Journal of Chemical Physics, 0021-9606

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  2. Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH

    Schmid, G., Schnorr, K., Augustin, S., Meister, S., Lindenblatt, H., Trost, F., Liu, Y., Miteva, T., Mathieu Gisselbrecht, Düsterer, S., Redlin, H., Treusch, R., Gokhberg, K., Kuleff, A. I., Cederbaum, L. S., Schröter, C. D., Pfeifer, T. & Moshammer, R., 2019 Aug 28, In : Journal of Chemical Physics. 151, 8, 084314.

    Research output: Contribution to journalArticle

  3. Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule

    Temperton, R. H., Skowron, S. T., Handrup, K., Gibson, A. J., Nicolaou, A., Jaouen, N., Besley, E. & O'Shea, J. N., 2019 Aug 21, In : Journal of Chemical Physics. 151, 7, 074701.

    Research output: Contribution to journalArticle

  4. Potential pitfalls of the early-time dynamics in two-dimensional electronic spectroscopy

    Paleček, D., Edlund, P., Gustavsson, E., Westenhoff, S. & Donatas Zigmantas, 2019 Jul 10, In : Journal of Chemical Physics. 151, 2, 024201.

    Research output: Contribution to journalArticle

  5. Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions

    Nguyen, H. S., Jan Forsman & Woodward, C. E., 2019, In : Journal of Chemical Physics. 150, 4, 044906.

    Research output: Contribution to journalArticle

  6. Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity

    March, A. M., Doumy, G., Andersen, A., Al Haddad, A., Kumagai, Y., Tu, M. F., Bang, J., Bostedt, C., Jens Uhlig, Nascimento, D. R., Assefa, T. A., Németh, Z., Vankó, G., Gawelda, W., Govind, N. & Young, L., 2019, In : Journal of Chemical Physics. 151, 14, 144306.

    Research output: Contribution to journalArticle

  7. Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics

    Allum, F., Burt, M., Amini, K., Boll, R., Köckert, H., Olshin, P. K., Bari, S., Bomme, C., Brauße, F., Cunha de Miranda, B., Düsterer, S., Erk, B., Géléoc, M., Geneaux, R., Gentleman, A. S., Goldsztejn, G., Guillemin, R., Holland, D. M. P., Ismail, I., Johnsson, P. & 30 othersJournel, L., Küpper, J., Lahl, J., Lee, J. W. L., Sylvain Maclot, Mackenzie, S. R., Manschwetus, B., Mereshchenko, A. S., Mason, R., Palaudoux, J., Piancastelli, M. N., Penent, F., Rompotis, D., Rouzée, A., Ruchon, T., Rudenko, A., Savelyev, E., Simon, M., Schirmel, N., Stapelfeldt, H., Techert, S., Travnikova, O., Trippel, S., Underwood, J. G., Vallance, C., Wiese, J., Ziaee, F., Brouard, M., Marchenko, T. & Rolles, D., 2018 Nov 28, In : Journal of Chemical Physics. 149, 20, p. 204313

    Research output: Contribution to journalArticle

  8. 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, In : Journal of Chemical Physics. 149, 3, 034308.

    Research output: Contribution to journalArticle

  9. Compressibility of the protein-water interface

    Filip Persson & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215102.

    Research output: Contribution to journalArticle

  10. How proteins modify water dynamics

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215103.

    Research output: Contribution to journalArticle

  11. The geometry of protein hydration

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215101.

    Research output: Contribution to journalArticle

  12. The spatial range of protein hydration

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215104.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  14. Ultra-fast intramolecular vibronic coupling revealed by RIXS and RPES maps of an aromatic adsorbate on TiO2(110)

    O'Shea, J. N., Handrup, K., Temperton, R. H., Gibson, A. J., Nicolaou, A., Jaouen, N., Taylor, J. B., Mayor, L. C., Swarbrick, J. C. & Joachim Schnadt, 2018 May 28, In : Journal of Chemical Physics. 148, 20, 204705.

    Research output: Contribution to journalArticle

  15. A classical density functional theory for the asymmetric restricted primitive model of ionic liquids

    Lu, H., Nordholm, S., Woodward, C. E. & Jan Forsman, 2018 May 21, In : Journal of Chemical Physics. 148, 19, 193814.

    Research output: Contribution to journalArticle

  16. Two-dimensional Fano lineshapes: Excited-state absorption contributions

    Daniel Finkelstein-Shapiro, Tõnu Pullerits & Hansen, T., 2018 May 14, In : Journal of Chemical Physics. 148, 18, 184201.

    Research output: Contribution to journalArticle

  17. Anomalous surface behavior of hydrated guanidinium ions due to ion pairing

    Ekholm, V., Vazdar, M., Mason, P. E., Bialik, E., Walz, M. M., Gunnar Öhrwall, Werner, J., Rubensson, J. E., Jungwirth, P. & Björneholm, O., 2018 Apr 14, In : Journal of Chemical Physics. 148, 14, 144508.

    Research output: Contribution to journalArticle

  18. Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

    Banchio, A. J., Heinen, M., Peter Holmqvist & Nägele, G., 2018 Apr 7, In : Journal of Chemical Physics. 148, 13, 134902.

    Research output: Contribution to journalArticle

  19. Cumulant expansions for measuring water exchange using diffusion MRI

    Ning, L., Markus Nilsson, Lasič, S., Westin, C. F. & Rathi, Y., 2018 Feb 21, In : Journal of Chemical Physics. 148, 7, 074109.

    Research output: Contribution to journalArticle

  20. A theoretical and experimental benchmark study of core-excited states in nitrogen

    Myhre, R. H., Wolf, T. J. A., Cheng, L., Nandi, S., Coriani, S., Gühr, M. & Koch, H., 2018 Feb 14, In : Journal of Chemical Physics. 148, 6, 064106.

    Research output: Contribution to journalArticle

  21. Markov modeling of peptide folding in the presence of protein crowders

    Daniel Nilsson, Mohanty, S. & Anders Irbäck, 2018 Feb 7, In : Journal of Chemical Physics. 148, 5, 055101.

    Research output: Contribution to journalArticle

  22. New compact density matrix averaged ANO basis sets for relativistic calculations

    Per Olof Widmark, J. Patrick Zobel, Vysotskiy, V. P., Tsuchiya, T. & Valera Veryazov, 2018, In : Journal of Chemical Physics. 149, 19, 194102.

    Research output: Contribution to journalArticle

  23. 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, In : Journal of Chemical Physics. 149, 21, 215101.

    Research output: Contribution to journalArticle

  24. Coarse-grained model of titrating peptides interacting with lipid bilayers

    Giulio Tesei, Vazdar, M. & Mikael Lund, 2018, In : The Journal of chemical physics. 149, 24, 244108.

    Research output: Contribution to journalArticle

  25. Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region

    Berholts, M., Myllynen, H., Kooser, K., Itälä, E., Granroth, S., Levola, H., Laksman, J., Oghbaiee, S., Oostenrijk, B., Nõmmiste, E. & Kukk, E., 2017 Nov 21, In : Journal of Chemical Physics. 147, 19, 194302.

    Research output: Contribution to journalArticle

  26. Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor

    O'Shea, J. N., Handrup, K., Temperton, R. H., Gibson, A. J., Nicolaou, A. & Jaouen, N., 2017 Oct 7, In : Journal of Chemical Physics. 147, 13, 134705.

    Research output: Contribution to journalArticle

  27. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Multi-spin systems

    Chang, Z. & Bertil Halle, 2017 Aug 28, In : Journal of Chemical Physics. 147, 8, 084203.

    Research output: Contribution to journalArticle

  28. Adsorption and charge transfer interactions of bi-isonicotinic acid on Ag(111)

    Temperton, R. H., Gibson, A. J., Handrup, K. & O'Shea, J. N., 2017 Aug 7, In : Journal of Chemical Physics. 147, 5, 054703.

    Research output: Contribution to journalArticle

  29. Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera

    Amini, K., Boll, R., Lauer, A., Burt, M., Lee, J. W. L., Christensen, L., Brauβe, F., Mullins, T., Savelyev, E., Ablikim, U., Berrah, N., Bomme, C., Düsterer, S., Erk, B., Höppner, H., Johnsson, P., Kierspel, T., Krecinic, F., Küpper, J., Müller, M. & 16 othersMüller, E., Redlin, H., Rouzée, A., Schirmel, N., Thøgersen, J., Techert, S., Toleikis, S., Treusch, R., Trippel, S., Ulmer, A., Wiese, J., Vallance, C., Rudenko, A., Stapelfeldt, H., Brouard, M. & Rolles, D., 2017 Jul 7, In : Journal of Chemical Physics. 147, 1, 013933.

    Research output: Contribution to journalArticle

  30. Competition between weak OH·π and CH·O hydrogen bonds: THz spectroscopy of the C2H2 - H2O and C2H4 - H2O complexes

    Andersen, J., Heimdal, J., Nelander, B. & Wugt Larsen, R., 2017 May 21, In : Journal of Chemical Physics. 146, 19, 194302.

    Research output: Contribution to journalArticle

  31. Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids

    Lu, H., Li, B., Nordholm, S., Woodward, C. E. & Jan Forsman, 2016 Dec 21, In : Journal of Chemical Physics. 145, 23, 234510.

    Research output: Contribution to journalArticle

  32. Electronic ground state of Ni 2 +

    Zamudio-Bayer, V., Lindblad, R., Bülow, C., Leistner, G., Terasaki, A., Issendorff, B. V. & Lau, J. T., 2016 Nov 21, In : Journal of Chemical Physics. 145, 19, 194302.

    Research output: Contribution to journalArticle

  33. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

    Chang, Z. & Bertil Halle, 2016 Jul 21, In : Journal of Chemical Physics. 145, 3, 034202.

    Research output: Contribution to journalArticle

  34. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

    Chernenkaya, A., Morherr, A., Backes, S., Popp, W., Witt, S., Kozina, X., Nepijko, S. A., Bolte, M., Medjanik, K., G. Öhrwall, Krellner, C., Baumgarten, M., Elmers, H. J., Schönhense, G., Jeschke, H. O. & Valentí, R., 2016 Jul 21, In : Journal of Chemical Physics. 145, 3, 034702.

    Research output: Contribution to journalArticle

  35. Analytical correlation functions for motion through diffusivity landscapes

    Felix Roosen-Runge, Bicout, D. J. & Barrat, J. L., 2016 May 28, In : Journal of Chemical Physics. 144, 20, 204109.

    Research output: Contribution to journalArticle

  36. Peptide folding in the presence of interacting protein crowders

    Bille, A., Mohanty, S. & Anders Irbäck, 2016 May 7, In : Journal of Chemical Physics. 144, 17, 175105.

    Research output: Contribution to journalArticle

  37. The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

    Skinner, L. B., Galib, M., Fulton, J. L., Mundy, C. J., Parise, J. B., Van-Thai Pham, Schenter, G. K. & Benmore, C. J., 2016 Apr 7, In : Journal of Chemical Physics. 144, 13, 134504.

    Research output: Contribution to journalArticle

  38. Iron phthalocyanine on Cu(111): Coverage-dependent assembly and symmetry breaking, temperature-induced homocoupling, and modification of the adsorbate-surface interaction by annealing.

    Snezhkova, O., Bischoff, F., He, Y., Wiengarten, A., Chaudhary, S., Niclas Johansson, Karina Schulte, Jan Knudsen, Barth, J. V., Seufert, K., Auwärter, W. & Joachim Schnadt, 2016, In : Journal of Chemical Physics. 144, 9, 094702.

    Research output: Contribution to journalArticle

  39. Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes.

    Andersen, J., Heimdal, J. & Wugt Larsen, R., 2015, In : Journal of Chemical Physics. 143, 22, 224315.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  41. Coherence and population dynamics of chlorophyll excitations in FCP complex: Two-dimensional spectroscopy study.

    Butkus, V., Gelzinis, A., Augulis, R., Gall, A., Büchel, C., Robert, B., Donatas Zigmantas, Valkunas, L. & Abramavicius, D., 2015, In : Journal of Chemical Physics. 142, 21, 212414.

    Research output: Contribution to journalArticle

  42. X-ray emission spectroscopy of bulk liquid water in "no-man's land".

    Sellberg, J. A., McQueen, T. A., Laksmono, H., Schreck, S., Beye, M., DePonte, D. P., Kennedy, B., Nordlund, D., Sierra, R. G., Schlesinger, D., Tokushima, T., Zhovtobriukh, I., Eckert, S., Segtnan, V. H., Ogasawara, H., Kubicek, K., Techert, S., Bergmann, U., Dakovski, G. L., Schlotter, W. F. & 6 othersHarada, Y., Bogan, M. J., Wernet, P., Föhlisch, A., Pettersson, L. G. M. & Nilsson, A., 2015, In : Journal of Chemical Physics. 142, 4, 044505.

    Research output: Contribution to journalArticle

  43. How nanochannel confinement affects the DNA melting transition within the Poland-Scheraga model.

    Reiter-Schad, M., Werner, E., Jonas Tegenfeldt, Mehlig, B. & Tobias Ambjörnsson, 2015, In : Journal of Chemical Physics. 143, 11, 115101.

    Research output: Contribution to journalArticle

  44. 1D self-assembly of chemisorbed thymine on Cu(110) driven by dispersion forces.

    Temprano, I., Thomas, G., Haq, S., Dyer, M. S., Latter, E. G., Darling, G. R., Per Uvdal & Raval, R., 2015, In : Journal of Chemical Physics. 142, 10, 101916.

    Research output: Contribution to journalArticle

  45. Model-free estimation of the effective correlation time for C-H bond reorientation in amphiphilic bilayers: (1)H-(13)C solid-state NMR and MD simulations.

    Ferreira, T., Ollila, S., Pigliapochi, R., Dabkowska, A. & Daniel Topgaard, 2015, In : Journal of Chemical Physics. 142, 4, 044905.

    Research output: Contribution to journalArticle

  46. Ions confined in spherical dielectric cavities modeled by a splitting field-theory.

    Lue, L. & Linse, P., 2015, In : Journal of Chemical Physics. 142, 14, 144902.

    Research output: Contribution to journalArticle

  47. 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, In : Journal of Chemical Physics. 143, 11, 114305.

    Research output: Contribution to journalArticle

  48. Direct summation of dipole-dipole interactions using the Wolf formalism

    Stenqvist, B., Trulsson, M., Abrikossov, A. & Mikael Lund, 2015, In : Journal of Chemical Physics. 143, 1, 014109.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  50. Equilibrium simulation of trp-cage in the presence of protein crowders.

    Bille, A., Linse, B., Mohanty, S. & Anders Irbäck, 2015, In : Journal of Chemical Physics. 143, 17, 175102.

    Research output: Contribution to journalArticle

  51. Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.

    Andersen, J., Heimdal, J., Mahler, D. W., Nelander, B. & Wugt Larsen, R., 2014, In : Journal of Chemical Physics. 140, 9, 091103.

    Research output: Contribution to journalArticle

  52. 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, In : Journal of Chemical Physics. 140, 20, 204321.

    Research output: Contribution to journalArticle

  53. 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, In : Journal of Chemical Physics. 141, 17, 174314.

    Research output: Contribution to journalArticle

  54. Non-Markovian effects in the first-passage dynamics of obstructed tracer particle diffusion in one-dimensional systems.

    Forsling, R., Sanders, L., Tobias Ambjörnsson & Lizana, L., 2014, In : Journal of Chemical Physics. 141, 9, 094902.

    Research output: Contribution to journalArticle

  55. Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations.

    Mohanty, P., Paloli, D., Jerome Crassous, Zaccarelli, E. & Peter Schurtenberger, 2014, In : Journal of Chemical Physics. 140, 9, 094901.

    Research output: Contribution to journalArticle

  56. Hybrid Monte Carlo with non-uniform step size

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

    Research output: Contribution to journalArticle

  57. Dielectric response from lattices of dipoles with fixed orientation.

    Thuresson, A. & Gunnar Karlström, 2014, In : Journal of Chemical Physics. 141, 23, 234505.

    Research output: Contribution to journalArticle

  58. Tuning the smooth particle mesh Ewald sum: Application on ionic solutions and dipolar fluids

    Linse, B. & Linse, P., 2014, In : Journal of Chemical Physics. 141, 18, 184114.

    Research output: Contribution to journalArticle

  59. Topological effects on capsomer-polyion co-assembly

    Zhang, R. & Linse, P., 2014, In : Journal of Chemical Physics. 140, 24, 244903.

    Research output: Contribution to journalArticle

  60. Alloying and oxidation of in situ produced core-shell Al@Yb nanoalloy particles-An "on-the-fly" study.

    Zhang, C., Andersson, T., Mikko-Heikki Mikkelä, Mårsell, E., Björneholm, O., Xu, X., Maxim Tchaplyguine & Liu, Z., 2014, In : Journal of Chemical Physics. 141, 8, 084302.

    Research output: Contribution to journalArticle

  61. Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules.

    Van den Bossche, M., Martin, N., Johan Gustafson, Hakanoglu, C., Weaver, J. F., Edvin Lundgren & Grönbeck, H., 2014, In : Journal of Chemical Physics. 141, 3, 034706.

    Research output: Contribution to journalArticle

  62. Unraveling the nature of coherent beatings in chlorosomes.

    Dostal, J., Mančal, T., Vácha, F., Pšenčík, J. & Donatas Zigmantas, 2014, In : Journal of Chemical Physics. 140, 11, 115103.

    Research output: Contribution to journalArticle

  63. Exact evaluation of the depletion force between nanospheres in a polydisperse polymer fluid under Θ conditions.

    Wang, H., Woodward, C. E. & Jan Forsman, 2014, In : Journal of Chemical Physics. 140, 19, 194903.

    Research output: Contribution to journalArticle

  64. Green's function for a spherical dielectric discontinuity and its application to simulation

    Linse, P. & Lue, L., 2014, In : Journal of Chemical Physics. 140, 4, 044903.

    Research output: Contribution to journalArticle

  65. Equation of state for Eu-doped SrSi2O2N2

    Ermakova, O., Paszkowicz, W., Kaminska, A., Barzowska, J., Szczodrowski, K., Grinberg, M., Minikayev, R., Nowakowska, M., Stefan Carlson, Li, G., Liu, R-S. & Suchocki, A., 2014, In : Journal of Chemical Physics. 141, 1, 014705.

    Research output: Contribution to journalArticle

  66. Suppression of the molecular ultra-fast dissociation in bromomethane clusters.

    Rander, T., Lindblad, A., Bradeanu, I., Gunnar Öhrwall, Svensson, S. & Björneholm, O., 2014, In : Journal of Chemical Physics. 141, 22, 224305.

    Research output: Contribution to journalArticle

  67. Carbon dioxide ion dissociations after inner shell excitation and ionization: The origin of site-specific effects.

    Eland, J. H. D., Zagorodskikh, S., Squibb, R. J., Mucke, M., Stacey Ristinmaa Sörensen & Feifel, R., 2014, In : Journal of Chemical Physics. 140, 18, 184305.

    Research output: Contribution to journalArticle

  68. Ion-pairing in aqueous CaCl2 and RbBr solutions: Simultaneous structural refinement of XAFS and XRD data

    Pham, V-T. & Fulton, J. L., 2013 Jan 28, In : Journal of Chemical Physics. 138, 4, 044201.

    Research output: Contribution to journalArticle

  69. Icosahedral capsid formation by capsomers and short polyions.

    Zhang, R. & Linse, P., 2013, In : Journal of Chemical Physics. 138, 15, 154901.

    Research output: Contribution to journalArticle

  70. Solvation at nanoscale: Alkali-halides in water clusters

    Partanen, L., Mikkela, M-H., Huttula, M., Maxim Tchaplyguine, Zhang, C., Andersson, T. & Bjorneholm, O., 2013, In : Journal of Chemical Physics. 138, 4, 044301.

    Research output: Contribution to journalArticle

  71. Colloidal gelation with variable attraction energy

    Zaccone, A., Jerome Crassous & Ballauff, M., 2013, In : Journal of Chemical Physics. 138, 10, 104908.

    Research output: Contribution to journalArticle

  72. Core-shell structure disclosed in self-assembled Cu-Ag nanoalloy particles.

    Maxim Tchaplyguine, Andersson, T., Zhang, C. & Björneholm, O., 2013, In : Journal of Chemical Physics. 138, 10, 104303.

    Research output: Contribution to journalArticle

  73. The photoelectron angular distribution of water clusters

    Zhang, C., Andersson, T., Foerstel, M., Mucke, M., Arion, T., Maxim Tchaplyguine, Bjorneholm, O. & Hergenhahn, U., 2013, In : Journal of Chemical Physics. 138, 23, 234306.

    Research output: Contribution to journalArticle

  74. Perspective: Coulomb fluids-Weak coupling, strong coupling, in between and beyond

    Naji, A., Kanduc, M., Jan Forsman & Podgornik, R., 2013, In : Journal of Chemical Physics. 139, 15

    Research output: Contribution to journalArticle

  75. The coupling between translation and rotation for monomeric water in noble gas matrices.

    Ceponkus, J., Per Uvdal & Nelander, B., 2013, In : Journal of Chemical Physics. 138, 24, 244305.

    Research output: Contribution to journalArticle

  76. Grain boundary melting in ice

    Thomson, E. S., Hansen-Goos, H., Wettlaufer, J. S. & Wilen, L. A., 2013, In : Journal of Chemical Physics. 138, 12, p. 124707-124707

    Research output: Contribution to journalArticle

  77. Many-body interactions between particles in a polydisperse polymer fluid

    Woodward, C. E. & Jan Forsman, 2012, In : Journal of Chemical Physics. 136, 8

    Research output: Contribution to journalArticle

  78. Free volume dilatation in polymers by ortho-positronium.

    Winberg, P., Eldrup, M. & Maurer, F., 2012, In : Journal of Chemical Physics. 136, 24, 244902.

    Research output: Contribution to journalArticle

  79. Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.

    Qvist, J., Mattea, C., Persson Sunde, E. & Bertil Halle, 2012, In : Journal of Chemical Physics. 136, 20, 204505.

    Research output: Contribution to journalArticle

  80. 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, In : Journal of Chemical Physics. 136, 10, 104303.

    Research output: Contribution to journalArticle

  81. Size selective spectroscopy of Se microclusters

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

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  84. Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

    Nilson, K., Ahlund, J., Shariati, M. -N., Schiessling, J., Palmgren, P., Brena, B., Gothelid, E., Franz Hennies, Huismans, Y., Evangelista, F., Rudolf, P., Gothelid, M., Mårtensson, N. & Puglia, C., 2012, In : Journal of Chemical Physics. 137, 4

    Research output: Contribution to journalArticle

  85. Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110)

    Yu, S., Ahmadi, S., Sun, C., Adibi, P. T. Z., Chow, W., Pietzsch, A. & Gothelid, M., 2012, In : Journal of Chemical Physics. 136, 15

    Research output: Contribution to journalArticle

  86. Density functional theory for Yukawa fluids

    Hatlo, M. M., Banerjee, P., Jan Forsman & Lue, L., 2012, In : Journal of Chemical Physics. 137, 6, 064115.

    Research output: Contribution to journalArticle

  87. The electronic structure of free aluminum clusters: Metallicity and plasmons

    Andersson, T., Zhang, C., Maxim Tchaplyguine, Svensson, S., Martensson, N. & Bjorneholm, O., 2012, In : Journal of Chemical Physics. 136, 20

    Research output: Contribution to journalArticle

  88. Direct measurement of S-branch N(2)-H(2) Raman linewidths using time-resolved pure rotational coherent anti-Stokes Raman spectroscopy.

    Bohlin, A., Nordström, E., Patterson, B. D., Per-Erik Bengtsson & Kliewer, C. J., 2012, In : Journal of Chemical Physics. 137, 7, 074302.

    Research output: Contribution to journalArticle

  89. Influence of structure in heterodyne electrophoretic light scattering.

    Medebach, M., 2012, In : Journal of Chemical Physics. 136, 4, 044201.

    Research output: Contribution to journalArticle

  90. 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, In : Journal of Chemical Physics. 134, 11, 114711.

    Research output: Contribution to journalArticle

  91. On the structure of the matrix isolated water trimer.

    Ceponkus, J., Per Uvdal & Nelander, B., 2011, In : Journal of Chemical Physics. 134, 6, 064309.

    Research output: Contribution to journalArticle

  92. Dissimilar bouncy walkers

    Lomholt, M. A., Lizana, L. & Tobias Ambjörnsson, 2011, In : Journal of Chemical Physics. 134, 4, 045101.

    Research output: Contribution to journalArticle

  93. Communication: Delayed asymmetric Coulomb fission of molecular clusters: Application of a dielectric liquid-drop model.

    Wu, G., Chen, X., Stace, A. J. & Linse, P., 2011, In : Journal of Chemical Physics. 134, 3, 031103.

    Research output: Contribution to journalArticle

  94. 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, In : Journal of Chemical Physics. 134, 11, 114710.

    Research output: Contribution to journalArticle

  95. Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

    Lue, L. & Linse, P., 2011, In : Journal of Chemical Physics. 135, 22, 224508.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  97. Ionic bonding in free nanoscale NaCl clusters as seen by photoelectron spectroscopy

    Zhang, C., Andersson, T., Svensson, S., Bjorneholm, O., Huttula, M., Mikkela, M-H., Maxim Tchaplyguine & Gunnar Öhrwall, 2011, In : Journal of Chemical Physics. 134, 12, 124507.

    Research output: Contribution to journalArticle

  98. Mutation-induced fold switching among lattice proteins.

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

    Research output: Contribution to journalArticle

  99. Plasmon single- and multi-quantum excitation in free metal clusters as seen by photoelectron spectroscopy.

    Andersson, T., Zhang, C., Aldana Rosso, Bradeanu, I., Legendre, S., Canton, S., Maxim Tchaplyguine, Gunnar Öhrwall, Stacey Ristinmaa Sörensen, Svensson, S., Mårtensson, N. & Björneholm, O., 2011, In : Journal of Chemical Physics. 134, 9, 094511.

    Research output: Contribution to journalArticle

  100. Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.

    Qvist, J., Schober, H. & Bertil Halle, 2011, In : Journal of Chemical Physics. 134, 14, 144508.

    Research output: Contribution to journalArticle

  101. Charge transfer between the Au(111) surface and adsorbed C-60: Resonant photoemission and new core-hole decay channels

    Britton, A. J., Rienzo, A., O'Shea, J. N. & Karina Schulte, 2010, In : Journal of Chemical Physics. 133, 9

    Research output: Contribution to journalArticle

  102. Acceptor switching and axial rotation of the water dimer in matrices, observed by infrared spectroscopy.

    Ceponkus, J., Per Uvdal & Nelander, B., 2010, In : Journal of Chemical Physics. 133, 7, 074301.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  104. Sulfur K-edge photofragmentation of ethylene sulfide

    Stolte, W. C. & Gunnar Öhrwall, 2010, In : Journal of Chemical Physics. 133, 1

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  106. Bulk simulation of polar liquids in spherical symmetry.

    Joakim Stenhammar, Linse, P. & Gunnar Karlström, 2010, In : Journal of Chemical Physics. 132, 10, 104507.

    Research output: Contribution to journalArticle

  107. X-ray absorption and photoemission spectroscopy of zinc protoporphyrin adsorbed on rutile TiO2(110) prepared by in situ electrospray deposition

    Rienzo, A., Mayor, L. C., Magnano, G., Satterley, C. J., Ataman, E., Joachim Schnadt, Karina Schulte & O'Shea, J. N., 2010, In : Journal of Chemical Physics. 132, 8

    Research output: Contribution to journalArticle

  108. Valence photoelectron spectroscopy of N-2 and CO: Recoil-induced rotational excitation, relative intensities, and atomic orbital composition of molecular orbitals

    Thomas, T. D., Kukk, E., Ouchi, T., Yamada, A., Fukuzawa, H., Ueda, K., Puettner, R., Higuchi, I., Tamenori, Y., Asahina, T., Kuze, N., Kato, H., Hoshino, M., Tanaka, H., Lindblad, A. & Saethre, L. J., 2010, In : Journal of Chemical Physics. 133, 17, 174312.

    Research output: Contribution to journalArticle

  109. Basis set representation of the electron density at an atomic nucleus

    Mastalerz, R., Per-Olof Widmark, Roos, B., Lindh, R. & Reiher, M., 2010, In : Journal of Chemical Physics. 133, 14, 144111.

    Research output: Contribution to journalArticle

  110. Weakly chirped pulses in frequency resolved coherent spectroscopy.

    Christensson, N., Avlasevich, Y., Arkady Yartsev, Müllen, K., Torbjörn Pascher & Tönu Pullerits, 2010, In : Journal of Chemical Physics. 132, 17, p. 174508-1-174508-10

    Research output: Contribution to journalArticle

  111. Simulations of high-dielectric Stockmayer fluids in hyperspherical geometry.

    Martin Trulsson, 2010, In : Journal of Chemical Physics. 133, 17, 174105.

    Research output: Contribution to journalArticle

  112. Adsorption geometry, molecular interaction, and charge transfer of triphenylamine-based dye on rutile TiO2(110)

    Yu, S., Ahmadi, S., Zuleta, M., Tian, H., Karina Schulte, Pietzsch, A., Franz Hennies, Weissenrieder, J., Yang, X. & Gothelid, M., 2010, In : Journal of Chemical Physics. 133, 22, 224704.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  114. Double-quantum two-dimensional electronic spectroscopy of a three-level system: Experiments and simulations

    Nemeth, A., Milota, F., Mancal, T., Tönu Pullerits, Sperling, J., Hauer, J., Kauffmann, H. F. & Christensson, N., 2010, In : Journal of Chemical Physics. 133, 9

    Research output: Contribution to journalArticle

  115. Depletion interaction between spheres in an ideal equilibrium polymer fluid: Exact asymptotic results

    Woodward, C. E. & Jan Forsman, 2010, In : Journal of Chemical Physics. 133, 15, 154902.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  117. Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossover complexes

    Gawelda, W., Van Der Veen, R. M., Grolimund, D., Abela, R., Chergui, M., Bressler, C. & Van-Thai Pham, 2009 Apr 8, In : Journal of Chemical Physics. 130, 12, 124520.

    Research output: Contribution to journalArticle

  118. Electric multipole moment fluctuations in polar liquids.

    Joakim Stenhammar, Linse, P., Per-Åke Malmqvist & Gunnar Karlström, 2009, In : Journal of Chemical Physics. 130, 12, 124521.

    Research output: Contribution to journalArticle

  119. Systematic truncation of the virtual space in multiconfigurational perturbation theory

    Aquilante, F., Todorova, T. K., Gagliardi, L., Pedersen, T. & Roos, B., 2009, In : Journal of Chemical Physics. 131, 3

    Research output: Contribution to journalArticle

  120. 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, In : Journal of Chemical Physics. 131, 1

    Research output: Contribution to journalArticle

  121. Bubble merging in breathing DNA as a vicious walker problem in opposite potentials.

    Pedersen, J., Hansen, M. S., Novotný, T., Tobias Ambjörnsson & Metzler, R., 2009, In : Journal of Chemical Physics. 130, 16, 164117.

    Research output: Contribution to journalArticle

  122. Probing the strength of the system-bath interaction by three-pulse photon echoes.

    Christensson, N., Dietzek, B., Arkady Yartsev & Tönu Pullerits, 2009, In : Journal of Chemical Physics. 130, 2, 024510.

    Research output: Contribution to journalArticle

  123. Fragmentation properties of three-membered heterocyclic molecules by partial ion yield spectroscopy: C2H4O and C2H4S

    Stolte, W. C., Dumitriu, I., Yu, S. -W., Gunnar Öhrwall, Piancastelli, M. N. & Lindle, D. W., 2009, In : Journal of Chemical Physics. 131, 17, 174306.

    Research output: Contribution to journalArticle

  124. On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.

    Pedersen, T., Kongsted, J., Crawford, T. D. & Ruud, K., 2009, In : Journal of Chemical Physics. 130, 3, 034310.

    Research output: Contribution to journalArticle

  125. Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface

    Ottosson, N., Vacha, R., Aziz, E. F., Pokapanich, W., Eberhardt, W., Svensson, S., Gunnar Öhrwall, Jungwirth, P., Bjorneholm, O. & Winter, B., 2009, In : Journal of Chemical Physics. 131, 12

    Research output: Contribution to journalArticle

  126. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

    Aquilante, F., Gagliardi, L., Pedersen, T. & Lindh, R., 2009, In : Journal of Chemical Physics. 130, 15

    Research output: Contribution to journalArticle

  127. Density functional theories of surface interactions in salt solutions

    Jan Forsman, 2009, In : Journal of Chemical Physics. 130, 6

    Research output: Contribution to journalArticle

  128. Surface enhanced Raman scattering of pyridine adsorbed on Au@Pd core/shell nanoparticles

    Yang, Z., Li, Y., Li, Z., Wu, D., Kang, J., Xu, H. & Sun, M., 2009, In : Journal of Chemical Physics. 130, 23, 234705.

    Research output: Contribution to journalArticle

  129. 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, In : Journal of Chemical Physics. 131, 21, 214709.

    Research output: Contribution to journalArticle

  130. 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, In : Journal of Chemical Physics. 131, 24, p. 244305-1-244305-4

    Research output: Contribution to journalArticle

  131. A dose dependence study of O-2 adsorbed on large Ar clusters

    Rander, T., Lindblad, A., Lundwall, M., Maxim Tchaplyguine, Ohrwall, G., Svensson, S. & Bjorneholm, O., 2009, In : Journal of Chemical Physics. 130, 22

    Research output: Contribution to journalArticle

  132. Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach

    Vrbka, L., Mikael Lund, Kalcher, I., Dzubiella, J., Netz, R. R. & Kunz, W., 2009, In : Journal of Chemical Physics. 131, 15

    Research output: Contribution to journalArticle

  133. Experimental investigation of the Rb-85(2) a (3)Sigma(+)(u) triplet ground state: Multiparameter Morse long range potential analysis

    Beser, B., Sovkov, V. B., Bai, J., Ahmed, E. H., Tsai, C. C., Xie, F., Li, L., Ivanov, V. S. & Lyyra, M., 2009, In : Journal of Chemical Physics. 131, 9

    Research output: Contribution to journalArticle

  134. Adsorption of intact methanol on Ru(0001)

    Gazdzicki, P., Per Uvdal & Jakob, P., 2009, In : Journal of Chemical Physics. 130, 22, 224703.

    Research output: Contribution to journalArticle

  135. An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene

    Chen, S-F., Liu, F-Y. & Liu, Y-J., 2009, In : Journal of Chemical Physics. 131, 12

    Research output: Contribution to journalArticle

  136. Dissociation of water on oxygen-covered Rh{111}

    Shavorskiy, A., Eralp, T., Ataman, E., Isvoranu, C., Joachim Schnadt, Andersen, J. N. & Held, G., 2009,