Journal of Chemical Physics, 0021-9606

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  1. 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

  2. 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

  3. Ab initio characterization of C-5

    Masso, H., Valera Veryazov, Per-Åke Malmqvist, Roos, B. & Senent, M. L., 2007, In : Journal of Chemical Physics. 127, 15

    Research output: Contribution to journalArticle

  4. Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex

    van der Avoird, A., Pedersen, T., Dhont, GSF., Fernandez, B. & Koch, H., 2006, In : Journal of Chemical Physics. 124, 20

    Research output: Contribution to journalArticle

  5. A boot-strap Poisson-Boltzmann theory for the structure and thermodynamics of chargd colloidal solutions

    Petris, S. N., Chan, D. Y. C. & Linse, P., 2003, In : Journal of Chemical Physics. 118, 11, p. 5248-5259

    Research output: Contribution to journalArticle

  6. 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

  7. 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

  8. 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

  9. 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

  10. A Debye–Hückel theory for electrostatic interactions in proteins

    Magnus Ullner, Woodward, C. E. & Bo Jönsson, 1996, In : Journal of Chemical Physics. 105, 5, p. 2056-2065 10 p.

    Research output: Contribution to journalArticle

  11. 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

  12. 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

  13. 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

  14. Adsorption of ammonia on multilayer iron phthalocyanine.

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

    Research output: Contribution to journalArticle

  15. Adsorption of a Ru(II) dye complex on the Au(111) surface: Photoemission and scanning tunneling microscopy

    Mayor, L. C., Saywell, A., Magnano, G., Satterley, C. J., Joachim Schnadt & O'Shea, J. N., 2009, In : Journal of Chemical Physics. 130, 164704.

    Research output: Contribution to journalArticle

  16. Adsorption of Bi-Isonicotinic Acid on Rutile TiO2 (110)

    Patthey, L., Rensmo, H., Petter Persson, Westermark, K., Vayssieres, L., Stashans, A., Petersson, A., Bruhwiler, P. A., Siegbahn, H., Lunell, S. & Mårtensson, N., 1999, In : Journal of Chemical Physics. 110, 12, p. 5913-5918

    Research output: Contribution to journalArticle

  17. 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

  18. Adsorption of polar molecules on krypton clusters

    A. Rosso, Pokapanich, W., G. Öhrwall, S. Svensson, Björneholm, O. & M. Tchaplyguine, 2007, In : Journal of Chemical Physics. 127, 8, 084313.

    Research output: Contribution to journalArticle

  19. 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

  20. 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

  21. 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, Jesper N Andersen, Bocquet, M-L. & Joachim Schnadt, 2011, In : Journal of Chemical Physics. 134, 11, 114710.

    Research output: Contribution to journalArticle

  22. 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

  23. A Monte Carlo study of titrating polyelectrolytes

    Magnus Ullner, Bo Jönsson, Bo Söderberg & Peterson, C., 1996, In : Journal of Chemical Physics. 104, 8, p. 3048-3057 10 p.

    Research output: Contribution to journalArticle

  24. 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

  25. 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

  26. Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

    Schutz, M., Werner, H. J., Lindh, R. & Manby, F. R., 2004, In : Journal of Chemical Physics. 121, 2, p. 737-750

    Research output: Contribution to journalArticle

  27. 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

  28. Analytic high-order Douglas-Kroll-Hess electric field gradients

    Mastalerz, R., Barone, G., Lindh, R. & Reiher, M., 2007, In : Journal of Chemical Physics. 127, 7

    Research output: Contribution to journalArticle

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. Changing adsorption mode of FePc on TiO2(110) by surface modification with bipyridine

    Palmgren, P., Yu, S., Franz Hennies, Nilson, K., Akermark, B. & Gothelid, M., 2008, In : Journal of Chemical Physics. 129, 7, 074707.

    Research output: Contribution to journalArticle

  44. 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

  45. 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

  46. 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

  47. 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

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