7.7k citations · 13.8k across the 37 of their papers we have counts for
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cond-mat.mtrl-sci2015★ 6 cited
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…
cond-mat.mtrl-sci2015★ 387 cited
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…
cond-mat.mtrl-sci2015★ 199 cited
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…