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A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction
(Elsevier, 2015)
© 2015 Elsevier B.V.The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]42+ interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide ...
A comparative study between post-Hartree–Fock methods and density functional theory in closed-shell aurophilic attraction
(Elsevier, 2015)
The inter- and intramolecular aurophilic [ClAuPH3]2, [S(AuPH3)2] and [AuPH3]4
2+ interactions were studied
using ab initio post-Hartree–Fock and DFT methodologies. The post-Hartree–Fock methods provide
results closer ...
Density-functional theory with dispersion-correcting potentials for methane: Bridging the efficiency and accuracy gap between high-level wave function and classical molecular mechanics methods
(2013)
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately ...
Theoretical investigation of the OH-initiated atmospheric decomposition of chlorpyrifos and chlorpyrifos-methyl
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE QUÍMICAPrograma de Pós-Graduação em QuímicaUFMG, 2020-10-02)
This work aimed for an elucidation of the mechanism of tropospheric decomposition of the organophosphorus pesticides chlorpyrifos and chlorpyrifos-methyl using calculations based on the density functional theory (DFT) with ...
Nature of C60 and C70 fullerene encapsulation in a porphyrin- and metalloporphyrin-based cage: Insights from dispersion-corrected density functional theory calculations
(John Wiley and Sons, 2020)
The search for efficient synthetic hosts able to encapsulate fullerenes has attracted attention with regard to the purification and formation of ordered supramolecular architectures. This study of a porphyrin-based cage ...
On the performance of van der Waals corrected-density functional theory in describing the atomic hydrogen physisorption on graphite
(Elsevier Science, 2010-11)
The atomic hydrogen physisorption on graphite was studied using the hydrogen-coronene model system and the van der Waals corrected-density functional theory (DFT + vdW). The results show that H preferentially occupies the ...
Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces
(Amer Chemical Soc, 2018-01-25)
Pairwise van der Waals (vdW) corrections have been routinely added to density functional theory (DFT) adsorption studies of inorganic or organic molecules on solid surfaces, however, comparative studies of the available ...
Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
(2013)
We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), ...