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1
Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-3966-y
Abstract: In the present study, we tested the widely used density functionals BP86, PBE, OLYP, TPSS, M06-L, B3LYP, PBE0, mPW1PW, B97, BHandHLYP, TPSS0, M06, M06-2X, CAM-B3LYP, ωB97x, and B2PLYP with the cc-pCVQZ basis set in calculations…
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Keywords:
b3lyp n07d;
performance dft;
dipole dipole;
hyperfine coupling ... See more keywords
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0
Published in 2019 at "Journal of the Taiwan Institute of Chemical Engineers"
DOI: 10.1016/j.jtice.2019.06.005
Abstract: Abstract 5-Phenyltetrazole (PT), 5-(2-Bromophenyl)-1H-Tetrazole (5-2-BPT), 5-(4-Bromophenyl)-2H-Tetrazole (5-4-BPT) as inhibitors for Cu corrosion in 0.5 M H 2 SO 4 were evaluated via experimental and DFT methods. Electrochemical test data show that they are all mixed-type inhibitors…
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Keywords:
dft methods;
via experimental;
corrosion;
experimental dft ... See more keywords
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3
Published in 2023 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.2c03475
Abstract: Progress in the design of functional perovskite oxides relies on advances in density functional theory (DFT) methods to efficiently and effectively model complex systems composed of several transition-metal ions. This work reports the application of…
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Keywords:
insulating transition;
dft methods;
metal insulating;
perovskite ... See more keywords
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1
Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1662127
Abstract: ABSTRACT The structural, electronic, intramolecular charge transfer (ICT) and nonlinear optical (NLO) properties of the donor-π-acceptor (D-π-A) azo linked dyes bearing coumarin thiophene bridge with different acceptors were inspected by Z-scan and DFT methods. The…
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Keywords:
dft;
scan dft;
nlo characteristics;
dft methods ... See more keywords
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1
Published in 2022 at "Molecules"
DOI: 10.3390/molecules27238567
Abstract: Accurate conformational energetics of molecules are of great significance to understand maby chemical properties. They are also fundamental for high-quality parameterization of force fields. Traditionally, accurate conformational profiles are obtained with density functional theory (DFT)…
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Keywords:
energy profiles;
conformational energy;
dft methods;
energy ... See more keywords