Buscar
Mostrando ítems 1-10 de 217
Nuclear Fukui functions from nonintegral electron number calculations
(2007)
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
A DFT analysis of the strain-induced regioselective[2+2]cycloaddition of benzyne possessing fused four-membered ring
(2005)
The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dimmer at different levels of theory.
(2013-06-28)
Calculations of the electronic structure of a stacked dimmer sequence from the D-(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum ...
Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family
(Elsevier, 2017)
Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
A DFT Study of the Inhibition of the Papain-like Protease (PLpro) from the SARS Coronavirus by a Group of 4-Piperidinecarboxamide Derivatives
(2014)
We present an analysis of the relationships between the electronic structure and the SARS
coronavirus papain-like protease inhibitory capacity of a series of 4-piperidinecarboxamide derivatives. The
electronic structure ...
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 ...
Structural antitumoral activity relationships of synthetic chalcones
(2009)
Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2'-hydroxychalcones resulted in apoptosis induction ...
Biotransformation of Stypotriol triacetate by Aspergillus niger
(2011)
Biological transformation of the meroditerpenoid, stypotriol triacetate (1) by the fungi Aspergillus niger, Cunninghamella elegans, Gibberella fujikuroi and Mucor plumbeus was studied. The incubation of 1 with A. niger ...