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出典(authority):フリー百科事典『ウィキペディア（Wikipedia）』「2013/08/19 14:48:23」(JST)

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Renuga Devi TS1, Sharmi kumar J2, Ramkumaar GR3.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2014 Dec 10;133:214-22. doi: 10.1016/j.saa.2014.04.152. Epub 2014 May 15.
The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400cm(-1) and 4000-50cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the aug
PMID 24945862

Mirzoyan N1, Kamyshny A Jr2, Halevy I1.
Geochemical transactions.Geochem Trans.2014 Aug 12;15(1):10. eCollection 2014.
BACKGROUND: Pyrite is one of the most abundant and widespread of the sulfide minerals with a central role in biogeochemical cycles of iron and sulfur. Due to its diverse roles in the natural and anthropogenic sulfur cycle, pyrite has been extensively studied in various experimental investigations of
PMID 25221435

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.

Papadatos G, van Westen GJ, Croset S, Santos R, Trubian S, Overington JP.
Journal of cheminformatics.J Cheminform.2014 Aug 12;6(1):40. eCollection 2014.
BACKGROUND: The large increase in the number of scientific publications has fuelled a need for semi- and fully automated text mining approaches in order to assist in the triage process, both for individual scientists and also for larger-scale data extraction and curation into public databases. Here,
PMID 25221627

NORITAKE Fumiya
Journal of Computer Chemistry, Japan -International Edition 5(0), n/a, 2019
… In this study, I checked the reproducibility of various model chemistries and basis sets, and found that employing the post-Hartree-Fock method and a larger basis set (at least, aug-cc-pVTZ) is necessary for accurate calculation of the disiloxane molecule. … pyrosilisic acid molecule is calculated by using the coupled cluster method concerning three excited electrons and the aug-cc-pVTZ basis set. …
NAID 130007613838

Infrared spectra of 3-hydroxy-(1H)-pyridinium cation and 3-hydroxy-(1H)-pyridinyl radical isolated in solid para-hydrogen

Tsuge Masashi,Lai Chia-Peng,Lee Yuan-Pern
Journal of chemical physics 149(1), 014306, 2018-07-07
… Observed vibrational wavenumbers and relative intensities of these species agree satisfactorily with the scaled harmonic vibrational wavenumbers and IR intensities predicted with the B3LYP/aug-cc-pVTZ method. …
NAID 120006501201