Physics of Wave Phenomena
,  volume 32 ,  issue 6 ,  pages 423-430

DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type

Publication type: Journal Article
Publication date: 2024-12-26
scimago Q3
wos Q3
SJR: 0.286
CiteScore: 2.2
Impact factor: 1.3
ISSN: 1541308X, 1934807X
Abstract
Sixteen approximations of the density functional theory for calculating the structure and Raman spectra of the most stable α-phase of poly(L-lactide) (PLLA) with an orthorhombic crystalline lattice have been analyzed. It is shown that the GGA functionals OLYP and PBE provide good correspondence with experimental X-ray diffraction and Raman spectroscopy data. It is found that, when using extended basis sets of three- and four-exponential types, the choice of the functional affects the calculation results much more radically than the choice of the basis set.
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Liubimovskii S. O. et al. DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type // Physics of Wave Phenomena. 2024. Vol. 32. No. 6. pp. 423-430.
GOST all authors (up to 50) Copy
Liubimovskii S. O., Ustynyuk L., Novikov V. S., Kalinin K. T., Sedush N. G., Chvalun S. N., Gudkov S. V., Moskovskiy M. N., Nikolaeva G. Yu. DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type // Physics of Wave Phenomena. 2024. Vol. 32. No. 6. pp. 423-430.
RIS |
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RIS Copy
TY - JOUR
DO - 10.3103/s1541308x24700420
UR - https://link.springer.com/10.3103/S1541308X24700420
TI - DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type
T2 - Physics of Wave Phenomena
AU - Liubimovskii, S O
AU - Ustynyuk, L.Yu.
AU - Novikov, V S
AU - Kalinin, K T
AU - Sedush, N G
AU - Chvalun, S. N.
AU - Gudkov, S. V.
AU - Moskovskiy, M N
AU - Nikolaeva, G Yu
PY - 2024
DA - 2024/12/26
PB - Allerton Press
SP - 423-430
IS - 6
VL - 32
SN - 1541-308X
SN - 1934-807X
ER -
BibTex |
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BibTex (up to 50 authors) Copy
@article{2024_Liubimovskii,
author = {S O Liubimovskii and L.Yu. Ustynyuk and V S Novikov and K T Kalinin and N G Sedush and S. N. Chvalun and S. V. Gudkov and M N Moskovskiy and G Yu Nikolaeva},
title = {DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type},
journal = {Physics of Wave Phenomena},
year = {2024},
volume = {32},
publisher = {Allerton Press},
month = {dec},
url = {https://link.springer.com/10.3103/S1541308X24700420},
number = {6},
pages = {423--430},
doi = {10.3103/s1541308x24700420}
}
MLA
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MLA Copy
Liubimovskii, S. O., et al. “DFT Modeling of L-Lactide Decamer Structure and Raman Spectrum with Electron Density Functionals of Hybrid and GGA Type.” Physics of Wave Phenomena, vol. 32, no. 6, Dec. 2024, pp. 423-430. https://link.springer.com/10.3103/S1541308X24700420.