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Materias / palabras clave: x-ray fel, synchrotrons, pulsed electrons sources, nuclear dynamics, diffraction; Science: Chemistry: Crystallography

Materias / palabras clave: accoustics in engineering, control engineering, automatic machinery, mechanical engineering, machinery, structural engineering; Science; Technology: Engineering (General). Civil engineering (General): Structural engineer...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

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...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

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...

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,...

We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assist...

Materias / palabras clave: civil engineering, structural engineering, structural dynamics, steel structures, concrete structures; Technology: Building construction: Architectural engineering. Structural engineering of buildings; Technology: Engine...

Materias / palabras clave: climate changes, sustainable development, dynamics of the earth system, earth system change, management of the earth system, earth system interactions with the biosphere; Science: Geology: Dynamic and structural geology

Materias / palabras clave: structural mechanics, engineering structures, structural stability, structural dynamics, smart structures, structural reliability; Technology: Engineering (General). Civil engineering (General): Mechanics of engineering....

Materias / palabras clave: engineering, science, management, language, multidisciplinary sciences; Technology: Engineering (General). Civil engineering (General): Transportation engineering; Technology: Engineering (General). Civil engineering (Ge...