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» A Homology Theory for Hybrid Systems: Hybrid Homology
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CORR
2010
Springer
104views Education» more  CORR 2010»
13 years 7 months ago
Empirical learning aided by weak domain knowledge in the form of feature importance
Standard hybrid learners that use domain knowledge require stronger knowledge that is hard and expensive to acquire. However, weaker domain knowledge can benefit from prior knowle...
Ridwan Al Iqbal
JCC
2007
79views more  JCC 2007»
13 years 7 months ago
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
JCC
2010
95views more  JCC 2010»
13 years 5 months ago
Computational studies on electron and proton transfer in phenol-imidazole-base triads
: The electron and proton transfer in phenol-imidazole-base systems (base 5 NH2 2 or OH2 ) were investigated by density-functional theory calculations. In particular, the role of b...
Shihai Yan, Sunwoo Kang, Tomoyuki Hayashi, Shaul M...
EUROPAR
2003
Springer
14 years 17 days ago
RECSY - A High Performance Library for Sylvester-Type Matrix Equations
In this presentation, we give an overview of research activities at the Department of Computing Science, Ume˚a University with focus on Scientific, Parallel and High-Performance...
Isak Jonsson, Bo Kågström
DAGSTUHL
2011
12 years 7 months ago
Interactive Isocontouring of High-Order Surfaces
Scientists and engineers are making increasingly use of hp-adaptive discretization methods to compute simulations. While techniques for isocontouring the high-order data generated...
Christian Azambuja Pagot, Joachim E. Vollrath, Fil...