Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27468
Abstract: The present computational study provides a benchmark of density functional theory (DFT) methods in describing hydrogen evolution processes catalyzed by [Cp*Rh]‐containing organometallic complexes. A test set was composed of 26 elementary reactions featuring chemical transformations… read more here.
Keywords: kcal mol; evolution processes; hydrogen evolution; dft methods ... See more keywords
Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
Sign Up to like & getrecommendations! 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… read more here.
Keywords: b3lyp n07d; performance dft; dipole dipole; hyperfine coupling ... See more keywords
Insights into the inhibition mechanism of three 5-phenyltetrazole derivatives for copper corrosion in sulfuric acid medium via experimental and DFT methods
Sign Up to like & getrecommendations! 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… read more here.
Keywords: dft methods; via experimental; corrosion; experimental dft ... See more keywords
Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ (0 < δ < 1) Modeled by DFT Methods
Sign Up to like & getrecommendations! 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… read more here.
Keywords: insulating transition; dft methods; metal insulating; perovskite ... See more keywords
NLO characteristics of D-π-A coumarin-thiophene bridged azo dyes by Z-scan and DFT methods
Sign Up to like & getrecommendations! 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… read more here.
Keywords: dft; scan dft; nlo characteristics; dft methods ... See more keywords
An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules
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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)… read more here.
Keywords: energy profiles; conformational energy; dft methods; energy ... See more keywords
An Assessment of Dispersion-Corrected DFT Methods for Modeling Nonbonded Interactions in Protein Kinase Inhibitor Complexes
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DOI: 10.3390/molecules29020304
Abstract: Accurate modeling of nonbonded interactions between protein kinases and their small molecule inhibitors is essential for structure-based drug design. Quantum chemical methods such as density functional theory (DFT) hold significant promise for quantifying the strengths… read more here.
Keywords: nonbonded interactions; protein kinase; kinase inhibitor; dft methods ... See more keywords