15 years of Car-Parrinello simulations in physics, chemistry and biology
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Eight sesquiterpenes, four stilbene derivs. along with two lignans have been isolated from lipophilic fraction of stems of Dendrobium moniliforme (Orchidaceae). Among the eight sesquiterpenes, one allo-aromadendrane-type (I) and four picrotoxane-type sesqu ...
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
The Circle Hough Transform (CHT) has become a common method for circle detection in numerous image processing applications. Because of its drawbacks, various modifications to the basic CHT method have been suggested. This paper presents an algorithm to fin ...
n this paper we present a method to perform run-time monitoring of distributed applications built on top of a distributed object oriented processing environment. For this, we instrument the code at the compilation time in order to send notifications to an ...
A computational method for multiscale modeling of plasticity is presented wherein each dislocation is treated as either an atomistic or continuum entity within a single computational framework. The method divides space into atomistic and continuum regions ...
Definitions are introduced to classify the regions of interest around PLC networks. An improvement to an existing technique for the reduction of emissions from PLC networks is proposed. Using numerical simulations, the technique is shown to reduce any one ...
A finite-temp. linear tetrahedron method for electronic structure calcns. of periodic systems is developed. When compared to widely used simple temp. broadening, the no. of k points necessary for accurate integration at finite temps. is reduced. The utilit ...
Morphology plays an important role in the computational properties of neural systems, affecting both their functionality and the way in which this functionality is developed during life. In computer-based models of neural networks, artificial evolution is ...
