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JCC
2007
79views more  JCC 2007»
14 years 9 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. ...
CCE
2005
14 years 9 months ago
CFD analyses of complex flows
Computational fluid dynamics (CFD) of complex processes and complicated geometries embraces the transport of momentum, heat, and mass including the description of reaction kinetic...
Richard Farmer, Ralph Pike, Gary Cheng
CC
2002
Springer
117views System Software» more  CC 2002»
14 years 9 months ago
Online Subpath Profiling
We present an efficient online subpath profiling algorithm, OSP, that reports hot subpaths executed by a program in a given run. The hot subpaths can start at arbitrary basic block...
David Oren, Yossi Matias, Shmuel Sagiv
PLDI
2005
ACM
15 years 3 months ago
Pin: building customized program analysis tools with dynamic instrumentation
Robust and powerful software instrumentation tools are essential for program analysis tasks such as profiling, performance evaluation, and bug detection. To meet this need, we ha...
Chi-Keung Luk, Robert S. Cohn, Robert Muth, Harish...
SIGUCCS
1998
ACM
15 years 1 months ago
The ResNet Obstacle Course
There are many ways to train student employees, but hands-on experience is invaluable. To provide our Resident Computer Consultants (RCCs) with the experience they need to solve t...
Kathleen A. Hausmann