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Szafran, Miroslaw, Karelson, Mati M., Katritzky, Alan R., Koput, Jacek, Zerner, Michael C. (1993) Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3). 371-377 doi:10.1002/jcc.540140312

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Reference TypeJournal (article/letter/editorial)
TitleReconsideration of solvent effects calculated by semiempirical quantum chemical methods
JournalJournal of Computational Chemistry
AuthorsSzafran, MiroslawAuthor
Karelson, Mati M.Author
Katritzky, Alan R.Author
Koput, JacekAuthor
Zerner, Michael C.Author
Year1993 (March)Volume14
Issue3
PublisherWiley
DOIdoi:10.1002/jcc.540140312Search in ResearchGate
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Mindat Ref. ID3146063Long-form Identifiermindat:1:5:3146063:5
GUID0
Full ReferenceSzafran, Miroslaw, Karelson, Mati M., Katritzky, Alan R., Koput, Jacek, Zerner, Michael C. (1993) Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3). 371-377 doi:10.1002/jcc.540140312
Plain TextSzafran, Miroslaw, Karelson, Mati M., Katritzky, Alan R., Koput, Jacek, Zerner, Michael C. (1993) Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3). 371-377 doi:10.1002/jcc.540140312
In(1993, March) Journal of Computational Chemistry Vol. 14 (3) Wiley

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Katritzky, Alan R., Zerner, Michael C., Karelson, Mati M. (1986) A quantitative assessment of the merostabilization energy of carbon-centered radicals. Journal Of The American Chemical Society, 108 (23) 7213-7214 doi:10.1021/ja00283a013
Karelson, Mati M., Zerner, Michael C. (1992) Theoretical treatment of solvent effects on electronic spectroscopy. The Journal of Physical Chemistry, 96 (17). 6949-6957 doi:10.1021/j100196a019
Szafran, Miroslaw, Koput, Jacek (1991) PM3 study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase. Journal of Computational Chemistry, 12 (6). 675-680 doi:10.1002/jcc.540120604
Karelson, Mati, Lobanov, Victor S., Katritzky, Alan R. (1996) Quantum-Chemical Descriptors in QSAR/QSPR Studies. Chemical Reviews, 96 (3) 1027-1044 doi:10.1021/cr950202r
Katritzky, Alan R., Shipkova, Petia A., Qi, Ming, Nichols, Daniel A., Burton, Richard D., Watson, Clifford H., Eyler, John R., Tamm, Toomas, Karelson, Mati, Zerner, Michael C. (1996) Study of Radical Merostabilization by Electrospray FTICR/MS. Journal Of The American Chemical Society, 118 (47) 11905-11911 doi:10.1021/ja962027h
Karelson, Mati, Tamm, Toomas, Zerner, Michael C. (1993) Multicavity reaction field method for the solvent effect description in flexible molecular systems. The Journal of Physical Chemistry, 97 (46). 11901-11907 doi:10.1021/j100148a010
Katritzky, Alan R., Fara, Dan C., Yang, Hongfang, Tämm, Kaido, Tamm, Tarmo, Karelson, Mati (2004) Quantitative Measures of Solvent Polarity. Chemical Reviews, 104 (1) 175-198 doi:10.1021/cr020750m
Katritzky, Alan R., Pacureanu, Liliana, Dobchev, Dimitar, Karelson, Mati (2007) QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. Journal of Chemical Information and Modeling, 47 (3) 782-793 doi:10.1021/ci600462d
Karelson, Mati, Zerner, Michael C. (1990) On the n-.pi.* blue shift accompanying solvation. Journal Of The American Chemical Society, 112 (25) 9405-9406 doi:10.1021/ja00181a059
Katritzky, Alan R., Oliferenko, Polina, Oliferenko, Alexander, Lomaka, Andre, Karelson, Mati (2003) Nitrobenzene toxicity: QSAR correlations and mechanistic interpretations. Journal of Physical Organic Chemistry, 16 (10). 811-817 doi:10.1002/poc.643
Katritzky, Alan R., Slavov, Svetoslav, Radzvilovits, Maksim, Stoyanova-Slavova, Iva, Karelson, Mati (2009) Computational Chemistry Approaches for Understanding how Structure Determines Properties. Zeitschrift für Naturforschung B, 64. 773-777 doi:10.1515/znb-2009-0625
 
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