Geometry optimization method versus predictive ability in QSPR modeling for ionic liquids

Anna Rybińska , Anita Sosnowska , Maciej Barycki , Tomasz Puzyn

Abstract

n/a
Author Anna Rybińska (FCh / DEChR / LECh)
Anna Rybińska,,
- Laboratory of Environmental Chemometrics
, Anita Sosnowska (FCh / DEChR / LECh)
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Maciej Barycki (FCh / DEChR / LECh)
Maciej Barycki ,,
- Laboratory of Environmental Chemometrics
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesJournal of Computer-Aided Molecular Design, ISSN 0920-654X, (A 35 pkt)
Issue year2016
Vol30
No2
Pages165-176
Keywords in EnglishQSPR, geometry optimization, ionic liquids, DFT, PM7
ASJC Classification1606 Physical and Theoretical Chemistry; 1706 Computer Science Applications; 3002 Drug Discovery
DOIDOI:10.1007/s10822-016-9894-3
URL http://link.springer.com/content/pdf/10.1007%2Fs10822-016-9894-3.pdf
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 30.0, 24-07-2019, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 24-07-2019, ArticleFromJournal
Publication indicators WoS Citations = 9; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.189; WoS Impact Factor: 2016 = 3.028 (2) - 2016=3.178 (5)
Citation count*18 (2020-02-12)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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