标题
Blue M2: an intermediate melanoidin studied via conceptual DFT
作者
关键词
Melanoidins, Blue-M2, Conceptual DFT, Chemical reactivity, Dual descriptor, Parr function, Maximum absorption wavelength
出版物
JOURNAL OF MOLECULAR MODELING
Volume 24, Issue 6, Pages -
出版商
Springer Nature
发表日期
2018-05-31
DOI
10.1007/s00894-018-3673-0
参考文献
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- (2017) Tamires Lima Pereira et al. JOURNAL OF MOLECULAR MODELING
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- (2017) Sebastián Sastre et al. MOLECULES
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- (2015) Jorge Ignacio Martínez-Araya et al. CHEMICAL PHYSICS LETTERS
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