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Coot is a molecular-graphics application for model building and validation of biological macromolecules. The program displays electron-density maps and atomic models and allows model manipulations such as idealization, r...

A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alte...

The equation of motion of a system of 864 particles interacting through a Lennard-Jones potential has been integrated for various values of the temperature and density, relative, generally, to a fluid state. The equilibr...

En la presente tesis se abordan los efectos de la presión sobre la estructura y movilidad de las proteínas, poniendo especial atención sobre todos aquellos parámetros relacionados directa o indirectamente con el efec...

El uso de productos naturales como suplementos nutricionales y fármacos requiere conocer con exactitud el contenido de algunos metales tóxicos para el hombre, tales como Cd, Pb, As y Hg. El D-OO3 es un principio activo...

Abstract The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth-century experimental chemistry and has continued to serve as ...

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functio...

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report ...

El trabajo aborda el estudio de sistemas oxídicos con potencialidad catalítica comprendiendo etapas de síntesis inorgánica, de caracterización fisicoquímica y de aplicación de los materiales obtenidos, siendo tant...

Muchos vegetales suelen expresar una serie de péptidos ricos en ácido glutámico y cisteína, denominados fitoquelatinas o péptidos y-EC (y-glutamilcisteína), cuyo nivel se incrementa cuando aquellos son expuestos a ...

CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-g...

Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb pot...

Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovale...

Materias / palabras clave: measurement science and instrumentation, atomic; molecular; optical and plasma physics, spectroscopy and microscopy, biophysics and biological physics, biomaterials, characterization and evaluation of materials; Science:...

Materias / palabras clave: particle physics, physics, space physics, atomic physics, molecular physics; Science: Physics

Materias / palabras clave: solid state physics, quantum physics, nanophysics, nuclear physics, molecular physics, atomic physics; Science: Physics

Materias / palabras clave: condenced matter physics, quantum optics, atomic and molecular physics, biophysics, applied physics; Science: Physics

Materias / palabras clave: nanomaterials, functional materials, theories, computations, atomic and molecular, surfaces and interfaces; Science: Chemistry; Science: Physics

Materias / palabras clave: hydrogen generation and production, hydrogen storage, hydrogen applications, hydrogen properties, reactions with hydrogen, atomic and molecular hydrogen; Science: Science (General)

Materias / palabras clave: condensed matter and materials, atomic molecular and optical physics, cosmology and astrophysics, nuclear physics, particles and fields, quantum information science and technology; Science: Physics