We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
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. ...
Reasoning, problem solving, indeed the general process of acquiring knowledge, is not an isolated, homogenous affair involving a one agent using a single form of representation, b...
The Virtual Explorer project of the Senses Bureau at the University of California, San Diego, focuses on creating immersive, highly interactive environments for education and scie...
Kevin L. Dean, Xyler S. Asay-Davis, Evan M. Finn, ...
Background: Microarrays are becoming a very popular tool for microbial detection and diagnostics. Although these diagnostic arrays are much simpler when compared to the traditiona...