A. Møgelhøj

发表

Inclusion of Dispersion Effects in Density Functional Theory: Development and Application

A. Møgelhøj, 2012 .

Real-Time Observation of Surface Bond Breaking with an X-ray Laser

M. Wolf, H. Ogasawara, A. Nilsson, 2013, Science.

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

Thomas Bligaard, Karsten Wedel Jacobsen, Keld T. Lundgaard, 2012 .

Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.

J. Nørskov, K. Jacobsen, B. Lundqvist, 2011, The journal of physical chemistry. B.

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

K. Mikkelsen, J. Kongsted, K. Aidas, 2008, The Journal of chemical physics.

Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.

K. Mikkelsen, J. Kongsted, K. Aidas, 2009, The Journal of chemical physics.

Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state

J. Nørskov, W. Schlotter, R. Coffee, 2015 .

Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

K. Mikkelsen, J. Kongsted, K. Aidas, 2008 .

Selective ultrafast probing of transient hot chemisorbed and precursor states of CO on Ru(0001).

J. Nørskov, W. Schlotter, R. Coffee, 2013, Physical review letters.

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

Kenneth Ruud, Jacob Kongsted, Kestutis Aidas, 2007, The journal of physical chemistry. A.