Browsing by Subject "DFT"
Now showing items 1-20 of 32
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(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 ...
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(MDPI AG, 2017)A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB) formation in four ...
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(Springer New York LLC, 2018)© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. Hydroxyl radical reduction and peroxide bond breaking in hydrogen peroxide are reactions involved in various processes such as the Fenton reaction, which has ...
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(Scholars Research Library, 2016)An analysis of the relationships between electronic structure and the inhibition of the kinase activity of VEGFR-2 was carried out for a series of 1-(4-((2-oxoindolin-3-ylidene)amino)phenyl)-3-arylureas. A similar study ...
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(MDPI AG, 2019)© 2019 by the authors.Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active ...
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(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 ...
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(2003)The electrochemical behavior of two representative 2,3-dihydro-7H-dibenzo[de,h]quinolin-7-ones was determined using cyclic voltammetry in DMSO as solvent and rationalized by quantum chemical calculations using ab initio ...
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(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 ...
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(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 ...
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(Soc. Chilena de Química, 2020)The bioorganometallic compounds 2-cyrhetrenyl-5-nitro-benzimidazole (Bzn-1) and 2-ferrocenyl-5-nitro-benzimidazole (Bzn-2) have been proposed as potential anti-Trypanosoma cruzi agents. In this regard, electrochemical, ...
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(2005)The ESR spectra of radicals obtained by electrolytic reduction of 2-acylpyridines and 6,6′-diacyl-2,2′-bipyridines were measured in dimethylsulfoxide (DMSO) and analyzed by quantum chemical calculations. The electrochemistry ...
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(MDPI, 2021)The mixed lineage leukemia 3 or MLL3 is the enzyme in charge of the writing of an epigenetic mark through the methylation of lysine 4 from the N-terminal domain of histone 3 and its deregulation has been related to several ...
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(Elsevier, 2017)Density Functional Theory (DFT) has been used to study structural and electronic properties of new compounds based on V-implanted Si and their potential as infrared photodetectors. Effects derived from the implantation of ...
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(Springer, 2013)We present a theoretical study of the water gas shift reaction taking place on zirconia surfaces modeled by monoclinic and tetragonal clusters. In order to understand the charge transfer between the active species, in ...
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(Elsevier, 2018-06)Emerging and re-emerging epidemic diseases pose an ongoing threat to global health. Currently, Enterobactin and Enterobactin derivatives have gained interest, owing to their potential application in the pharmaceutical ...
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(2011)A set of regioisomeric pairs of tricyclic hydroquinones, analogues of antitumor 9,10-dihydroxy-4,4-dimethyl-5,8-dihydroanthracen-1(4H)-one (1) and other derivatives, were synthesized and their regiochemistry and NMR spectra ...
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(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 ...
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(Elsevier B.V., 2017)© 2017 Elsevier B.V.A complete theoretical characterization of the factors involved in the stabilization of hybrid laminar composites is reported, with the purpose of understanding the main interactions involved in the ...
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(MDPI AG, 2016)A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry ...
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(Elsevier, 2020)The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure ...
