Buscar recursos académicos

Materias / palabras clave: Partial differential equation; Nonlinear system; Artificial neural network; Context (archaeology); Inverse problem; Partial derivative; Computer science; Automatic differentiation; Applied mathematics; Physical law; Math...

Materias / palabras clave: Physics; Cosmic ray; Neutrino; Cascade; Atmosphere (unit); Flux (metallurgy); Radiation; Radio signal; Detector; SIGNAL (programming language); Radio wave; Boundary (topology)

Materias / palabras clave: Solubility; Drug discovery; Chemistry; Thermodynamics; Permeability (electromagnetism); Hildebrand solubility parameter; Permeation; Work (physics); Computational chemistry; Organic chemistry; Physics; Membrane

Materias / palabras clave: Parallel computing; Computer science; Benchmark (surveying); Parallel algorithm; Intel iPSC; Algorithm; Range (aeronautics); Molecular dynamics; Supercomputer; Node (physics); Computational science; Physics

A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the pow...

The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is the complex dielectric cons...

Materias / palabras clave: Neutron diffraction; Magnetic structure; Diffraction; Neutron scattering; Powder diffraction; Materials science; Computational physics; Physics; Scattering; Nuclear magnetic resonance; Optics; Magnetic field

A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone ...

Materias / palabras clave: Surface tension; Curvature; Capillary surface; Surface (topology); Mechanics; Transition point; Point (geometry); Classical mechanics; Mathematics; Geometry; Physics; Statistical physics

Materias / palabras clave: Cartesian coordinate system; Holonomic constraints; Verlet integration; Equations of motion; Constraint (computer-aided design); Numerical integration; Classical mechanics; Molecular dynamics; Motion (physics); Generaliz...

Materias / palabras clave: Volume of fluid method; Compressibility; Boundary (topology); Finite volume method; Mechanics; Volume (thermodynamics); Computer science; Free surface; Physics; Mathematics; Mathematical analysis; Flow (mathematics)

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

Proteins and their functional interactions form the backbone of the cellular machinery. Their connectivity network needs to be considered for the full understanding of biological phenomena, but the available information ...

Cellular life depends on a complex web of functional associations between biomolecules. Among these associations, protein-protein interactions are particularly important due to their versatility, specificity and adaptabi...

Much of the complexity within cells arises from functional and regulatory interactions among proteins. The core of these interactions is increasingly known, but novel interactions continue to be discovered, and the infor...

First Page

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...

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...

Materias / palabras clave: Hybrid functional; Range (aeronautics); Chemistry; Density functional theory; Computational chemistry; Function (biology); Coulomb; Thermodynamics; Physics; Materials science; Quantum mechanics; Composite material

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...

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed pr...