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Rauhut, Guntram, Pulay, Peter (1995) Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins. Journal Of The American Chemical Society, 117 (14) 4167-4172 doi:10.1021/ja00119a034

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Reference TypeJournal (article/letter/editorial)
TitleIdentification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins
JournalJournal Of The American Chemical Society
AuthorsRauhut, GuntramAuthor
Pulay, PeterAuthor
Year1995 (April)Volume117
Issue14
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja00119a034Search in ResearchGate
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Mindat Ref. ID1489359Long-form Identifiermindat:1:5:1489359:9
GUID0
Full ReferenceRauhut, Guntram, Pulay, Peter (1995) Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins. Journal Of The American Chemical Society, 117 (14) 4167-4172 doi:10.1021/ja00119a034
Plain TextRauhut, Guntram, Pulay, Peter (1995) Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins. Journal Of The American Chemical Society, 117 (14) 4167-4172 doi:10.1021/ja00119a034
In(1995, April) Journal Of The American Chemical Society Vol. 117 (14) American Chemical Society (ACS)

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Rauhut, Guntram, Pulay, Peter (1995) Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. The Journal of Physical Chemistry, 99 (10). 3093-3100 doi:10.1021/j100010a019
Rauhut, Guntram, Pulay, Peter (1995) Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802]. The Journal of Physical Chemistry, 99 (39). 14572 doi:10.1021/j100039a056
Rauhut, Guntram, Jarzecki, Andrzej A., Pulay, Peter (1997) Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan. Journal of Computational Chemistry, 18 (4). 489-500 doi:10.1002/(sici)1096-987x(199703)18:4<489::aid-jcc4>3.0.co;2-p
Kozlowski, Pawel M., Rauhut, Guntram, Pulay, Peter (1995) Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results. The Journal of Chemical Physics, 103 (13). 5650-5661 doi:10.1063/1.470547
Rauhut, Guntram, Puyear, Steve, Wolinski, Krzysztof, Pulay, Peter (1996) Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals. The Journal of Physical Chemistry, 100 (15). 6310-6316 doi:10.1021/jp9529127
Rauhut, Guntram, Boughton, James W., Pulay, Peter (1995) Modeling localized electron pair correlation energies. The Journal of Chemical Physics, 103 (13). 5662-5673 doi:10.1063/1.470548
Rauhut, Guntram, Werner, Hans-Joachim (2003) The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods. Physical Chemistry Chemical Physics, 5 (10). 2001pp. doi:10.1039/b212590k
Margl, Peter, Ziegler, Tom, Bloechl, Peter E. (1995) Reaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study. Journal Of The American Chemical Society, 117 (50) 12625-12634 doi:10.1021/ja00155a027
Rauhut, Guntram, Pulay, Peter (1996) Considerations regarding the local treatment of Laplace transform MPPT. Chemical Physics Letters, 248. 223-227 doi:10.1016/0009-2614(95)01321-0
Rauhut, Guntram, Schwerdtfeger, Peter (2021) Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr. Physical Review A, 103 (4). doi:10.1103/physreva.103.042819
Sun, Guangyu, Kertesz, Miklos (2001) Identification for IPR Isomers of Fullerene C82by Theoretical13C NMR Spectra Calculated by Density Functional Theory. The Journal of Physical Chemistry A, 105 (22). 5468-5472 doi:10.1021/jp004544z
 
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