Konu "Tddft" için Fizik Bölümü listeleme
Toplam kayıt 2, listelenen: 1-2
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Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid
(Taylor & Francis LTD, 2017)Conformers of N-methacryloyl-(L)-glutamic acid (MAGA, C9H13NO5) in the gas phase, benzene or methanol environment were searched by the density functional theory (DFT) and time-dependent DFT. Selected conformational isomers ... -
Dft/Tddft Investigation on the Electronic Structures and Spectral Characteristics of C5H3Xos (X = H, F, Cl Or Br)
(Maik Nauka/Interperiodica/Springer, 2017)Halogen and solvent effects on the conformational, vibrational, and electronic characteristics of thiophene-2-carbaldehyde (T2C, C5H4OS) and thiophene-2-carbonyl-halogens [C5H3XOS, X = F (T2C-F), Cl (T2C-Cl), and Br (T2C-Br)] ...