Journal of Chemical Physics, 0021-9606

Tidskrift

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  1. 2020
  2. Structure of two-dimensional Fe3O4

    Merte, L. R., Pär A.T. Olsson, Shipilin, M., Johan Gustafson, Bertram, F., Zhang, C., Grönbeck, H. & Edvin Lundgren, 2020 mar 21, I : Journal of Chemical Physics. 152, 11, 114705.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Non-radiative decay and fragmentation in water molecules after 1 a 1-1 4 a 1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

    Sankari, A., Stråhlman, C., Sankari, R., Partanen, L., Laksman, J., Kettunen, J. A., Galván, I. F., Lindh, R., Per Åke Malmqvist & Stacey L. Sorensen, 2020 feb 21, I : Journal of Chemical Physics. 152, 7, 074302.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. The catalytic nature of protein aggregation

    Dear, A. J., Meisl, G., Michaels, T. C. T., Zimmermann, M. R., Sara Linse & Knowles, T. P. J., 2020 jan 28, I : Journal of Chemical Physics. 152, 4, 045101.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

    Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Hjorth Dundas, K. O., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Cabral Tenorio, B. N., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 andra, Coriani, S., Ruud, K., Helgaker, T., Jensen, H. J. A. & Norman, P., 2020, I : The Journal of chemical physics. 152, 21, 214115.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. Derivation of the Derjaguin approximation for the case of inhomogeneous solvents

    Håkan Wennerström & Joakim Stenhammar, 2020, I : The Journal of chemical physics. 152, 23, 234704.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum

    Naumova, M. A., Kalinko, A., Wong, J. W. L., Alvarez Gutierrez, S., Meng, J., Liang, M., Abdellah, M., Geng, H., Lin, W., Kubicek, K., Biednov, M., Lima, F., Galler, A., Zalden, P., Checchia, S., Mante, P. A., Zimara, J., Schwarzer, D., Demeshko, S., Murzin, V. & 11 andra, Gosztola, D., Martin Jarenmark, Zhang, J., Bauer, M., Lawson Daku, M. L., Khakhulin, D., Gawelda, W., Bressler, C., Meyer, F., Kaibo Zheng & Canton, S. E., 2020, I : The Journal of chemical physics. 152, 21, 214301.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. Filter function of graphene oxide: Trapping perfluorinated molecules

    David Barker, Fors, A., Lindgren, E., Olesund, A. & Schröder, E., 2020, I : Journal of Chemical Physics. 152, 2, 024704.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. Modern quantum chemistry with [Open]Molcas

    Aquilante, F., Autschbach, J., Baiardi, A., Battaglia, S., Borin, V. A., Chibotaru, L. F., Conti, I., De Vico, L., Delcey, M., Fdez Galván, I., Ferré, N., Freitag, L., Garavelli, M., Gong, X., Knecht, S., Larsson, E. D., Lindh, R., Lundberg, M., Malmqvist, P. Å., Nenov, A. & 19 andra, Norell, J., Odelius, M., Olivucci, M., Pedersen, T. B., Pedraza-González, L., Phung, Q. M., Pierloot, K., Reiher, M., Schapiro, I., Segarra-Martí, J., Segatta, F., Seijo, L., Sen, S., Sergentu, D. C., Stein, C. J., Ungur, L., Vacher, M., Valentini, A. & Valera Veryazov, 2020, I : The Journal of chemical physics. 152, 21, 214117.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. 2019
  11. 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, I : Journal of Chemical Physics. 151, 8, 084314.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. 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, I : Journal of Chemical Physics. 151, 7, 074701.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. 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, I : Journal of Chemical Physics. 151, 2, 024201.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. 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, I : Journal of Chemical Physics. 151, 14, 144306.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. 2018
  17. 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 andra, 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, I : Journal of Chemical Physics. 149, 20, s. 204313

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. Efficient configurational-bias Monte-Carlo simulations of chain molecules with “swarms” of trial configurations

    Niels Boon, 2018 aug 14, I : Journal of Chemical Physics. 149, 6, 064109.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. 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

  20. Compressibility of the protein-water interface

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. How proteins modify water dynamics

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. 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

  23. The geometry of protein hydration

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. The spatial range of protein hydration

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  25. 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 maj 28, I : Journal of Chemical Physics. 148, 20, 204705.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  28. 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, I : Journal of Chemical Physics. 148, 14, 144508.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. 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, I : Journal of Chemical Physics. 148, 13, 134902.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Cumulant expansions for measuring water exchange using diffusion MRI

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. 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, I : Journal of Chemical Physics. 148, 6, 064106.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. 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

  36. Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores

    Schröter, M., Tõnu Pullerits & Kühn, O., 2018, I : Journal of Chemical Physics. 149, 11, 031835JCP.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. 2017
  38. 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, I : Journal of Chemical Physics. 147, 19, 194302.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. 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 okt 7, I : Journal of Chemical Physics. 147, 13, 134705.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. 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, I : Journal of Chemical Physics. 147, 5, 054703.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. 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 andra, 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, I : Journal of Chemical Physics. 147, 1, 013933.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. 2016
  45. 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, I : Journal of Chemical Physics. 145, 23, 234510.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. 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, I : Journal of Chemical Physics. 145, 19, 194302.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. Optimization schemes for efficient multiple exciton generation and extraction in colloidal quantum dots

    Damtie, F. A., Karki, K. J., Tönu Pullerits & Andreas Wacker, 2016 aug 14, I : Journal of Chemical Physics. 145, 6, 064703.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  48. 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, I : Journal of Chemical Physics. 145, 3, 034702.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  50. Analytical correlation functions for motion through diffusivity landscapes

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  51. Peptide folding in the presence of interacting protein crowders

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  52. 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, I : Journal of Chemical Physics. 144, 13, 134504.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  53. 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., Johansson, N., Karina Schulte, Jan Knudsen, Barth, J. V., Seufert, K., Auwärter, W. & Joachim Schnadt, 2016, I : Journal of Chemical Physics. 144, 9, 094702.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  54. Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.

    Chang, Z. & Bertil Halle, 2016, I : Journal of Chemical Physics. 144, 8, 084202.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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