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Prediction of pKa values using the PM6 semiempirical method
Jimmy Charnley Kromann, Frej Larsen, Hadeel Moustafa,
Jan Halborg Jensen
Department of Chemistry
15
Citations (Scopus)
116
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Dive into the research topics of 'Prediction of pKa values using the PM6 semiempirical method'. Together they form a unique fingerprint.
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Agriculture & Biology
tertiary amines
71%
secondary amines
71%
benzoic acids
69%
phenols
68%
prediction
64%
pyridines
55%
carboxylic acids
50%
alcohols
38%
solvation
35%
protonation
34%
primary amines
34%
methodology
25%
hydrogen
21%
screening
16%
drugs
15%
Chemical Compounds
pKa
100%
Benzoic Acids
57%
Phenol
51%
Tertiary Amine
49%
Secondary Amine
47%
pH Value
39%
Carboxylic Acid
36%
Error
35%
Pyridine
33%
Alcohol
28%
Calculation Method
25%
Primary Amine
22%
Conformational Isomer
20%
Solvation
20%
Molecule
16%
Hydrogen
11%
Medicine & Life Sciences
Phenols
96%
Pyridines
85%
ethylamine
80%
Benzoates
67%
Carboxylic Acids
60%
Amines
50%
Alcohols
35%
Hydrogen Bonding
28%
Costs and Cost Analysis
14%
Pharmaceutical Preparations
9%