On enantiomorph-polarity estimation
The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compo...
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First principles phonon calculations in materials science
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principl...
Exact stochastic simulation of coupled chemical reactions
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExact stochastic simulation of coupled chemical reactionsDaniel T. GillespieCite this: J. Phys. Chem. 1977, 81, 25, 2340–2361Publicat...
Design and validation of a histological scoring system for nonalcoholic fatty liver disease†
Nonalcoholic fatty liver disease (NAFLD) is characterized by hepatic steatosis in the absence of a history of significant alcohol use or other known liver disease. Nonalcoholic ...
R: A Language for Data Analysis and Graphics
Abstract In this article we discuss our experience designing and implementing a statistical computing language. In developing this new language, we sought to combine what we fel...
The Cambridge Structural Database: a quarter of a million crystal structures and rising
The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together wi...
On Estimation of a Probability Density Function and Mode
Abstract : Given a sequence of independent identically distributed random variables with a common probability density function, the problem of the estimation of a probability de...
Data Structures for Statistical Computing in Python
In this paper we are concerned with the practical issues of working with data sets common to finance, statistics, and other related fields. pandas is a new library which aims to...