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In this paper, we report the results of first-principles calculation of 2H-MoSe2 thermodynamic properties within the quasi-harmonic approximation. The focus of the article is on the temperature dependencies of the heat ...

The study examines the directions of development of the European food market and identifies the probable trends of its further transformation. It reveals the main tendencies of Ukraine’s agri-food foreign trade in the ...

The agreement between theoretical and experimental vibrational circular dichroism curves of (4R,9R,10R)-(+)-african-l(5)-ene-2,6-dione (1) and (4R,9S,10R)-lippifoli-l(6)-en-5-one (2), isolated from the widely used plant ...

El análisis estadístico es fundamental en el campo de la investigación epidemiológica. De todas maneras, el software comercial para análisis estadístico es demasiado caro para un uso personal. Algunos programas gra...

Se presentan dos nuevos métodos de cálculo de parámetros farmacocinéticos para fámacos que administrados por vía extravacular se comportan según el modelo de un compartimiento con cinética lineal. Ambos son aprop...

En este trabajo presentamos un estudio conformacional comparativo empleando diferentes métodos de cálculo en algunas moléculas de interés farmacológico: histamina, α(R), β(S) dimetilhistamina y anfetamina. En este...

The present paper poses a new method for computing the rotation of a ball in sport training situations, when the ball is approaching the goal line. The proposed method significantly reduces the hardware requirements asso...

Las características conformacionales y electrónicas del acido valproico (vpa), valpramida (vpd), valproato de etilo (evp), valproato de propilo (pvp), valproato de butilo (bvp), valproato de isobutilo (ibvp) y valproat...

La programación funcional (PF) es uno de los paradigmas más difundidos de programación, entre los cuales también debe mencionarse a la programación imperativa (PI) y la programación orientada a objetos (POO). Prece...

A short synthetic approach allowed the preparation, in two steps, of (3S,4R)- and (3R,4R)-2- methylene-3-hydroxy-4-(hydroxymethyl)-γ-butyrolactones from 2,3-O-(3-pentylidene)-D-glyceraldehyde, with overall yields of 32 ...

"Vaca Muerta Formation in Neuquén Basin, Argentina, is one of the great worldwide promises given its potential as a non-conventional reservoir. Because of the intrinsic heterogeneity and low permeability, hydraulic frac...

"El presente trabajo es un análisis, desde un punto de vista de la ingeniería, del funcionamiento y actividad de la Cámara de Diputados de la Nación Argentina. El foco está puesto en el diseño de indicadores y cál...

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implementing new features including drawing the exte...

Preface to the Fourth Edition. 1 Biomechanics as an Interdiscipline. 1.0 Introduction. 1.1 Measurement, Description, Analysis, and Assessment. 1.2 Biomechanics and its Relationship with Physiology and Anatomy. 1.3 Scope ...

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential mat...

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

Since its introduction in 2001, MrBayes has grown in popularity as a software package for Bayesian phylogenetic inference using Markov chain Monte Carlo (MCMC) methods. With this note, we announce the release of version ...

We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functio...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-pri...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approxi...

An exact derivation of the Scherrer equation is given for particles of spherical shape, values of the constant for half-value breadth and for integral breadth being obtained. Various approximation methods which have been...