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- 2018
- The influence of the exchange-correlation functional on the non-interacting kinetic energy and its implications for orbital-free density functional approximations
- 2017
- Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)
- 2015
- Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
- 2014
- Ab initio based thermal property predictions at a low cost: an error analysis
- Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles
- 2012
- Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol
- Isobutene Protonation in H-FAU, H-MOR, H-ZSM-5, and H-ZSM-22
- 2011
- Cluster or periodic, static or dynamic: the challenge of calculating the g tensor of the solid-state glycine radical
- 2000
- Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron