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2011
Mark The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
Lopez Cacheiro, Javier ; Pedersen, Thomas ^LU ; Fernandez, Berta ; Sanchez De Meras, Alfredo and Koch, Henrik (2011) In International Journal of Quantum Chemistry 111(2). p.349-355
- Contribution to journal › Article
2009
Mark 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, Ajitha ^LU ; Gaenko, Alexander ^LU ; Lindh, Roland ^LU and Malmqvist, Per-Åke ^LU (2009) In International Journal of Quantum Chemistry 109(9). p.1962-1974
- Contribution to journal › Article
Mark The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
Holt, Asbjörn ^LU ; Karlström, Gunnar ^LU and Roos, Björn ^LU (2009) In International Journal of Quantum Chemistry 109(3). p.618-628
- Contribution to journal › Article
Mark Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
Holt, Asbjörn ^LU and Karlström, Gunnar ^LU (2009) In International Journal of Quantum Chemistry 109(6). p.1255-1266
- Contribution to journal › Article
2006
Mark DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals
Lundqvist, M. J. ; Nilsing, M. and Persson, Petter ^LU (2006) In International Journal of Quantum Chemistry 106(15). p.3214-3234
- Contribution to journal › Article
Mark Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses
Sun, Mengtao ^LU (2006) In International Journal of Quantum Chemistry 106(4). p.1020-1026
- Contribution to journal › Article
2005
Mark Variational energy functionals of the Green function tested on molecules
Dahlen, Nils-Erik ^LU ; Van Leeuwen, R and von Barth, Ulf ^LU (2005) In International Journal of Quantum Chemistry 101(5). p.512-519
- Contribution to journal › Article
Mark Correlation and spin polarization in quantum dots: Local spin density functional theory revisited
Borgh, Magnus ^LU ; Toreblad, Maria ^LU ; Koskinen, M ; Manninen, M ; Åberg, Sven ^LU and Reimann, Stephanie ^LU (2005) In International Journal of Quantum Chemistry 105(6). p.817-825
- Contribution to journal › Article
Mark Theoretical study of structure of catalytic copper site in nitrite reductase
Källrot, Niklas ^LU ; Nilsson, Kristina ^LU ; Rasmussen, Torben ^LU and Ryde, Ulf ^LU (2005) In International Journal of Quantum Chemistry 102(5). p.520-541
- Contribution to journal › Article
2004
Mark 2MOLCAS as a development platform for quantum chemistry software
Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Serrano-Andres, Luis ; Lindh, Roland ^LU and Roos, Björn ^LU (2004) In International Journal of Quantum Chemistry 100(4). p.626-635
- Contribution to journal › Article

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