Per-Åke Malmqvist

knuten till universitetet
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. 2016
  4. Multiconfigurational Quantum Chemistry

    Roos, B. O., Lindh, R., Perske Malmqvist, Valera Veryazov & Per Olof Widmark, 2016 aug 15, Wiley-Blackwell Publishing Ltd. 224 s.

    Forskningsoutput: Bok/rapportBok

  5. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

    Vancoillie, S., Per-Åke Malmqvist & Valera Veryazov, 2016, I : Journal of Chemical Theory and Computation. 12, 4, s. 1647–1655

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. 2015
  7. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P-Å., Müller, T., Nenov, A., Olivucci, M. & 18 andraPedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Valera Veryazov, Vysotskiy, V., Weingart, O., Zapata, F. & Lindh, R., 2015, I : Journal of Computational Chemistry.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  8. 2014
  9. Superior photoprotective motifs and mechanisms in eumelanins uncovered.

    Corani, A., Huijser, A., Gustavsson, T., Markovitsi, D., Per-Åke Malmqvist, Pezzella, A., d'Ischia, M. & Villy Sundström, 2014, I : Journal of the American Chemical Society. 136, 33, s. 11626-11635

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. 2013
  11. Dissociation of water molecules after O1s→4a1 excitation

    Sankari, A., Stråhlman, C., Laksman, J., Sankari, R., Kettunen, A., Partanen, L., Per-Åke Malmqvist & Stacey Ristinmaa Sörensen, 2013.

    Forskningsoutput: KonferensbidragKonferensabstract

  12. Parallelization of a multiconfigurational perturbation theory

    Vancoillie, S., Delcey, M. G., Lindh, R., Vysotskiy, V., Per-Åke Malmqvist & Valera Veryazov, 2013, I : Journal of Computational Chemistry. 34, 22, s. 1937-1948

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. 2012
  14. 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

  15. 2011
  16. How to Select Active Space for Multiconfigurational Quantum Chemistry?

    Valera Veryazov, Per-Åke Malmqvist & Roos, B., 2011, I : International Journal of Quantum Chemistry. 111, 13, s. 3329-3338

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. 2010
  18. Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.

    Wang, X., Andrews, L., Per-Åke Malmqvist, Roos, B., Gonçalves, A. P., Pereira, C. C. L., Marçalo, J., Godart, C. & Villeroy, B., 2010, I : Journal of the American Chemical Society. 132, s. 8484-8488

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. Software News and Update MOLCAS 7: The Next Generation

    Aquilante, F., De Vico, L., Ferre, N., Ghigo, G., Per-Åke Malmqvist, Neogrady, P., Pedersen, T. B., Pitonak, M., Reiher, M., Roos, B., Serrano-Andres, L., Urban, M., Valera Veryazov & Lindh, R., 2010, I : Journal of Computational Chemistry. 31, 1, s. 224-247

    Forskningsoutput: TidskriftsbidragÖversiktsartikel

  20. 2009
  21. Electric multipole moment fluctuations in polar liquids.

    Joakim Stenhammar, Linse, P., Per-Åke Malmqvist & Gunnar Karlström, 2009, I : Journal of Chemical Physics. 130, 12, 124521.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules

    Wang, X., Andrews, L., Knitter, M., Per-Åke Malmqvist & Roos, B., 2009, I : The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 113, 21, s. 6064-6069

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study

    Devarajan, A., Gaenko, A., Lindh, R. & Per-Åke Malmqvist, 2009, I : International Journal of Quantum Chemistry. 109, 9, s. 1962-1974

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. 2008
  25. Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)

    Aquilante, F., Per-Åke Malmqvist, Pedersen, T., Ghosh, A. & Roos, B., 2008, I : Journal of Chemical Theory and Computation. 4, 5, s. 694-702

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. 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, I : Journal of Chemical Physics. 128, 20, 204109.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. 2007
  28. Ab initio characterization of C-5

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)

    Vancoillie, S., Per-Åke Malmqvist & Pierloot, K., 2007, I : ChemPhysChem. 8, 12, s. 1803-1815

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2

    Lyon, J. T., Andrews, L., Per-Åke Malmqvist, Roos, B., Yang, T. & Bursten, B. E., 2007, I : Inorganic Chemistry. 46, 12, s. 4917-4925

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  31. 2006
  32. Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2

    Roos, B., Per-Åke Malmqvist & Gagliardi, L., 2006, I : Journal of the American Chemical Society. 128, 51, s. 17000-17006

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. 2005
  34. New relativistic ANO basis sets for actinide atoms

    Roos, B., Lindh, R., Per-Åke Malmqvist, Valera Veryazov & Per-Olof Widmark, 2005, I : Chemical Physics Letters. 409, 4-6, s. 295-299

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. 2004
  36. A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)

    Ghigo, G., Roos, B. & Per-Åke Malmqvist, 2004, I : Chemical Physics Letters. 396, 1-3, s. 142-149

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

    Gusarov, S., Per-Åke Malmqvist, Lindh, R. & Roos, B., 2004, I : Theoretical Chemistry Accounts. 112, 2, s. 84-94

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  38. On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States

    Roos, B. & Per-Åke Malmqvist, 2004, Advances in Quantum Chemistry. Brändas, E. & Kryacho, E. (red.). Elsevier, Vol. 47. s. 37

    Forskningsoutput: Kapitel i bok/rapport/Conference proceedingKapitel samlingsverk

  39. Relativistic quantum chemistry: the multiconfigurational approach

    Roos, B. & Per-Åke Malmqvist, 2004, I : Physical Chemistry Chemical Physics. 6, 11, s. 2919-2927

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

    Ajitha, D., Wierzbowska, M., Lindh, R. & Per-Åke Malmqvist, 2004, I : Journal of Chemical Physics. 121, 12, s. 5761-5766

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. 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

  42. 2003
  43. Bjorn's top ten

    Lindh, R. & Per-Åke Malmqvist, 2003, I : Theoretical Chemistry Accounts. 110, 3, s. 115-117

    Forskningsoutput: TidskriftsbidragLetter

  44. Heavy element quantum chemistry - the multiconfigurational approach.

    Roos, B., Per-Åke Malmqvist & Gagliardi, L., 2003, Fundamental World of Quantum Chemistry. Brändas, E. & Kryachko, E. (red.). Springer

    Forskningsoutput: Kapitel i bok/rapport/Conference proceedingKapitel samlingsverk

  45. Molcas: a program package for computational chemistry.

    Gunnar Karlström, Lindh, R., Per-Åke Malmqvist, Roos, B., Ulf Ryde, Valera Veryazov, Per-Olof Widmark, Cossi, M., Schimmelpfennig, B., Neogrady, P. & Seijo, L., 2003, I : Computational Materials Science. 28, 2, s. 222-239

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. Molcas programmer’s guide

    Krogh, J. W., Lindh, R., Per-Åke Malmqvist, Roos, B., Valera Veryazov & Per-Olof Widmark, 2003, [Publisher information missing].

    Forskningsoutput: Bok/rapportRapport

  47. 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

  48. 2002
  49. 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

  50. 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

  51. 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

  52. Theoretical study of the lowest B-1(U) states of trans-stilbene

    Gagliardi, L., Orlandi, G., Molina, V., Per-Åke Malmqvist & Roos, B., 2002, I : The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 106, 32, s. 7355-7361

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  53. The restricted active space (RAS) state interaction approach with spin-orbit coupling

    Per-Åke Malmqvist, Roos, B. & Schimmelpfennig, B., 2002, I : Chemical Physics Letters. 357, 3-4, s. 230-240

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift