Journal of Chemical Physics, 0021-9606

Tidskrift

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  1. 2004
  2. Variational second-order Moller-Plesset theory based on the Luttinger-Ward functional

    Dahlen, N-E. & Ulf von Barth, 2004, I : Journal of Chemical Physics. 120, 15, s. 6826-6831

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. 2003
  4. 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, I : Journal of Chemical Physics. 118, 11, s. 5248-5259

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. 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, I : Journal of Chemical Physics. 118, 16, s. 7644-7650

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. Cross-relaxation between macromolecular and solvent spins: the role of long-range dipole couplings.

    Bertil Halle, 2003, I : Journal of Chemical Physics. 119, 23, s. 12372-12385

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. 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, I : Journal of Chemical Physics. 119, 23, s. 12462-12472

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Modeling of DNA compaction by polycations

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. 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, I : Journal of Chemical Physics. 118, 16, s. 7329-7339

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. Structure of polyelectrolytes in 3 : 1 salt solutions

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. 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, I : Journal of Chemical Physics. 119, 7, s. 3763-3773

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. The Smallest Possible Nanocrystals of Semiionic Oxides

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. 2002
  19. A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions

    Stålring, J., Bernhardsson, A. & Per-Åke Malmqvist, 2002, I : Journal of Chemical Physics. 117, 3, s. 1010-1016

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. A Monte Carlo study of solutions of oppositely charged polyelectrolytes

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. Dynamics of water molecules in an alkaline environment

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. 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, I : Journal of Chemical Physics. 116, 4, s. 1424-1434

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. 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, I : Journal of Chemical Physics. 116, 14, s. 5963-5970

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  25. Polyelectrolytes confined to spherical cavities

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Potential surfaces and delocalization of excitons in dimers

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. Simple approach to polyampholytes based on chain polarizabilities

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. 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, I : Journal of Chemical Physics. 116, 19, s. 8396-8406

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. 2001
  32. Monte Carlo update for chain molecules: Biased Gaussian steps in torsional space

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. 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, I : Journal of Chemical Physics. 115, 24, s. 11157-11165

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  34. 2000
  35. 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, I : Journal of Chemical Physics. 113, 20, s. 9233-9238 6 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. 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, I : Journal of Chemical Physics. 112, 9, s. 3945-3948

    Forskningsoutput: TidskriftsbidragLetter

  37. 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, I : Journal of Chemical Physics. 112, 9, s. 3945-3948

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. 1999
  39. Monte Carlo study of the phase structure of compact polymer chains

    Anders Irbäck & Sandelin, E., 1999 jun 22, I : Journal of Chemical Physics. 110, 24, s. 12256-12262 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. 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, I : Journal of Chemical Physics. 110, 12, s. 5913-5918

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. 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, I : Journal of Chemical Physics. 111, 6, s. 2744-2750

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. 1998
  43. Local interactions and protein folding: A model study on the square and triangular lattices

    Anders Irbäck & Sandelin, E., 1998 feb 1, I : Journal of Chemical Physics. 108, 5, s. 2245-2250 6 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. 1997
  45. 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, I : Journal of Chemical Physics. 107, 4, s. 1279-1287 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

    Anders Irbäck, Peterson, C., Potthast, F. & Sommelius, O., 1997 jul 1, I : Journal of Chemical Physics. 107, 1, s. 273-282 10 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. 1996
  48. A Debye–Hückel theory for electrostatic interactions in proteins

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  49. A Monte Carlo study of titrating polyelectrolytes

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  50. Scaling and scale breaking in polyelectrolytes

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  51. 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, I : Journal of Chemical Physics. 105, s. 10719-10724

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  52. 1995
  53. Studies of an off-lattice model for protein folding: Sequence dependence and improved sampling at finite temperature

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  54. 1994
  55. Hybrid Monte Carlo simulation of polymer chains

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  56. 1993
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