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

    Mihkel Ugandi, Ignacio Fdez. Galván, Per Olof Widmark & Roland Lindh, 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

    Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen & Roland Lindh, 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

    Xichen Li, Eduardo M. Sproviero, Ulf Ryde, Victor S. Batista & Guangju Chen, 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

    Annika Lenz, Anna Pohl, Lars Ojamae & 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

    Samuel Genheden, 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 & Björn Roos, 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

    Javier Lopez Cacheiro, Thomas Pedersen, Berta Fernandez, Alfredo Sanchez De Meras & Henrik Koch, 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

    Asbjörn Holt & 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

    Asbjörn Holt, Gunnar Karlström & Björn Roos, 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

    M. J. Lundqvist, M. Nilsing & 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

    Magnus Borgh, Maria Toreblad, M Koskinen, M Manninen, 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

    Niklas Källrot, Kristina Nilsson, Torben Rasmussen & 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

    Nils-Erik Dahlen, R Van Leeuwen & 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, Luis Serrano-Andres, Roland Lindh & Björn Roos, 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, Lars Ojamäe & Sten Lunell, 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 & Mats H. M. Olsson, 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, A. Stashans, R. Bergström & S. Lunell, 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

    Lars Hedin, 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

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

    Research output: Contribution to journalArticle

  34. 1994
  35. Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

    R. A. Evarestov, I. I. Tupitsin & V. A. Veryazov, 1994 Jan 1, In: International Journal of Quantum Chemistry. 52, 2, p. 295-299 5 p.

    Research output: Contribution to journalArticle

  36. 1993
  37. Complex scaling and self adjoint dilations

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

    Research output: Contribution to journalArticle

  38. Resonances and irreversibility for Schroedinger evolution

    Nils Elander, Pavel Kurasov & Boris Pavlov, 1993, In: International Journal of Quantum Chemistry. 46, 3, p. 401-414

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle