Search results for "basis"

Computational study of the interaction of proflavine with d(ATATATATAT)2 and d(GCGCGCGCGC)2

2009

Abstract The interaction of proflavine (PR) with two B-DNA decamers of alternating AT and GC sequence, called [deca(dG-dC)]2 and [deca(dA-dT)]2, respectively, was computationally investigated by the ONIOM method, exploiting a three-layer QM/QM/MM hybrid approach. The highest level QM method was applied to the model system, which comprises the intercalation site (5th and 6th base pairs) and the inserted PR molecule. The connecting sugar phosphate backbone was added in the medium layer region. Both higher and medium level layers, differing in the size of the basis set used, were treated by the DFT MPWB1K functional. The full system in the lower layer was described by the empirical AMBER force…

Sustainable Method Using Filtering Techniques for a Fermentation Process State Estimation

2020

Winemaking is concerned about sustainable energy availability that implies new methods for process monitoring and control. The aim of this paper is to realize a comparative analysis of the possibilities offered using estimation techniques, balances, and filtering techniques such as the Kalman filter (KF) and the extended Kalman filter (EKF), to obtain indirect information about the alcoholic fermentation process during winemaking. Thus, an estimation solution of the process variables in the exponential growing phase is proposed, using an extended observer. In addition, two estimation solutions of this process with the EKF and an estimation of the decay phase of the fermentation process are …

The taint of torture and the brazilian legal system

2019

In Brazil, the practice of torture intertwines deeply with its own history. The literature on the subject has had a greater intensification on its registers during the Dictatorial Regime (1964 to 1985). In spite of the Brazilian Constitution of 1988, Brazil only makes efforts to investigate the crimes of torture of this period to comply with the provisions of the United Nations in 2011. Within this scenario, the NationalTruth Commission (Law 12.528, of November 2011) was created with the purpose of clarifying the facts and circumstances of cases concerning human rights violations, as well as the Law on Access to Information (Law 12.527 of November 2011), which have regulated the constitutio…

Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones

2016

Device engineering in organic electronics, an active area of research, requires knowledge of the energy levels of organic materials (traditionally but ambiguously denoted as HOMO and LUMO). These can be effectively determined by electrochemical investigation, but yet more effective would be quantum chemical (QC) computation of these quantities. However, there is no consensus on the computational method in the research community. Ongoing discussions often focus on choosing the right density functional method, but neglect other model parameters, in particular, the basis set. This study considers comparison of various methodologies and parameters for predicting ionization energy I and electron…

Brief an Garlieb H. Merkel

1799

Ms. 930a, Nr. 8, Bl. 22r-23v Böttiger, Karl August. Brief an Garlieb H. Merkel, Weimar, d[en] 13. November 1797 Autora rokraksts / Autograph, vācu, angļu un latīņu val. / Deutsch, Englisch und Latein [4] lpp. / S. Attēlu numuri / Bildnummern: 930a-008-1 – 930a-008-4 Der Verfasser nennt in diesem inhaltsreichen Brief zahlreiche Namen und hält nicht nur die Verbindung mit Merkel, die aus dessen erstem Aufenthalt in Weimar resultierte, aufrecht, sondern gibt ihm weitere Hinweise und Empfehlung für seinen weiteren Aufenthalt in Dänemark. So rät er zur Übersetzung dreier Romane aus dem Englischen, darunter Jane Wests „A gossip's story“ (London 1796). Ferner bittet der Verfasser Merkel um Gefälli…

Neutral and charged pion properties under strong magnetic fields in the NJL model

2019

In the framework of the Nambu-Jona-Lasino (NJL) model, we study the effect of an intense external uniform magnetic field on neutral and charged pion masses and decay form factors. In particular, the treatment of charged pions is carried out on the basis of the Ritus eigenfunction approach to magnetized relativistic systems. Our analysis shows that in the presence of the magnetic field three and four nonvanishing pion-to-vacuum hadronic form factors can be obtained for the case of the neutral and charged pions, respectively. As expected, it is seen that for nonzero magnetic field the π⁰ meson can still be treated as a pseudo Nambu-Goldstone boson, and consequently the corresponding form fact…

Radon-Nikodym derivatives of finitely additive interval measures taking values in a Banach space with basis

2011

Let X be a Banach space with a Schauder basis {en}, and let Φ(I)= ∑n en ∫I fn(t)dt be a finitely additive interval measure on the unit interval [0, 1], where the integrals are taken in the sense of Henstock–Kurzweil. Necessary and sufficient conditions are given for Φ to be the indefinite integral of a Henstock–Kurzweil–Pettis (or Henstock, or variational Henstock) integrable function f:[0, 1] → X.

2021

FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…

A density functional study of flavonoid compounds with anti-HIV activity.

2005

Abstract Quantum chemical calculations at the DFT/B3LYP theory level, with the 6-31G* basis set, was employed to calculate a set of molecular properties of 26 flavonoid compounds with anti-HIV activity. The correlation between biological activity and structural properties was obtained by using the multiple linear regression method. The model obtained showed not only statistical significance but also predictive ability. We demonstrate in this paper that the anti-HIV activity of compounds can be related with the molecular hydrophobicity (ClogP), the electronegativity ( χ ) and the charges on some key atoms, while that the toxicity can be related with the electronic affinities (EA), ClogP and …

Pbca-Type In2O3: The High-Pressure Post-Corundum phase at Room Temperature.

2014

High-pressure powder X-ray diffraction and Raman scattering measurements in cubic bixbyite-type indium oxide (c-In2O3) have been performed at room temperature. On increasing pressure c-In2O3 undergoes a transition to the Rh2O3-II structure but on decreasing pressure Rh2O3-II-type In2O3 undergoes a transition to a previously unknown phase with Pbca space group which is isostructural to Rh2O3-III. On further decrease of pressure, we observed a phase transition to the metastable corundum-type In2O3 near room conditions. Recompression of the metastable corundum-type In2O3 at room temperature leads to a transition to the Rh2O3-III phase, thus showing that the Rh2O3-III phase is the post-corundum…