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151
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JCC
2008
15 years 6 months ago
2008
: We propose the algorithm to evaluate the Coulomb potential in the ab initio density functional calculation on the graphics processor unit (GPU). The numerical accuracy required f...
179
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CORR
2007
Springer
15 years 6 months ago
2007
Springer
The problem of recovering the sparsity pattern of a fixed but unknown vector β∗ ∈ Rp based on a set of n noisy observations arises in a variety of settings, including subset...
155
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JCC
2008
15 years 6 months ago
2008
Abstract: Version 9 of the Amber simulation programs includes a new semi-empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for...
164
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JCC
2008
15 years 6 months ago
2008
Abstract: We have developed a fitting algorithm able to extract spectral and dynamic properties of a three level oscillator from a two-dimensional infrared spectrum (2D-IR) detecte...
155
Voted
JCIT
2008
15 years 6 months ago
2008
The Personal Portal is generally used as a communication mean and serves as an entrance to users where they can acquire interested information on the network. We have several prob...