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...
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. ...
: 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...
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...
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...