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Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods
Jimmy C. Kromann, Casper Steinmann,
Jan H. Jensen
Department of Chemistry
12
Citations (Scopus)
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Dive into the research topics of 'Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods'. Together they form a unique fingerprint.
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Physics & Astronomy
solvation
100%
electronic structure
68%
predictions
48%
energy
26%
root-mean-square errors
23%
density functional theory
14%
continuums
13%
ions
12%
acetonitrile
11%
radii
11%
methyl alcohol
9%
sulfur
8%
screening
7%
cations
7%
conductors
7%
nitrogen
6%
carbon
6%
gradients
5%
hydrogen
5%
oxygen
5%
Chemical Compounds
Solvation
77%
Electronic State
67%
Energy
43%
Error
27%
Density Functional Theory
11%
Non-Polar Solvent
11%
Ion
10%
Polar Solvent
9%
Dimethyl Sulfoxide
8%
Acetonitrile
6%
Methanol
5%
Nitrogen
5%
Cation
5%
Hydrogen
4%
Dioxygen
4%
Carbon Atom
4%