7.7k citations · 13.8k across the 37 of their papers we have counts for
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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…
Understanding and Controlling Water Stability of MOF-74
S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +4
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability und…
Suppressing diborane production during the hydrogen release of metal borohydrides: The example of alloyed Al(BH)
D. Harrison, T. Thonhauser
Aluminum borohydride (Al(BH)) is an example of a promising hydrogen storage material with exceptional hydrogen densities by weight and volume and a low hydrogen desorption…
Lowering the hydrogen desorption temperature of NH3BH3 through B-group substitutions
Evan Welchman, Timo Thonhauser
We present ab initio results for substitutions in the promising hydrogen-storage material NH3BH3 to lower its hydrogen desorption temperature. Substitutions have already been inves…
Spin signature of nonlocal-correlation binding in metal organic frameworks
T. Thonhauser, S. Zuluaga, C. A. Arter +3
We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted…
Competitive co-adsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M= Mg, Co, Ni): the role of hydrogen bonding
Kui Tan, Sebastian Zuluaga, Qihan Gong +5
The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the bind…
van der Waals forces in density functional theory: The vdW-DF method
Kristian Berland, Valentino R. Cooper, Kyuho Lee +4
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that l…
Structural band-gap tuning in g-CN
Sebastian Zuluaga, Li-Hong Liu, Natis Shafiq +4
g-CN is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab i…
Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74
Kui Tan, Sebastian Zuluaga, Qihan Gong +5
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et…
Tuning the hydrogen desorption of Mg(BH) through Zn alloying
D. Harrison, T. Thonhauser
We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH) using simulations. In particular, we investigate formation/reaction ent…
Structural, elastic, thermal, and electronic response of small-molecule-loaded metal organic framework materials
Pieremanuele Canepa, Kui Tan, Yingjie Du +3
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses o…
Study of van der Waals bonding and interactions in metal organic framework materials
Sebastian Zuluaga, Pieremanuele Canepa, Kui Tan +2
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestrati…
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Kristian Berland, Calvin A. Arter, Valentino R. Cooper +5
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One p…
Mechanism of preferential adsorption of SO into two microporous paddle wheel frameworks M(bdc)(ted)0.5
Kui Tan, Pieremanuele Canepa, Qihan Gong +7
The selective adsorption of a corrosive gas, SO, into two microporous pillared paddle-wheel frameworks M(bdc)(ted)0.5 [M = Ni, Zn; bdc = 1,4-benzenedicarboxylate; ted = triethy…
When metal organic frameworks turn into linear magnets
Pieremanuele Canepa, Yves J. Chabal, T. Thonhauser
We investigate the existence of linear magnetism in the metal organic framework materials MOF-74-Fe, MOF-74-Co, and MOF-74-Ni, using first-principles density functional theory. MOF…
Diffusion of Small Molecules in Metal Organic Framework Materials
Pieremanuele Canepa, Nour Nijem, Yves J. Chabal +1
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H, CO, and HO in the metal organic framework MOF-74-Mg. Our s…
Tuning the Gate Opening Pressure of Metal Organic Frameworks (MOFs) for the Selective Separation of Hydro-carbons
Nour Nijem, Haohan Wu, Pieremanuele Canepa +5
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, i…
Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration
Kui Tan, Nour Nijem, Pieremanuele Canepa +4
Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture is always a limita- tion for industrial scale development. In this work, we examine the…
A theoretical study of the hydrogen-storage potential of (H_2)_4CH_4 in metal organic framework materials and carbon nanotubes
Q. Li, T. Thonhauser
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular h…
Theory of Orbital Magnetization in Solids
T. Thonhauser
In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its application…