International Journal of Quantum Chemistry, 0020-7608

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  1. 2018
  2. Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge

    Lili Cao & Ulf Ryde, 2018 Mar 14, In : International Journal of Quantum Chemistry. 118, p. 1 16 p., e25627.

    Research output: Contribution to journalArticle

  3. Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

    Ugandi, M., Fdez. Galván, I., Per Olof Widmark & Lindh, R., 2018, In : International Journal of Quantum Chemistry. 118, 21, e25755.

    Research output: Contribution to journalArticle

  4. 2014
  5. Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions

    Boström, J., Valera Veryazov, Aquilante, F., Pedersen, T. B. & Lindh, R., 2014, In : International Journal of Quantum Chemistry. 114, 5, p. 321-327

    Research output: Contribution to journalArticle

  6. 2013
  7. Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach

    Li, X., Sproviero, E. M., Ulf Ryde, Batista, V. S. & Chen, G., 2013, In : International Journal of Quantum Chemistry. 113, 4, p. 474-478

    Research output: Contribution to journalArticle

  8. 2012
  9. Computational study of the catalytic effect of platinum on the decomposition of DNT

    Lenz, A., Pohl, A., Ojamae, L. & Petter Persson, 2012, In : International Journal of Quantum Chemistry. 112, 7, p. 1852-1858

    Research output: Contribution to journalArticle

  10. Transferability of conformational dependent charges from protein simulations

    Genheden, S., Pär Söderhjelm & Ulf Ryde, 2012, In : International Journal of Quantum Chemistry. 112, 7, p. 1768-1785

    Research output: Contribution to journalArticle

  11. 2011
  12. How to Select Active Space for Multiconfigurational Quantum Chemistry?

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

    Research output: Contribution to journalArticle

  13. The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators

    Lopez Cacheiro, J., Pedersen, T., Fernandez, B., Sanchez De Meras, A. & Koch, H., 2011, In : International Journal of Quantum Chemistry. 111, 2, p. 349-355

    Research output: Contribution to journalArticle

  14. 2009
  15. Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

    Holt, A. & Gunnar Karlström, 2009, In : International Journal of Quantum Chemistry. 109, 6, p. 1255-1266

    Research output: Contribution to journalArticle

  16. The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals

    Holt, A., Gunnar Karlström & Roos, B., 2009, In : International Journal of Quantum Chemistry. 109, 3, p. 618-628

    Research output: Contribution to journalArticle

  17. 2006
  18. DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals

    Lundqvist, M. J., Nilsing, M. & Petter Persson, 2006, In : International Journal of Quantum Chemistry. 106, 15, p. 3214-3234

    Research output: Contribution to journalArticle

  19. 2005
  20. Correlation and spin polarization in quantum dots: Local spin density functional theory revisited

    Borgh, M., Toreblad, M., Koskinen, M., Manninen, M., Sven Åberg & Stephanie Reimann, 2005, In : International Journal of Quantum Chemistry. 105, 6, p. 817-825

    Research output: Contribution to journalArticle

  21. Theoretical study of structure of catalytic copper site in nitrite reductase

    Källrot, N., Nilsson, K., Rasmussen, T. & Ulf Ryde, 2005, In : International Journal of Quantum Chemistry. 102, 5, p. 520-541

    Research output: Contribution to journalArticle

  22. Variational energy functionals of the Green function tested on molecules

    Dahlen, N-E., Van Leeuwen, R. & Ulf von Barth, 2005, In : International Journal of Quantum Chemistry. 101, 5, p. 512-519

    Research output: Contribution to journalArticle

  23. 2004
  24. 2MOLCAS as a development platform for quantum chemistry software

    Valera Veryazov, Per-Olof Widmark, Serrano-Andres, L., Lindh, R. & Roos, B., 2004, In : International Journal of Quantum Chemistry. 100, 4, p. 626-635

    Research output: Contribution to journalArticle

  25. 2002
  26. Quantum-chemical prediction of the adsorption conformations and dynamics at HCOOH covered ZnO(10-10)

    Petter Persson, Ojamäe, L. & Lunell, S., 2002, In : International Journal of Quantum Chemistry. 89, 3, p. 172-180

    Research output: Contribution to journalArticle

  27. 2001
  28. Structure, strain, and reorganization energy of blue copper models in the protein

    Ulf Ryde & Olsson, M. H. M., 2001, In : International Journal of Quantum Chemistry. 81, 5, p. 335-347

    Research output: Contribution to journalArticle

  29. 1998
  30. Periodic INDO Calculations of Organic Adsorbates on a TiO2 Surface

    Petter Persson, Stashans, A., Bergström, R. & Lunell, S., 1998, In : International Journal of Quantum Chemistry. 70, 4-5, p. 1055-1066

    Research output: Contribution to journalArticle

  31. 1995
  32. Electron correlation: keeping close to an orbital description

    Hedin, L., 1995, In : International Journal of Quantum Chemistry. 56, 5, p. 445-452

    Research output: Contribution to journalArticle

  33. On the gradient expansion of the exchange energy within linear-response theory and beyond

    Svendsen, P-S. & Ulf von Barth, 1995, In : International Journal of Quantum Chemistry. 56, 4, p. 351-361

    Research output: Contribution to journalArticle

  34. 1994
  35. 1993
  36. Complex scaling and self adjoint dilations

    Elander, N. & Kurasov, P., 1993, In : International Journal of Quantum Chemistry. 46, 3, p. 415-418

    Research output: Contribution to journalArticle

  37. Resonances and irreversibility for Schroedinger evolution

    Elander, N., Kurasov, P. & Pavlov, B., 1993, In : International Journal of Quantum Chemistry. 46, 3, p. 401-414

    Research output: Contribution to journalArticle

  38. 1987
  39. Multiphoton ionization of many‐electron atoms

    Anne L'Huillier, Jönsson, L. & Wendin, G., 1987 May, In : International Journal of Quantum Chemistry. 31, 5, p. 833-840 8 p.

    Research output: Contribution to journalArticle