A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3

The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on the confinement of optical phonons in artificial systems based on III-V nitrides, grown in periodic and quasiperiodic forms. The second part of this work describes the Ab initio calculations which were carried out to obtain the optoeletronic properties of Calcium Oxide (CaO) and Calcium Carbonate (CaCO3) crystals. For periodic and quasi-periodic superlattices, we present some dynamical properties related to confined optical phonons (bulk and surface), obtained through simple theories, such as the dielectric continuous model, and using techniques such as the transfer-matrix method. The localization character of confined optical phonon modes, the magnitude of the bands in the spectrum and the power laws of these structures are presented as functions of the generation number of sequence. The ab initio calculations have been carried out using the CASTEP software (Cambridge Total Sequential Energy Package), and they were based on ultrasoft-like pseudopotentials and Density Functional Theory (DFT). Two di®erent geometry optimizations have been e®ectuated for CaO crystals and CaCO3 polymorphs, according to LDA (local density approximation) and GGA (generalized gradient approximation) approaches, determining several properties, e. g. lattice parameters, bond length, electrons density, energy band structures, electrons density of states, e®ective masses and optical properties, such as dielectric constant, absorption, re°ectivity, conductivity and refractive index. Those results were employed to investigate the confinement of excitons in spherical Si@CaCO3 and CaCO3@SiO2 quantum dots and in calcium carbonate nanoparticles, and were also employed in investigations of the photoluminescence spectra of CaCO3 crystal

Excitations and finite-size properties of an integrable supersymmetric electronic model

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

High-energy transitions of shallow magnetodonors in a GaAs/Al0.3Ga0.7As multiple quantum well

The high-energy states of a shallow donor in a GaAs/Ga0.7Al0.3As multiple-quantum-well structure subjected to a magnetic field in the growth direction are studied both theoretically and experimentally. Effects due to higher confinement subbands as well as due to the electron-phonon interaction are investigated. We show that most of the peaks in the infrared photoconductivity spectrum are due to direct transitions from the ground state to the m = +/-1 magnetodonor states associated with the first subband, but transitions to the m = +/-1 states of the third subband are also apparent. The remaining photoconductivity peaks are explained by phonon-assisted impurity transitions.

Cellulose pyrolysis and quantum chemistry

Cellulose is the major constituent of most plants of interest as renewable sources of energy and is the most extensively studied form of biomass or biomass constituent. Predicting the mass loss and product yields when cellulose is subjected to increased temperature represents a fundamental problem in the thermal release of biomass energy. Unfortunately, at this time, there is no internally consistent model of cellulose pyrolysis that can organize the varied experimental data now available or provide a guide for additional experiments. Here, we present a model of direct cellulose pyrolysis using a multistage decay scheme that we first presented in the IJQC in 1984. This decay scheme can, with the help of an inverse method of assigning reaction rates, provide a reasonable account of the direct fast pyrolysis yield measurements. The model is suggestive of dissociation states of d-glucose (C6H10O5,), the fundamental cellulose monomer. The model raises the question as to whether quantum chemistry could now provide the dissociation energies for the principal breakup modes of glucose into C-1, C-2, C-3, C-4, and C-5 compounds. These calculations would help in achieving a more fundamental description of volatile generation from cellulose pyrolysis and could serve as a guide for treating hemicellulose and lignin, the other major biomass constituents. Such advances could lead to the development of a predictive science of biomass pyrolysis that would facilitate the design of liquifiers and gasifiers based upon renewable feedstocks. (C) 1998 John Wiley & Sons, Inc.

Nonlinear Lattice Within Supersymmetric Quantum Mechanics Formalism

In the last decades, the study of nonlinear one dimensional lattices has attracted much attention of the scientific community. One of these lattices is related to a simplified model for the DNA molecule, allowing to recover experimental results, such as the denaturation of DNA double helix. Inspired by this model we construct a Hamiltonian for a reflectionless potential through the Supersymmetric Quantum Mechanics formalism, SQM. Thermodynamical properties of such one dimensional lattice are evaluated aming possible biological applications.

A new type of confinement for the Morse potential

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum description of spin tunneling in magnetic molecules

Starting from a phenomenological Hamiltonian originally written in terms of angular momentum operators we derive a new quantum angle-based Hamiltonian that allows for a discussion on the quantum spin tunneling. The study of the applicability of the present approach, carried out in calculations with a soluble quasi-spin model, shows that we are allowed to use our method in the description of physical systems such as the Mn12-acetate molecule, as well as the octanuclear iron cluster, Fe8, in a reliable way. With the present description the interpretation of the spin tunneling is seen to be direct, the spectra and energy barriers of those systems are obtained, and it is shown that they agree with the experimental ones. (c) 2006 Elsevier B.V. All rights reserved.

Intersubband plasmon-phonon modes in quantum wires at high temperatures

Coupled intersubband plasmon-phonon modes are studied in a multisubband parabolic quantum wire at room temperatures. These modes are found by calculating the spectral weight function which is related to the inelastic Raman spectra. We use a 13 subband model. The plasmon-phonon coupling strongly modifies the dispersion relation of the intersubband modes in the vicinity of the optical phonon frequency omega(LO). Extra modes show up as a result of the electron-phonon interaction. We carefully study the density and temperature dependence of these extra modes. We also show that coupled intersubband plasmon-phonon modes should be observed for temperatures as high as 300 K.

Isomery of SU3 states in the strictly restricted dynamics model

Employing the general principles of classification of SU3 states, we have found 285 quantum number isomers (QNI), i.e. nuclei for which there are two possible SU3 quantum number sets, characterized by the maximal eigenvalue of the SU3 group Casimir operator, at the minimal value N-0(min) for the quantum number N-0 of the group U3(A-1) symmetric representation, allowed by the Pauli principle. 41 of these QNI can be attributed to the nun-excited, ground SU3 configurations of realistic nuclei. Two examples of QNI: Si-28 and Zn-60, have been studied in detail in the framework of the strictly restricted dynamics model (SRDM).

Renormalized new solutions for the massless Thirring model

We present a nonperturbative study of the (1 + 1)-dimensional massless Thirring model by using path integral methods. The regularization ambiguities - coming from the computation of the fermionic determinant - allow to find new solution types for the model. At quantum level the Ward identity for the 1PI 2-point function for the fermionic current separates such solutions in two phases or sectors, the first one has a local gauge symmetry that is implemented at quantum level and the other one without this symmetry. The symmetric phase is a new solution which is unrelated to the previous studies of the model and, in the nonsymmetric phase there are solutions that for some values of the ambiguity parameter are related to well-known solutions of the model. We construct the Schwinger-Dyson equations and the Ward identities. We make a detailed analysis of their UV divergence structure and, after, we perform a nonperturbative regularization and renormalization of the model.

Quantitative aspects of entanglement in the driven Jaynes-Cummings model

Adopting the framework of the Jaynes-Cummings model with an external quantum field, we obtain exact analytical expressions of the normally ordered moments for any kind of cavity and driving fields. Such analytical results are expressed in the integral form, with their integrands having a commom term that describes the product of the Glauber-Sudarshan quasiprobability distribution functions for each field, and a kernel responsible for the entanglement. Considering a specific initial state of the tripartite system, the normally ordered moments are then applied to investigate not only the squeezing effect and the nonlocal correlation measure based on the total variance of a pair of Einstein-Podolsky-Rosen type operators for continuous variable systems, but also the Shchukin-Vogel criterion. This kind of numerical investigation constitutes the first quantitative characterization of the entanglement properties for the driven Jaynes-Cummings model.

Nonabelian Toda theories from parafermionic reductions of the WZW model

We investigate a class of conformal nonabelian-Toda models representing noncompact SL(2, R)/U(1) parafermions (PF) interacting with specific abelian Toda theories and having a global U(1) symmetry. A systematic derivation of the conserved currents, their algebras, and the exact solution of these models are presented. An important property of this class of models is the affine SL(2, R)(q) algebra spanned by charges of the chiral and antichiral nonlocal currents and the U(1) charge. The classical (Poisson brackets) algebras of symmetries VG(n), of these models appear to be of mixed PF-WG(n) type. They contain together with the local quadratic terms specific for the W-n-algebras the nonlocal terms similar to the ones of the classical PF-algebra. The renormalization of the spins of the nonlocal currents is the main new feature of the quantum VA(n)-algebras. The quantum VA(2)-algebra and its degenerate representations are studied in detail. (C) 1999 Academic Press.

Semiclassical particle spectrum of double sine-Gordon model

We present new theoretical results on the spectrum of the quantum field theory of the double sine-Gordon model. This non-integrable model displays different varieties of kink excitations and bound states thereof. Their mass can be obtained by using a semiclassical expression of the matrix elements of the local fields. In certain regions of the coupling-constants space the semiclassical method provides a picture which is complementary to the one of the form factor perturbation theory, since the two techniques give information about the mass of different types of excitations. In other regions the two methods are comparable, since they describe the same kind of particles. Furthermore, the semiclassical picture is particularly suited to describe the phenomenon of false vacuum decay, and it also accounts in a natural way the presence of resonance states and the occurrence of a phase transition. (C) 2004 Elsevier B.V. All rights reserved.

Semiclassical scaling functions of sine-Gordon model

We present an analytic study of the finite size effects in sine-Gordon model, based on the semi-classical quantization of an appropriate kink background defined on a cylindrical geometry. The quasi-periodic kink is realized as an elliptic function with its real period related to the size of the system. The stability equation for the small quantum fluctuations around this classical background is of Lame type and the corresponding energy eigenvalues are selected inside the allowed bands by imposing periodic boundary conditions. We derive analytical expressions for the ground state and excited states scaling functions, which provide an explicit description of the flow between the IR and UV regimes of the model. Finally, the semiclassical form factors and two-point functions of the basic field and of the energy operator are obtained, completing the semiclassical quantization of the sine-Gordon model on the cylinder. (C) 2004 Elsevier B.V. All rights reserved.