Journal of Chemical Physics, 0021-9606

Journal

More filtering options
  1. Article
  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. 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., 2000, In : Journal of Chemical Physics. 112, 9, p. 3945-3948

    Research output: Contribution to journalArticle

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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