7.7k citations · 13.8k across the 37 of their papers we have counts for
37 papers
Next-generation non-local van der Waals density functional
Debajit Chakraborty, Kristian Berland, T. Thonhauser
The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990's. In 2004, a semin…
van der Waals density functional with corrected coefficients
K. Berland, D. Chakraborty, T. Thonhauser
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
H4-Alkanes: A new class of hydrogen storage material?
D. Harrison, E. Welchman, T. Thonhauser
The methane-based material (H)CH, also called H4M for short, is in essence a methane molecule with 4 physisorbed H molecules. While H4M has exceptionally high hydro…
Decomposition mechanisms in metal borohydrides and their ammoniates
Evan Welchman, Timo Thonhauser
Ammoniation in metal borohydrides (MBs) with the form (BH) has been shown to lower their decomposition temperatures with of low electronegativity…
Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels
S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +4
Using infrared spectroscopy combined with ab initio methods we study reactions of HO and CO inside the confined spaces of Zn-MOF-74 channels. Our results show that, once the wa…