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Materias / palabras clave: molecules, lusters and aaerosols, new materials, energy and catalysis, biomaterials, biophysics; Science: Physics; Science: Chemistry

Materias / palabras clave: Física; Enseñanza de la física; Desarrollo de los currículos; Physics; Chemical engineering; Study and teaching

The solar chemical composition is an important ingredient in our understanding of the formation, structure, and evolution of both the Sun and our Solar System. Furthermore, it is an essential reference standard against w...

Materias / palabras clave: Brownian motion; Diffusion; Statistical physics; Action (physics); Chemical reaction; Particle (ecology); Diffusion process; Classical mechanics; Motion (physics); Field (mathematics); Physics; Mechanics

Materias / palabras clave: Multiplet; Chemical state; Spectral line; X-ray photoelectron spectroscopy; Chemistry; Binding energy; Transition metal; Chemical species; Analytical Chemistry (journal); Atomic physics; Physics; Nuclear magnetic resonan...

1 The Atmosphere. 2 Atmospheric Trace Constituents. 3 Chemical Kinetics. 4 Atmospheric Radiation and Photochemistry. 5 Chemistry of the Stratosphere. 6 Chemistry of the Troposphere. 7 Chemistry of the Atmospheric Aqueous...

The term ``sensitized luminescence'' in crystalline phosphors refers to the phenomenon whereby an impurity (activator, or emitter) is enabled to luminesce upon the absorption of light in a different type of center (sensi...

Materias / palabras clave: Chemistry; Dielectric; Ab initio; Electric field; Polarization (electrochemistry); Electrostatics; Wave function; Ab initio quantum chemistry methods; Chemical physics; Solvent; Solvent effects; Molecular physics

The theory of the kinetics of phase change is developed with the experimentally supported assumptions that the new phase is nucleated by germ nuclei which already exist in the old phase, and whose number can be altered b...

Abstract It is suggested that a system of chemical substances, called morphogens, reacting together and diffusing through a tissue, is adequate to account for the main phenomena of morphogenesis. Such a system, although ...

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...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

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 ...

Ab initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the sec...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe tha...

We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results ...

Materias / palabras clave: Macromolecule; Protein Data Bank (RCSB PDB); Protein Data Bank; Biological system; Macromolecular Substances; Chemistry; Protein function; Inference; Computer science; Chemical physics; Statistical physics; Data mining

Materias / palabras clave: Intermolecular force; Surface (topology); Materials science; Surface force; Chemical physics; Physics; Classical mechanics; Geometry; Mathematics; Quantum mechanics; Molecule

Materias / palabras clave: Intermolecular force; Surface (topology); Surface force; Chemical physics; Chemistry; Mathematics; Physics; Classical mechanics; Geometry; Organic chemistry; Molecule

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRESISTANCE OF SOLID SURFACES TO WETTING BY WATERRobert N. WenzelCite this: Ind. Eng. Chem. 1936, 28, 8, 988–994Publication Date (Print):August 1, 1936Publication History Publ...

Abstract

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...