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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
acetonitrile
11%
carbon
6%
cations
7%
conductors
7%
continuums
13%
density functional theory
14%
electronic structure
68%
energy
26%
gradients
5%
hydrogen
5%
ions
12%
methyl alcohol
9%
nitrogen
6%
oxygen
5%
predictions
48%
radii
11%
root-mean-square errors
23%
screening
7%
solvation
100%
sulfur
8%
Chemical Compounds
Acetonitrile
6%
Carbon Atom
4%
Cation
5%
Density Functional Theory
11%
Dimethyl Sulfoxide
8%
Dioxygen
4%
Electronic State
67%
Energy
43%
Error
27%
Hydrogen
4%
Ion
10%
Methanol
5%
Nitrogen
5%
Non-Polar Solvent
11%
Polar Solvent
9%
Solvation
77%