On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution
Aidas, Kestutis, Møgelhoj, Andreas, Nilsson, Elna J K, Johnson, Matthew S, Mikkelsen, Kurt V, Christiansen, Ove, Söderhjelm, Pär, Kongsted, Jacob
Published in The Journal of chemical physics (21.05.2008)
Published in The Journal of chemical physics (21.05.2008)
Get more information
Journal Article
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
Møgelhøj, Andreas, Kelkkanen, André K, Wikfeldt, K. Thor, Schiøtz, Jakob, Mortensen, Jens Jørgen, Pettersson, Lars G. M, Lundqvist, Bengt I, Jacobsen, Karsten W, Nilsson, Anders, Nørskov, Jens K
Published in The journal of physical chemistry. B (08.12.2011)
Published in The journal of physical chemistry. B (08.12.2011)
Get full text
Journal Article
Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches
Aidas, Kestutis, Møgelhøj, Andreas, Nielsen, Christian B, Mikkelsen, Kurt V, Ruud, Kenneth, Christiansen, Ove, Kongsted, Jacob
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.05.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.05.2007)
Get full text
Journal Article
Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics
Møgelhøj, Andreas, Aidas, Kestutis, Mikkelsen, Kurt V, Sauer, Stephan P A, Kongsted, Jacob
Published in The Journal of chemical physics (07.04.2009)
Published in The Journal of chemical physics (07.04.2009)
Get more information
Journal Article
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Møgelhøj, Andreas, Kelkkanen, André, Wikfeldt, K. Thor, Schiøtz, Jakob, Mortensen, Jens Jørgen, Pettersson, Lars G. M, Lundqvist, Bengt I, Jacobsen, Karsten W, Nilsson, Anders, Nørskov, Jens K
Year of Publication 28.01.2011
Year of Publication 28.01.2011
Get full text
Journal Article
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Møgelhøj, Andreas, Kelkkanen, André, Wikfeldt, K Thor, Schiøtz, Jakob, Mortensen, Jens Jørgen, Pettersson, Lars G M, Lundqvist, Bengt I, Jacobsen, Karsten W, Nilsson, Anders, Nørskov, Jens K
Published in arXiv.org (03.05.2011)
Get full text
Published in arXiv.org (03.05.2011)
Paper