Journal ArticleDOI
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
TLDR
The B3PW91 hybrid density functional has been used for decades but its three empirical parameters were copied straightforwardly from the B3pW91 functional as mentioned in this paper, and the serious flaw of B3LYP for the enthalpies of formation of large organic molecules and the qualitative failure of b3LyP for organic chemical reactivity are caused by these arbitrary parameters.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-07-01. It has received 55 citations till now. The article focuses on the topics: Reactivity (chemistry) & Thermochemistry.read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Density functional theory is straying from the path toward the exact functional.
TL;DR: The energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals, were found to become closer to the exact ones until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.
Journal ArticleDOI
3D structured laser engraves decorated with gold nanoparticle SERS chips for paraquat herbicide detection in environments
Raju Botta,Pitak Eiamchai,Mati Horprathum,Saksorn Limwichean,Chanunthorn Chananonnawathorn,Viyapol Patthanasettakul,Ryo Maezono,Apichai Jomphoak,Noppadon Nuntawong +8 more
TL;DR: In this paper, the authors reported the fabrication of a new SERS-active substrate composed of Au nanostructures grown on aluminum sheets marked with laser lines (L-Mark SERS chips).
Journal ArticleDOI
Corrosion inhibition of mild steel by 2-(2-methoxybenzylidene) hydrazine-1-carbothioamide in hydrochloric acid solution: Experimental measurements and quantum chemical calculations
Hana Ferkous,Souad Djellali,Rachid Sahraoui,Yacine Benguerba,Hamza Behloul,Alaaddin Cukurovali +5 more
TL;DR: In this paper, the effect of 2-(2-methoxybenzylidene) hydrazine-1-carbothioamide (MBHCA) for mild steel in acidic medium (HCl/1-M) is evaluated using polarization tests (potentiodynamic), electrochemical impedance spectroscopy (EIS) and gravimetric method.
Journal ArticleDOI
Benchmarking Magnetizabilities with Recent Density Functionals.
TL;DR: It is demonstrated that magnetizabilities can be calculated by numerical integration of magnetizability density; this approach is implemented as a new feature in the gauge-including magnetically induced current (GIMIC) method.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.