Molecular Physics, 1362-3028

Tidskrift

Fler filtreringsmöjligheter
  1. 2017
  2. Influence of the choice of projection manifolds in the CASPT2 implementation

    Yanai, T., Kurashige, Y., Saitow, M., Chalupský, J., Lindh, R. & Per Åke Malmqvist, 2017 sep 17, I : Molecular Physics. 115, 17-18, s. 2077-2085

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Quantum chemical calculations of the structural influence on electronic properties in TiO2 nanocrystals

    GALYNSKA, MARTA. & Petter Persson, 2017 sep 17, I : Molecular Physics. 115, 17-18, s. 2209-2217

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. Defining donor and acceptor strength in conjugated copolymers

    Hedström, S., Wang, E. & Petter Persson, 2017 mar 4, I : Molecular Physics. 115, 5, s. 485-496

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  5. 2012
  6. Direct ab initio dynamics study of rate constants and kinetic isotope effects for C-2(A(3)Pi(u)) + CH3OH reaction

    Huo, R-P., Zhang, X., Huang, X-R., Li, J. & Sun, C-C., 2012, I : Molecular Physics. 110, 18, s. 2205-2217

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. The binatural orbitals of electronic transitions

    Per-Åke Malmqvist & Valera Veryazov, 2012, I : Molecular Physics. 110, 19-20, s. 2455-2464

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. 2010
  9. Temperature-controlled kinetics of the growth and relaxation of alcohol clusters in an argon matrix

    Pogorelov, V., Doroshenko, I., Per Uvdal, Balevicius, V. & Sablinskas, V., 2010, I : Molecular Physics. 108, 17, s. 2165-2170

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. 2009
  11. Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2

    Borin, A. C., Gobbo, J. P. & Roos, B., 2009, I : Molecular Physics. 107, 8-12, s. 1035-1040

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. 2008
  13. Theoretical pressure and dielectric second virial coefficients of CO-Ar

    Lopez Cacheiro, J., Fernandez, B., Rizzo, A., Jansik, B. & Pedersen, T., 2008, I : Molecular Physics. 106, 7, s. 881-892

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. 2006
  15. A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)

    Tsuchiya, T. & Roos, B., 2006, I : Molecular Physics. 104, 5-7, s. 1123-1131

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory

    Coto, PB., Sinicropi, A., De Vico, L., Ferre, N. & Olivucci, M., 2006, I : Molecular Physics. 104, 5-7, s. 983-991

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 2004
  18. Exact treatment of classical trajectories governed by an isotropic potential for linewidth computations

    Afzelius, M., Buldyreva, J. & Bonamy, J., 2004, I : Molecular Physics. 102, 16-17, s. 1759-1765

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. Studies of intermolecular vibrations in hydrogen-bonded molecular complexes for the gas phase using a synchrotron radiation source

    Wugt Larsen, R., Hegelund, F. & Nelander, B., 2004, I : Molecular Physics. 102, 16-17, s. 1743-1747

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. The infrared spectrum of isothiazole in the range 600-1500 cm(-1), including a high-resolution study of the v(11)(A ') band at 818cm(-1) and the v(16)(A '') band at 727cm(-1), together with ab initio studies of the full spectrum

    Hegelund, F., Larsen, R. W., Aitken, R. A., Kraus, H., Nicolaisen, F. M. & Palmer, M. H., 2004, I : Molecular Physics. 102, 14-15, s. 1583-1595

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. The Lande g-factor in atomic spectroscopy

    Froese Fischer, C., Per Jönsson & Tachiev, G., 2004, I : Molecular Physics. 102, 11-12, s. 1177-1184

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. Theoretical Study of Photodissociation of Low Lying Excited States of Hydrogen Peroxide

    Liu, Y-J., Petter Persson & Lunell, S., 2004, I : Molecular Physics. 102, 23 & 24, s. 2575-2584

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. Using on-top pair density for construction of correlation functionals for multideterminant wave functions

    Gusarov, S., Per-Åke Malmqvist & Lindh, R., 2004, I : Molecular Physics. 102, 21-22, s. 2207-2216

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. 2003
  25. A theoretical analysis of the excited states in 2-benzoylthiophene.

    González-Luque, R., Merchán, M., Rubio, M., Serrano-Andrés, L., Roos, B. & Miranda, M-Á., 2003, I : Molecular Physics. 101, 13, s. 1977-1982

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH

    Roos, B., 2003, I : Molecular Physics. 101, 1-2, s. 87-91

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. Importance of proximal hydrogen bonds in haem proteins.

    Jensen, K. & Ulf Ryde, 2003, I : Molecular Physics. 101, 13, s. 2003-2018

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  28. 2002
  29. A theoretical study of the 2(1)A(g)

    Stalring, J., Gagliardi, L., Per-Åke Malmqvist & Lindh, R., 2002, I : Molecular Physics. 100, 11, s. 1791-1796

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

    Stalring, L., Schutz, M., Lindh, R., Gunnar Karlström & Per-Olof Widmark, 2002, I : Molecular Physics. 100, 21, s. 3389-3399

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

    Kongsted, J., Osted, A., Mikkelsen, KV. & Christiansen, O., 2002, I : Molecular Physics. 100, 11, s. 1813-1828

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  32. 2000
  33. A review of intercombination lines in beryllium-like ions

    Tomas Brage, Fleming, J. & Hutton, R., 2000, I : Molecular Physics. 98, 16, s. 1057-1065

    Forskningsoutput: TidskriftsbidragÖversiktsartikel

  34. 1988
  35. Nuclear spin quenching a new probe of exchange kinetics and droplet size in disperse systems

    Carlström, G. & Bertil Halle, 1988 jan 1, I : Molecular Physics. 64, 4, s. 659-678 20 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift