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The collaboratory for multiscale chemical science (CMCS) is developing a powerful informatics-based approach to synthesizing multiscale information to support a systems-based research approach and is applying it in support of combustion research. An open source multiscale informatics toolkit is being developed that addresses a number of issues core to the(More)
The goal of the Collaboratory for the Multi-scale Chemical Sciences (CMCS) [1] is to develop an informatics-based approach to synthesizing multi-scale chemistry information to create knowledge in the chemical sciences. CMCS is using a portal and metadata-aware content store as a base for building a system to support inter-domain knowledge exchange in(More)
Photoelectron velocity map imaging is combined with one- and two-photon ionization to study the near threshold photoionization of the 2-butyne molecule. In this region, the photoabsorption and photoionization cross sections display a very intense broad feature that is assigned to an l = 4, π(g) shape resonance. The effect of this shape resonance on the(More)
In an attempt to improve on our earlier W3 theory [A. D. Boese et al., J. Chem. Phys. 120, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations (T4), inclusion of connected quintuple excitations (T5), diagonal Born-Oppenheimer corrections (DBOC), and improved basis set extrapolation(More)
The nuclear shielding anisotropy and shielding tensor components calculated using the hybrid density functional B3PW91 are reported for a model set of compounds comprised of N2, NH3, CH4, C2H4, HCN and CH3CN. An estimation of density functional theory (DFT) and Hartree-Fock complete basis-set limit (CBS) parameters from a 2 (3) point exact fit vs.(More)
The Knowledge Environment for Collaborative Science (KnECS) is an open source informatics toolkit designed to enable knowledge grids that interconnect science communities, unique facilities, data, and tools. KnECS features a web portal with team and data collaboration tools, lightweight federation of data, provenance tracking, and multi-level support for(More)
In this paper we report our work on the integration of existing scientific applications using Grid Services. We describe a general architecture that provides access to these applications via Web services-based application factories. Furthermore, we demonstrate how such services can interact with each other. These interactions enable a level of integration(More)
A new partition function for water dimer in the temperature range 200-500 K was developed by exploiting the equations of state for real water vapor, liquid water, and ice, and demonstrated to be significantly more accurate than any proposed so far in the literature. The new partition function allows the Active Thermochemical Tables (ATcT) approach to be(More)
Active Thermochemical Tables (ATcT) are a good example of a significant breakthrough in chemical science that is directly enabled by the U.S. DOE SciDAC initiative. ATcT is a new paradigm of how to obtain accurate, reliable, and internally consistent thermochemistry and overcome the limitations that are intrinsic to the traditional sequential approach to(More)
573 This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One(More)