Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex.
about
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis.
P2860
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex.
description
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Assessing electronic structure ...... orks: the CO2-benzene complex.
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Assessing electronic structure ...... orks: the CO2-benzene complex.
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label
Assessing electronic structure ...... orks: the CO2-benzene complex.
@en
Assessing electronic structure ...... orks: the CO2-benzene complex.
@nl
prefLabel
Assessing electronic structure ...... orks: the CO2-benzene complex.
@en
Assessing electronic structure ...... orks: the CO2-benzene complex.
@nl
P2093
P2860
P356
P1476
Assessing electronic structure ...... orks: the CO2-benzene complex.
@en
P2093
Jeffrey B Neaton
Jonathon Witte
Martin Head-Gordon
P2860
P304
P356
10.1063/1.4867698
P407
P577
2014-03-01T00:00:00Z