Journal of Chemical Physics, 0021-9606

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  1. 1993
  2. 1994
  3. 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

  4. 1995
  5. 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

  6. 1996
  7. 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

  8. 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

  9. Scaling and scale breaking in polyelectrolytes

    Peterson, C., Sommelius, O. & Bo Söderberg, 1996, In : Journal of Chemical Physics. 105, 12, p. 5233-5241 9 p.

    Research output: Contribution to journalArticle

  10. Site-Selective Participator Decay of Core-Excited Butadiene

    Stacey Ristinmaa Sörensen, Osbourne, S. J., Ausmees, A., Kikas, A., Correia, N., Naves de Brito, A., Petter Persson & Lunell, S., 1996, In : Journal of Chemical Physics. 105, p. 10719-10724

    Research output: Contribution to journalArticle

  11. 1997
  12. 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

  13. The electrostatic persistence length calculated from Monte Carlo, variational and perturbation methods

    Magnus Ullner, Bo Jönsson, Peterson, C., Sommelius, O. & Bo Söderberg, 1997 Jul 22, In : Journal of Chemical Physics. 107, 4, p. 1279-1287 9 p.

    Research output: Contribution to journalArticle

  14. 1998
  15. 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

  16. 1999
  17. 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

  18. XPS Studies of Ru-Polypyridine Complexes for Solar Cell Applications

    Rensmo, H., Westermark, K., Södergren, S., Kohle, O., Petter Persson, Lunell, S. & Siegbahn, H., 1999, In : Journal of Chemical Physics. 111, 6, p. 2744-2750

    Research output: Contribution to journalArticle

  19. 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

  20. 2000
  21. N1s x-ray Absorption Study of the Bonding Interaction of Bi-Isonicotinic Acid on Rutile TiO2 (110)

    Petter Persson, Lunell, S., Bruhwiler, P. A., Schnadt, J., Södergren, S., O'Shea, J. N., Karis, O., Siegbahn, H., Mårtensson, N., Bässler, M. & Patthey, L., 2000, In : Journal of Chemical Physics. 112, 9, p. 3945-3948

    Research output: Contribution to journalLetter

  22. X-ray absorption study of the bonding interaction of bi-isonicotinic acid adsorbed on rutile TiO2 (110)

    Persson, P., Lunell, S., Brühwiler, P. A., Joachim Schnadt, Södergren, S., O'Shea, J. N., Karis, O., Siegbahn, H., Mårtensson, N., Bässler, M., Patthey, L. & Andersson, M., 2000, In : Journal of Chemical Physics. 112, 9, p. 3945-3948

    Research output: Contribution to journalArticle

  23. Femtosecond pump-probe photoelectron spectroscopy of predissociative Rydberg states in acetylene

    S. L. Sorensen, Björneholm, O., Hjelte, I., Kihlgren, T., G. Öhrwall, Sundin, S., Svensson, S., Buil, S., Descamps, D., A. L'Huillier, Norin, J. & C. G. Wahlström, 2000 May 8, In : Journal of Chemical Physics. 112, 18, p. 8038-8042 5 p.

    Research output: Contribution to journalArticle

  24. X-ray photoelectron spectroscopy of low surface concentration mass-selected Ag clusters

    O'Shea, J. N., Joachim Schnadt, Andersson, S., Patthey, L., Rost, S., Giertz, A., Brena, B., Forsell, J. O., Sandell, A., Björneholm, O., Brühwiler, P. A. & Mårtensson, N., 2000 Nov 1, In : Journal of Chemical Physics. 113, 20, p. 9233-9238 6 p.

    Research output: Contribution to journalArticle

  25. 2001
  26. 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

  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. 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

  29. 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

  30. 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

  31. 2002
  32. 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

  33. Dynamics of water molecules in an alkaline environment

    Nienhuys, H-K., Lock, AJ., van Santen, RA. & Bakker, HJ., 2002, In : Journal of Chemical Physics. 117, 17, p. 8021-8029

    Research output: Contribution to journalArticle

  34. Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects

    Olsen, L., Christiansen, O., Hemmingsen, L., Sauer, SPA. & Mikkelsen, KV., 2002, In : Journal of Chemical Physics. 116, 4, p. 1424-1434

    Research output: Contribution to journalArticle

  35. Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study

    Serrano-Andres, L., Pou-Amerigo, R., Fülscher, M. P. & Borin, AC., 2002, In : Journal of Chemical Physics. 117, 4, p. 1649-1659

    Research output: Contribution to journalArticle

  36. 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

  37. Polyelectrolytes confined to spherical cavities

    Pais, AACC., Miguel, MG., Linse, P. & Björn Lindman, 2002, In : Journal of Chemical Physics. 117, 3, p. 1385-1394

    Research output: Contribution to journalArticle

  38. 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

  39. 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

  40. Theoretical characterization of the lowest-energy absorption band of pyrrole

    Roos, B., Per-Åke Malmqvist, Molina, V., Serrano-Andres, L. & Merchan, M., 2002, In : Journal of Chemical Physics. 116, 17, p. 7526-7536

    Research output: Contribution to journalArticle

  41. Theoretical study of the unusual potential energy curve of the A (1)Sigma(+) state of AgH

    Witek, HA., Fedorov, DG., Hirao, K., Viel, A. & Per-Olof Widmark, 2002, In : Journal of Chemical Physics. 116, 19, p. 8396-8406

    Research output: Contribution to journalArticle

  42. 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

  43. 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

  44. 2003
  45. 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

  46. 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

  47. 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

  48. 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

  49. Excited-state charge transfer dynamics in systems of aromatic adsorbates on TiO2 studied with resonant core techniques

    J Schnadt, O'Shea, JN., Patthey, L., Kjeldgaard, L., Ahlund, J., Nilson, K., Schiessling, J., Krempasky, J., Shi, M., Karis, O., Glover, C., Siegbahn, H., Mårtensson, N. & Bruhwiler, PA., 2003, In : Journal of Chemical Physics. 119, 23, p. 12462-12472

    Research output: Contribution to journalArticle

  50. 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

  51. 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

  52. 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

  53. Relativistic and correlated calculations on the ground and excited states of ThO.

    Paulovic, J., Nakajima, T., Hirao, K., Lindh, R. & Per-Åke Malmqvist, 2003, In : Journal of Chemical Physics. 119, 2, p. 798-805

    Research output: Contribution to journalArticle

  54. Structure of polyelectrolytes in 3 : 1 salt solutions

    Sarraguca, J. M. G., Marie Skepö, Pais, A. A. C. C. & Linse, P., 2003, In : Journal of Chemical Physics. 119, 23, p. 12621-12628

    Research output: Contribution to journalArticle

  55. The predissociation of highly excited states in acetylene by time-resolved photoelectron spectroscopy

    Zamith, S., Blanchet, V., Girard, B., Andersson, J., Stacey Ristinmaa Sörensen, Hjelte, I., Bjorneholm, O., Gauyacq, D., Norin, J., Johan Mauritsson & Anne L'Huillier, 2003, In : Journal of Chemical Physics. 119, 7, p. 3763-3773

    Research output: Contribution to journalArticle

  56. The Smallest Possible Nanocrystals of Semiionic Oxides

    Petter Persson, Gebhardt, J. C. M. & Lunell, S., 2003, In : Journal of Chemical Physics. 107, 15, p. 3336-3339

    Research output: Contribution to journalArticle

  57. 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

  58. 2004
  59. 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

  60. 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

  61. Core excitations of naphthalene: Vibrational structure versus chemical shifts

    Minkov, I., Gel'mukhanov, F., Friedlein, R., Osikowicz, W., Suess, C., Ohrwall, G., Stacey Ristinmaa Sörensen, Braun, S., Murdey, R., Salaneck, WR. & Agren, H., 2004, In : Journal of Chemical Physics. 121, 12, p. 5733-5739

    Research output: Contribution to journalArticle

  62. 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

  63. 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

  64. 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

  65. 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

  66. Lifetime and predissociation yield of N-14(2) b (1)Pi(u)(v=1)

    Sprengers, JP., Johansson, A., Ubachs, W., Anne L'Huillier, Claes-Göran Wahlström, Lang, R., Lewis, BR. & Gibson, ST., 2004, In : Journal of Chemical Physics. 120, 19, p. 8973-8978

    Research output: Contribution to journalArticle

  67. 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

  68. 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

  69. 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

  70. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

    Pedersen, T., Sánchez de Meras, A. M. J. & Koch, H., 2004, In : Journal of Chemical Physics. 120, 19, p. 8887-8897

    Research output: Contribution to journalArticle

  71. 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

  72. 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

  73. 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

  74. 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

  75. The size of neutral free clusters as manifested in the relative bulk-to-surface intensity in core level photoelectron spectroscopy

    Maxim Tchaplyguine, Marinho, R., Mathieu Gisselbrecht, Schulz, J., Mårtensson, N., Stacey Ristinmaa Sörensen, de Brito, AN., Feifel, R., Ohrwall, G., Lundwall, M., Svensson, S. & Bjorneholm, O., 2004, In : Journal of Chemical Physics. 120, 1, p. 345-356

    Research output: Contribution to journalArticle

  76. 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

  77. 2005
  78. 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

  79. Computation of conical intersections by using perturbation techniques

    Serrano-Andres, L., Merchan, M. & Lindh, R., 2005, In : Journal of Chemical Physics. 122, 10, p. 104107-1-104107-10

    Research output: Contribution to journalArticle

  80. Core excitation in O-3 localized to one of two symmetry-equivalent chemical bonds: Molecular alignment through vibronic coupling

    Wiesner, K., de Brito, A. N., Stacey Ristinmaa Sörensen, Kosugi, N. & Bjorneholm, O., 2005, In : Journal of Chemical Physics. 122, 15, 154303.

    Research output: Contribution to journalArticle

  81. Effect of discrete macroion charge distributions in solutions of like-charged macroions

    Qamhieh, K. & Linse, P., 2005, In : Journal of Chemical Physics. 123, 10, p. 104901-104901-12

    Research output: Contribution to journalArticle

  82. 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

  83. Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Forster-type energy transfer

    Westenhoff, S., Daniel, C., Friend, R. H., Silva, C., Villy Sundström & Arkady Yartsev, 2005, In : Journal of Chemical Physics. 122, 9, p. 094903-1-094903-8

    Research output: Contribution to journalArticle

  84. 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

  85. 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

  86. 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

  87. Monte Carlo simulations of oppositely charged macroions in solution

    Rydén, J., Magnus Ullner & Linse, P., 2005, In : Journal of Chemical Physics. 123, 3, p. 034909-1-034909-13

    Research output: Contribution to journalArticle

  88. Optical properties of low band gap alternating copolyfluorenes for photovoltaic devices

    Persson, N-K., Sun, M., Kjellberg, P., Tönu Pullerits & Inganas, O., 2005, In : Journal of Chemical Physics. 123, 20, p. 204718-204718-9

    Research output: Contribution to journalArticle

  89. 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

  90. Polymer distribution in connected spherical domains

    Sousa, A. F., Pais, A. A. C. C. & Linse, P., 2005, In : Journal of Chemical Physics. 122, 21, p. 214902-1-214902-8

    Research output: Contribution to journalArticle

  91. 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

  92. 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

  93. Surface x-ray study of the structure and morphology of the oxidized Pd(001) surface

    Stierle, A., Kasper, N., Dosch, H., Edvin Lundgren, Johan Gustafson, Anders Mikkelsen & Andersen, J. N., 2005, In : Journal of Chemical Physics. 122, 4, 044706.

    Research output: Contribution to journalArticle

  94. The electronic structure of free water clusters probed by Auger electron spectroscopy

    Ohrwall, G., Fink, RF., Maxim Tchaplyguine, Ojamae, L., Lundwall, M., Marinho, RRT., de Brito, AN., Stacey Ristinmaa Sörensen, Mathieu Gisselbrecht, Feifel, R., Rander, T., Lindblad, A., Schulz, J., Saethre, LJ., Mårtensson, N., Svensson, S. & Bjorneholm, O., 2005, In : Journal of Chemical Physics. 123, 5, 054310.

    Research output: Contribution to journalArticle

  95. 2006
  96. 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

  97. 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

  98. Conformational disorder of conjugated polymers

    Westenhoff, S., Beenken, W. J. D., Arkady Yartsev & Greenham, N. C., 2006, In : Journal of Chemical Physics. 125, 15

    Research output: Contribution to journalArticle

  99. Driving forces behind ion-ion correlations

    Mikael Lund & Bo Jönsson, 2006, In : Journal of Chemical Physics. 125, 23

    Research output: Contribution to journalArticle

  100. 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

  101. Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains

    Nakai, I., Kondoh, H., Shimada, T., Resta, A., Andersen, J. N. & Ohta, T., 2006, In : Journal of Chemical Physics. 124, 22, 224712.

    Research output: Contribution to journalArticle

  102. One-dimensional arrays of nanoshell dimers for single molecule spectroscopy via surface-enhanced raman scattering

    Zhao, K., Xu, H., Gu, B. & Zhang, Z., 2006, In : Journal of Chemical Physics. 125, 8, 081102.

    Research output: Contribution to journalArticle

  103. Origin invariant approaches to the calculation of two-photon circular dichroism

    Rizzo, A., Jansik, B., Pedersen, T. & Agren, H., 2006, In : Journal of Chemical Physics. 125, 6

    Research output: Contribution to journalArticle

  104. Preferential site occupancy of krypton atoms on free argon-cluster surfaces

    Lundwall, M., Lindblad, A., Bergersen, H., Rander, T., Ohrwall, G., Maxim Tchaplyguine, Svensson, S. & Bjorneholm, O., 2006, In : Journal of Chemical Physics. 125, 1

    Research output: Contribution to journalArticle

  105. 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

  106. 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

  107. 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

  108. 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

  109. 2007
  110. 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

  111. 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

  112. 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

  113. Comment on "Electronic structure of C-60 on Au(887)" [J. Chem. Phys. 125, 144719 (2006)]

    Schiessling, J. & Bruhwiler, P. A., 2007, In : Journal of Chemical Physics. 127, 6

    Research output: Contribution to journalDebate/Note/Editorial

  114. Do coupling exciton and oscillation of electron-hole pair exist in neutral and charged pi-dimeric quinquethiophenes?

    Sun, M., Liu, L., Ding, Y. & Xu, H., 2007, In : Journal of Chemical Physics. 127, 8, 084706.

    Research output: Contribution to journalArticle

  115. 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

  116. 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

  117. Implications of a high dielectric constant in proteins

    Mikael Lund, Bo Jönsson & Woodward, C., 2007, In : Journal of Chemical Physics. 126, 22

    Research output: Contribution to journalArticle

  118. Interaction between colloids with grafted diblock polyampholytes

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

    Research output: Contribution to journalArticle

  119. Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy

    Maxim Tchaplyguine, Kivimäki, A., Peredkov, S., Stacey Ristinmaa Sörensen, Aldana Rosso, Gunnar Öhrwall, Schulz, J., Lundwall, M., Björneholm, O., Mårtensson, N., Rander, T. & Lindblad, A., 2007, In : Journal of Chemical Physics. 127, 12, 124314.

    Research output: Contribution to journalArticle

  120. 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

  121. 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

  122. 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

  123. 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

  124. Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite

    Nilson, K., Ahlund, J., Brena, B., Gothelid, E., Schiessling, J., Martensson, N. & Puglia, C., 2007, In : Journal of Chemical Physics. 127, 11

    Research output: Contribution to journalArticle

  125. Self-assembled heterogeneous argon/neon core-shell clusters studied by photoelectron spectroscopy

    Lundwall, M., Pokapanich, W., Bergersen, H., Lindblad, A., Rander, T., Ohrwall, G., Maxim Tchaplyguine, Barth, S., Hergenhahn, U., Svensson, S. & Bjorneholm, O., 2007, In : Journal of Chemical Physics. 126, 21

    Research output: Contribution to journalArticle

  126. 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

  127. Synchrotron radiation study of chloromethane clusters: Effects of polarizability and dipole moment on core level chemical shifts

    Aldana Rosso, Lindblad, A., Lundwall, M., Rander, T., Svensson, S., Maxim Tchaplyguine, Gunnar Öhrwall & Bjorneholm, O., 2007, In : Journal of Chemical Physics. 127, 2

    Research output: Contribution to journalArticle

  128. 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

  129. The adsorption and charge transfer dynamics of bi-isonicotinic acid on Au(111)

    Taylor, J. B., Mayor, L. C., Swarbrick, J. C., O'Shea, J. N., Isvoranu, C. & Joachim Schnadt, 2007, In : Journal of Chemical Physics. 127, 13, 134707.

    Research output: Contribution to journalArticle

  130. 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

  131. 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

  132. 2008
  133. 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

  134. 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

  135. 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

  136. 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

  137. 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

  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. Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints

    Woodward, C. E. & Jan Forsman, 2008, In : Journal of Chemical Physics. 129, 5, 054902.

    Research output: Contribution to journalArticle

  140. 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

  141. 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

  142. Ion-ion correlation attraction in a molecular solvent.

    Pegado, L., Bo Jönsson & Håkan Wennerström, 2008, In : Journal of Chemical Physics. 129, 18, 184503.

    Research output: Contribution to journalArticle

  143. 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

  144. 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

  145. Photoemission, resonant photoemission, and x-ray absorption of a Ru(II) complex adsorbed on rutile TiO2 (110) prepared by in situ electrospray deposition

    Mayor, L. C., Ben Taylor, J., Magnano, G., Rienzo, A., Satterley, C. J., O'Shea, J. N. & Joachim Schnadt, 2008, In : Journal of Chemical Physics. 129, 11

    Research output: Contribution to journalArticle

  146. Potential of mean force between charged colloids: Effect of dielectric discontinuities

    Rescic, J. & Linse, P., 2008, In : Journal of Chemical Physics. 129, 11

    Research output: Contribution to journalArticle

  147. 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

  148. 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

  149. The C1s and N1 near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase

    Gemma Vall-llosera, Bin, G., Kivimäki, A., Coreno, M., Álvarez Ruiz, J., de Simone, M., Ågren, H. & Rachlew, E., 2008, In : Journal of Chemical Physics. 128, 044316-1.

    Research output: Contribution to journalArticle

  150. The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.

    Per-Åke Malmqvist, Pierloot, K., Shahi, A. R. M., Cramer, C. J. & Gagliardi, L., 2008, In : Journal of Chemical Physics. 128, 20, 204109.

    Research output: Contribution to journalArticle

  151. 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

  152. 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

  153. 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

  154. 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

  155. 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

  156. 2009
  157. 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

  158. 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