbäck, Peterson, C., Potthast, F. & Sommelius, O., 1997 jul 1, I : Journal of Chemical Physics. 107, 1, s. 273-282 10 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Studies of an off-lattice model for protein folding: Sequence dependence and improved sampling at finite temperature

    Anders Irbäck & Potthast, F., 1995, I : Journal of Chemical Physics. 103, 23, s. 10298-10305 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. Hybrid Monte Carlo simulation of polymer chains

    A. Irbäck, 1994, I : Journal of Chemical Physics. 101, 2, s. 1661-1667 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. Adsorption of ammonia on multilayer iron phthalocyanine.

    Isvoranu, C., Jan Knudsen, Ataman, E., Karina Schulte, Wang, B., Bocquet, M-L., Andersen, J. N. & Joachim Schnadt, 2011, I : Journal of Chemical Physics. 134, 11, 114711.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. Ammonia adsorption on iron phthalocyanine on Au(111): Influence on adsorbate-substrate coupling and molecular spin.

    Isvoranu, C., Wang, B., Ataman, E., Karina Schulte, Jan Knudsen, Andersen, J. N., Bocquet, M-L. & Joachim Schnadt, 2011, I : Journal of Chemical Physics. 134, 11, 114710.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. Electron spectroscopy study of the initial stages of iron phthalocyanine growth on highly oriented pyrolitic graphite.

    Isvoranu, C., Ahlund, J., Wang, B., Ataman, E., Mårtensson, N., Puglia, C., Andersen, J. N., Bocquet, M-L. & Joachim Schnadt, 2009, I : Journal of Chemical Physics. 131, 21, 214709.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. 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

  17. 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

  18. 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

  19. Accelerating atomic-level protein simulations by flat-histogram techniques.

    Jonsson, S., Mohanty, S. & Anders Irbäck, 2011, I : Journal of Chemical Physics. 135, 12, 125102.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. Polyelectrolyte–macroion complexation. I. Effect of linear charge density, chain length, and macroion charge

    Marie Jonsson & Linse, P., 2001 aug 1, I : Journal of Chemical Physics. 115, 7, s. 3406-3418

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. Polyelectrolyte–macroion complexation. II. Effect of chain flexibility

    Marie Jonsson & Linse, P., 2001 dec 1, I : Journal of Chemical Physics. 115, 23, s. 10975-10985

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. 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

  23. Near-infrared photoabsorption by C-60 dianions in a storage ring

    Kadhane, U., Andersen, J. U., Bonderup, E., Concina, B., Hvelplund, P., Kirketerp, M. -B. S., Liu, B., Nielsen, S. B., Panja, S., Rangama, J., Stochkel, K., Tomita, S., Zettergren, H., Hansen, K., Sunden, A. E. K., Canton, S., Echt, O. & Forster, J. S., 2009, I : Journal of Chemical Physics. 131, 1

    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. Attraction between neutral dielectrics mediated by multivalent ions in an asymmetric ionic fluid

    Kanduc, M., Naji, A., Jan Forsman & Podgornik, R., 2012, I : Journal of Chemical Physics. 137, 17, 174704.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Dressed counterions: Strong electrostatic coupling in the presence of salt

    Kanduc, M., Naji, A., Jan Forsman & Podgornik, R., 2010, I : Journal of Chemical Physics. 132, 12, 124701.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. 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

  28. Retardation effects breaking long-range orientational ordering in dipolar fluids.

    Gunnar Karlström & Linse, P., 2010, I : Journal of Chemical Physics. 132, 5, 054505.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents

    Gunnar Karlström, Linse, P. & Woodward, C. E., 2010, I : Journal of Chemical Physics. 132, 8, 084508.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Breakdown of ionic character of molecular alkali bromides in inner-valence photoionization

    Karpenko, A., Iablonskyi, D., Urpelainen, S., Kettunen, J. A., Cao, W., Huttula, M. & Aksela, H., 2014, I : Journal of Chemical Physics. 140, 20, 204321.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. Simple approach to polyampholytes based on chain polarizabilities

    Khan, M. O., Åkesson, T. & Bo Jönsson, 2002, I : Journal of Chemical Physics. 116, 9, s. 3917-3924

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  32. Field ionization of high-Rydberg fragments produced after inner-shell photoexcitation and photoionization of the methane molecule

    Kivimaki, A., Sankari, A., Kettunen, J. A., Stråhlman, C., Ruiz, J. A. & Richter, R., 2015, I : Journal of Chemical Physics. 143, 11, 114305.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. 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

  34. Photoinduced reduction of surface states in Fe:ZnO.

    Knut, R., Lagerqvist, U., Palmgren, P., Pal, P., Svedlindh, P., Pohl, A. & Karis, O., 2015, I : Journal of Chemical Physics. 142, 20, 204703.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer.

    Kollipost, F., Andersen, J., Mahler, D. W., Heimdal, J., Heger, M., Suhm, M. A. & Wugt Larsen, R., 2014, I : Journal of Chemical Physics. 141, 17, 174314.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. 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

  37. Linear response functions for coupled cluster/molecular mechanics including polarization interactions.

    Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O., 2003, I : Journal of Chemical Physics. 118, 4, s. 1620-1633

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. Size selective spectroscopy of Se microclusters

    Kooser, K., Ha, D. T., Itala, E., Laksman, J., Urpelainen, S. & Kukk, E., 2012, I : Journal of Chemical Physics. 137, 4

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. Stochastic unfolding of nanoconfined DNA: Experiments, model and Bayesian analysis

    Jens Krog, Alizadehheidari, M., Werner, E., Bikkarolla, S. K., Jonas O. Tegenfeldt, Mehlig, B., Lomholt, M. A., Westerlund, F. & Tobias Ambjörnsson, 2018, I : Journal of Chemical Physics. 149, 21, 215101.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. 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

  41. Nuclear motion in carbonyl sulfide induced by resonant core electron excitation

    Laksman, J., Céolin, D., Mathieu Gisselbrecht & Stacey Ristinmaa Sörensen, 2010, I : Journal of Chemical Physics. 133, 14, s. 144314-1-144314-6

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. Role of the Renner-Teller effect after core hole excitation in the dissociation dynamics of carbon dioxide dication.

    Laksman, J., Månsson, E., Grunewald, C., Sankari, A., Mathieu Gisselbrecht, Céolin, D. & Stacey Ristinmaa Sörensen, 2012, I : Journal of Chemical Physics. 136, 10, 104303.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  43. Dynamics of proton migration and dissociation in core-excited ethyne probed by multiple ion momentum imaging

    Laksman, J., Céolin, D., Mathieu Gisselbrecht, Canton, S. & Stacey Ristinmaa Sörensen, 2009, I : Journal of Chemical Physics. 131, 24, s. 244305-1-244305-4

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. 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

  45. 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

  46. 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

  47. Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups

    Li, J., Wang, H., Petter Persson & Thoss, M., 2012, I : Journal of Chemical Physics. 137, 22, 22A529.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  48. 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

  49. 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

  50. 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