Buscar recursos académicos

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

Materias / palabras clave: Plasmon; Photonics; Limit (mathematics); Diffraction; Nanotechnology; Engineering physics; Physics; Optics; Materials science; Mathematics; Mathematical analysis

Materias / palabras clave: Mathematics; Linear operators; Characterization (materials science); Pure mathematics; Operator theory; Algebra over a field; Applied mathematics; Mathematical analysis; Physics; Optics; Bounded function

International audience

Uncertainties in measurements probability distributions error analysis estimates of means and errors Monte Carlo techniques dependent and independent variables least-squares fit to a polynomial least-squares fit to an ar...

Materias / palabras clave: Conservation law; Riemann hypothesis; Mathematics; Property (philosophy); Riemann problem; Sequence (biology); Construct (python library); Applied mathematics; Matrix (chemical analysis); Order (exchange); Mathematical a...

Anomaly detection is an important problem that has been researched within diverse research areas and application domains. Many anomaly detection techniques have been specifically developed for certain application domains...

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on...

This paper considers the model problem of reconstructing an object from incomplete frequency samples. Consider a discrete-time signal f/spl isin/C/sup N/ and a randomly chosen set of frequencies /spl Omega/. Is it possib...

A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that t...

In this book the authors present classical and recent results for matrix analysis that have proved to be important to applied mathematics. Facts about matrices, beyond those found in an elementary linear algebra course, ...

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of...

Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)...

In order to find an upper theoretical limit for the efficiency of p-n junction solar energy converters, a limiting efficiency, called the detailed balance limit of efficiency, has been calculated for an ideal case in whi...

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

Abstract This paper discusses the applicability of statistics to a wide field of problems. Examples of simple and complex distributions are given.

The distinct element method is a numerical model capable of describing the mechanical behaviour of assemblies of discs and spheres. The method is based on the use of an explicit numerical scheme in which the interaction ...

One possible reason for the continued neglect of statistical power analysis in research in the behavioral sciences is the inaccessibility of or difficulty with the standard material. A convenient, although not comprehens...

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunctio...

A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three-dimensional numerical integrati...

Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did this by scaling time (with s) and distance (wi...

The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is forma...

Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between...