Journal of Chemical Physics, 0021-9606

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  1. 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

  2. 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

  3. On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.

    Aidas, K., Mo̸gelho̸j, A., Elna J K Nilsson, Johnson, M. S., Mikkelsen, K. V., Christiansen, O., Pär Söderhjelm & Kongsted, J., 2008, In : Journal of Chemical Physics. 128, 19, p. 194503-1-194503-15

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  5. 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

  6. 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 others, Journel, L., Küpper, J., Lahl, J., Lee, J. W. L., Maclot, S., 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

  7. Diffusion of two particles with a finite interaction potential in one dimension

    Tobias Ambjörnsson & Silbey, R. J., 2008 Oct 28, In : The Journal of chemical physics. 129, 16, p. 165103

    Research output: Contribution to journalArticle

  8. Single-file dynamics with different diffusion constants

    Tobias Ambjörnsson, Lizana, L., Lomholt, M. A. & Silbey, R. J., 2008 Nov 14, In : The Journal of chemical physics. 129, 18, 185106.

    Research output: Contribution to journalArticle

  9. Charged polymer membrane translocation

    T. Ambjörnsson, Apell, S. P., Konkoli, Z., Di Marzio, E. A. & Kasianowicz, J. J., 2002 Aug 22, In : The Journal of chemical physics. 117, 8, p. 4063-4073

    Research output: Contribution to journalArticle

  10. Nature of polarized excitons

    T. Ambjörnsson & Apell, S. P., 2001 Feb 22, In : The Journal of chemical physics. 114, 8, p. 3365-3372

    Research output: Contribution to journalArticle

  11. 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 others, Müller, 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. Study of water dynamics and distances in paramagnetic solids by variable-temperature two-dimensional H-2 NMR spectroscopy

    Antonijevic, S. & Persson Sunde, E., 2007, In : Journal of Chemical Physics. 126, 1

    Research output: Contribution to journalArticle

  19. 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

  20. 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

  21. A theoretical investigation of valence and Rydberg electronic states of acrolein

    Aquilante, F., Barone, V. & Roos, B., 2003, In : Journal of Chemical Physics. 119, 23, p. 12323-12334

    Research output: Contribution to journalArticle

  22. 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

  23. Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

    Aquilante, F., Pedersen, T., Lindh, R., Roos, B., Sánchez de Merás, A. & Koch, H., 2008, In : Journal of Chemical Physics. 129, 2, p. 024113-1-024113-8

    Research output: Contribution to journalArticle

  24. Unbiased auxiliary basis sets for accurate two-electron integral approximations

    Aquilante, F., Lindh, R. & Pedersen, T., 2007, In : Journal of Chemical Physics. 127, 11

    Research output: Contribution to journalArticle

  25. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

    Aquilante, F., Pedersen, T. & Lindh, R., 2007, In : Journal of Chemical Physics. 126, 19

    Research output: Contribution to journalArticle

  26. Analytic derivatives for the Cholesky representation of the two-electron integrals.

    Aquilante, F., Lindh, R. & Pedersen, T., 2008, In : Journal of Chemical Physics. 129, 3, p. 034106-1-034106-7

    Research output: Contribution to journalArticle

  27. Nanosecond and femtosecond probing of the dynamics of the UV-photodissociation of perfluoroethyliodide C2F5I

    Baklanov, A. V., Bogdanchikov, G. A., Aldener, M., Sassenberg, U. & Persson, A., 2001, In : Journal of Chemical Physics. 115, 24, p. 11157-11165

    Research output: Contribution to journalArticle

  28. 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

  29. 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

  30. Potential surfaces and delocalization of excitons in dimers

    Beenken, W., Dahlbom, M., Kjellberg, P. & Tönu Pullerits, 2002, In : Journal of Chemical Physics. 117, 12, p. 5810-5820

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  32. 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

  33. 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

  34. 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

  35. 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

  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. 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

  38. 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

  39. 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

  40. Study of the dissociation of nitrous oxide following resonant excitation of the nitrogen and oxygen K-shells.

    Céolin, D., Travnikova, O., Bao, Z., Piancastelli, M. N., Tanaka, T., Hoshino, M., Kato, H., Tanaka, H., Harries, J. R., Tamenori, Y., Prümper, C., Lischke, T., Liu, X-J. & Ueda, K., 2008, In : Journal of Chemical Physics. 128, 2, p. 024306-9 pp

    Research output: Contribution to journalArticle

  41. 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

  42. 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

  43. 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

  44. Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.

    Ceponkus, J., Per Uvdal & Nelander, B., 2008, In : Journal of Chemical Physics. 129, 19, 194306.

    Research output: Contribution to journalArticle

  45. 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

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O

    Christiansen, O., Ruden, TA., Ruud, K. & Helgaker, T., 2002, In : Journal of Chemical Physics. 116, 19, p. 8334-8342

    Research output: Contribution to journalArticle

  53. Linear scaling multireference singles and doubles configuration interaction.

    Chwee, T. S., Szilva, A. B., Lindh, R. & Carter, E. A., 2008, In : Journal of Chemical Physics. 128, 22, p. 224106-224106-9

    Research output: Contribution to journalArticle

  54. On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS.

    Coriani, S., Halkier, A., Jonsson, D., Gauss, J., Rizzo, A. & Christiansen, O., 2003, In : Journal of Chemical Physics. 118, 16, p. 7329-7339

    Research output: Contribution to journalArticle

  55. 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

  56. Ultrafast charge transfer and atomic orbital polarization

    Deppe, M., Foehlisch, A., Franz Hennies, Sanchez-Portal, D., Echenique, P. M. & Wurth, W., 2007, In : Journal of Chemical Physics. 127, 17

    Research output: Contribution to journalArticle

  57. Modeling of DNA compaction by polycations

    Dias, R., Pais, A. A. C. C., Miguel, M. & Björn Lindman, 2003, In : Journal of Chemical Physics. 119, 15, p. 8150-8157

    Research output: Contribution to journalArticle

  58. 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

  59. 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

  60. 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

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

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

    Research output: Contribution to journalArticle

  62. A 1 : 1 complex between a hydroxyl radical and ozone

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

    Research output: Contribution to journalLetter

  63. 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

  64. Monte Carlo update for chain molecules: Biased Gaussian steps in torsional space

    Favrin, G., Anders Irbäck & Sjunnesson, F., 2001, In : Journal of Chemical Physics. 114, 8, p. 8154-8158

    Research output: Contribution to journalArticle

  65. Probing the valence character of O-1s -> Rydberg excited O-2 by participator Auger decay measurements and partial ion yield spectroscopy following x-ray absorption

    Feifel, R., Tanaka, T., Kitajima, M., Tanaka, H., De Fanis, A., Sankari, R., Karlsson, L., Stacey Ristinmaa Sörensen, Piancastelli, M-N., Prumper, G., Hergenhahn, U. & Ueda, K., 2007, In : Journal of Chemical Physics. 126, 17, 174304.

    Research output: Contribution to journalArticle

  66. X-ray absorption and resonant Auger spectroscopy of O(2) in the vicinity of the O 1s-->sigma(*) resonance: Experiment and theory.

    Feifel, R., Velkov, Y., Carravetta, V., Angeli, C., Cimiraglia, R., Sałek, P., Gel'mukhanov, F., Stacey Ristinmaa Sörensen, Piancaśtelli, M. N., De Fanis, A., Okada, K., Kitajima, M., Tanaka, T., Tanaka, H. & Ueda, K., 2008, In : Journal of Chemical Physics. 128, 6, 064304.

    Research output: Contribution to journalArticle

  67. 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

  68. 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

  69. 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

  70. An improved density functional description of hard sphere polymer fluids at low density.

    Jan Forsman & Woodward, C. E., 2003, In : Journal of Chemical Physics. 119, 4, p. 1889-1892

    Research output: Contribution to journalArticle

  71. 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

  72. Density functional theories of surface interactions in salt solutions

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

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  74. 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

  75. 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

  76. 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

  77. 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

  78. 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

  79. Size dependent fragmentation of argon clusters in the soft x-ray ionization regime.

    Mathieu Gisselbrecht, Lindgren, A., Burmeister, F., Maxim Tchaplyguine, Ohrwall, G., Lundin, M., de Brito, A. N., Svensson, S., Björneholm, O. & Stacey Ristinmaa Sörensen, 2008, In : Journal of Chemical Physics. 128, 4, 044317.

    Research output: Contribution to journalArticle

  80. 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

  81. Conformational Disorder and Energy Migration in MEH-PPV with Partially Broken Conjugation.

    Grage, M., Wood, P. W., Ruseckas, A., Tönu Pullerits, Mitchell, W., Burn, P. L., Samuel, I. D. W. & Villy Sundström, 2003, In : Journal of Chemical Physics. 118, 16, p. 7644-7650

    Research output: Contribution to journalArticle

  82. Exciton diffusion and relaxation in methyl-substituted polyparaphenylene polymer films

    Gulbinas, V., Mineviciute, I., Hertel, D., Wellander, R., Arkady Yartsev & Villy Sundström, 2007, In : Journal of Chemical Physics. 127, 14

    Research output: Contribution to journalArticle

  83. 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

  84. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections

    Hald, K., Jorgensen, P., Christiansen, O. & Koch, H., 2002, In : Journal of Chemical Physics. 116, 14, p. 5963-5970

    Research output: Contribution to journalArticle

  85. A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.

    Hansen, M. B., Christiansen, O., Toffoli, D. & Kongsted, J., 2008, In : Journal of Chemical Physics. 128, 17, p. 174106-1-174106-14

    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. A Monte Carlo study of solutions of oppositely charged polyelectrolytes

    Hayashi, Y., Magnus Ullner & Linse, P., 2002, In : Journal of Chemical Physics. 116, 15, p. 6836-6845

    Research output: Contribution to journalArticle

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. 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

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

    Anders Irbäck & Sandelin, E., 1999 Jun 22, In : Journal of Chemical Physics. 110, 24, p. 12256-12262 7 p.

    Research output: Contribution to journalArticle

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

    Anders Irbäck & Sandelin, E., 1998 Feb 1, In : Journal of Chemical Physics. 108, 5, p. 2245-2250 6 p.

    Research output: Contribution to journalArticle

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

    Anders Irbäck, Peterson, C., Potthast, F. & Sommelius, O., 1997 Jul 1, In : Journal of Chemical Physics. 107, 1, p. 273-282 10 p.

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  98. Hybrid Monte Carlo simulation of polymer chains

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

    Research output: Contribution to journalArticle

  99. 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

  100. 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

  101. 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

  102. Performance of density functionals for first row transition metal systems

    Jensen, K., Roos, B. & Ulf Ryde, 2007, In : Journal of Chemical Physics. 126, 1, 014103.

    Research output: Contribution to journalArticle

  103. 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

  104. 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, In : Journal of Chemical Physics. 128, 18, 184709.

    Research output: Contribution to journalArticle

  105. 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

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

    Marie Jonsson & Linse, P., 2001 Aug 1, In : Journal of Chemical Physics. 115, 7, p. 3406-3418

    Research output: Contribution to journalArticle

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

    Marie Jonsson & Linse, P., 2001 Dec 1, In : Journal of Chemical Physics. 115, 23, p. 10975-10985

    Research output: Contribution to journalArticle

  108. Thermodynamics of peptide aggregation processes: An analysis from perspectives of three statistical ensembles.

    Junghans, C., Bachmann, M. & Janke, W., 2008, In : Journal of Chemical Physics. 128, 8, 085103.

    Research output: Contribution to journalArticle

  109. 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

  110. Thermodynamics and kinetics of a Go(o)over-bar proteinlike heteropolymer model with two-state folding characteristics

    Kallias, A., Bachmann, M. & Janke, W., 2008, In : Journal of Chemical Physics. 128, 5, p. 055102-7 pp

    Research output: Contribution to journalArticle

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

  116. Simple approach to polyampholytes based on chain polarizabilities

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

    Research output: Contribution to journalArticle

  117. 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

  118. 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

  119. 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

  120. 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

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

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

    Research output: Contribution to journalArticle

  122. 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

  123. 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

  124. Propagation of terahertz pulses in photoexcited media: Analytical theory for layered systems

    Kuzel, P., Kadlec, F. & Nemec, H., 2007, In : Journal of Chemical Physics. 127, 2

    Research output: Contribution to journalArticle

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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, In : Journal of Chemical Physics. 127, 11, 114315.

    Research output: Contribution to journalArticle

  130. 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, In : Journal of Chemical Physics. 123, 23

    Research output: Contribution to journalLetter

  131. 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

  132. 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

  133. 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

  134. Core localization and sigma( *) delocalization in the O 1s core-excited sulfur dioxide molecule.

    Lindgren, A., Kosugi, N., Mathieu Gisselbrecht, Kivimäki, A., Burmeister, F., Naves de Brito, A. & Stacey Ristinmaa Sörensen, 2008, In : Journal of Chemical Physics. 128, 11, 114311.

    Research output: Contribution to journalArticle

  135. 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

  136. 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

  137. Interaction between colloids with grafted diblock polyampholytes

    Linse, P., 2007, In : Journal of Chemical Physics. 126, 11

    Research output: Contribution to journalArticle

  138. Electrostatics in the presence of spherical dielectric discontinuities.

    Linse, P., 2008, In : Journal of Chemical Physics. 128, 21, 214505.

    Research output: Contribution to journalArticle

  139. 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

  140. 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

  141. Dissimilar bouncy walkers

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

    Research output