| 1 |
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods
Legrain F, Carrete J, van Roekeghem A, Madsen GKH, Mingo N
Journal of Physical Chemistry B, 122(2), 625, 2018 |
| 2 |
Alkane dimers interaction: A semi-local MGGA functional study
Ferrighi L, Madsen GKH, Hammer B
Chemical Physics Letters, 492(1-3), 183, 2010 |
| 3 |
2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study
Ferrighi L, Hammer B, Madsen GKH
Journal of the American Chemical Society, 131(30), 10605, 2009 |
| 4 |
Evaluation of Al-27 and V-51 electric field gradients and the crystal structure for aluminum orthovanadate (AlVO4) by density functional theory calculations
Hansen MR, Madsen GKH, Jakobsen HJ, Skibsted J
Journal of Physical Chemistry B, 110(12), 5975, 2006 |
| 5 |
Automated search for new thermoelectric materials: The case of LiZnSb
Madsen GKH
Journal of the American Chemical Society, 128(37), 12140, 2006 |
| 6 |
Refinement of borate structures from B-11 MAS NMR spectroscopy and density functional theory calculations of B-11 electric field gradients
Hansen MR, Madsen GKH, Jakobsen HJ, Skibsted J
Journal of Physical Chemistry A, 109(9), 1989, 2005 |
| 7 |
Magnesium: Comparison of density functional theory calculations with electron and x-ray diffraction experiments
Friis J, Madsen GKH, Larsen FK, Jiang B, Marthinsen K, Holmestad R
Journal of Chemical Physics, 119(21), 11359, 2003 |
| 8 |
On the existence of non-nuclear maxima in simple metals
Madsen GKH, Blaha P, Schwarz K
Journal of Chemical Physics, 117(17), 8030, 2002 |
| 9 |
The structure of nitromalonamide: A combined neutron-diffraction and computational study of a very short hydrogen bond
Madsen GKH, Wilson C, Nymand TM, McIntyre GJ, Larsen FK
Journal of Physical Chemistry A, 103(43), 8684, 1999 |
| 10 |
Topological analysis of the charge density in short intramolecular O-H center dot center dot center dot O hydrogen bonds. Very low temperature X-ray and neutron diffraction study of benzoylacetone
Madsen GKH, Iversen BB, Larsen FK, Kapon M, Reisner GM, Herbstein FH
Journal of the American Chemical Society, 120(39), 10040, 1998 |
