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Matrix Analysis
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 fou...
Tensor Decompositions and Applications
This survey provides an overview of higher-order tensor decompositions, their applications, and available software. A tensor is a multidimensional or N-way array. Decompositions...
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsA. K. Rappe, C. J. Casewit, K. S. Co...
Chemical Reaction Engineering
ADVERTISEMENT RETURN TO ISSUEPREVCommentaryNEXTChemical Reaction EngineeringOctave LevenspielView Author Information Chemical Engineering Department Oregon State University Corv...
Free Energy of a Nonuniform System. I. Interfacial Free Energy
It is shown that the free energy of a volume V of an isotropic system of nonuniform composition or density is given by : NV∫V [f0(c)+κ(▿c)2]dV, where NV is the number of molecul...
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ...
Chemistry with ADF
Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integ...
Supramolecular Chemistry
Part 1 From molecular to supramolecular chemistry: concepts and language of supramolecular chemistry. Part 2 Molecular recognition: recognition, information, complementarity mol...