Branko Ruscic

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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)
The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information in support of systems-based research and is applying it within combustion science. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging(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 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)
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)
Branko Ruscic,*,† Albert F. Wagner,† Lawrence B. Harding,† Robert L. Asher,† David Feller,‡ David A. Dixon,*,‡ Kirk A. Peterson,‡,§ Yang Song,| Ximei Qian,| Cheuk-Yiu Ng,*,| Jianbo Liu,⊥ Wenwu Chen,⊥ and David W. Schwenke# Chemistry DiVision, Argonne National Laboratory, Argonne, Illinois 60439-4831, William R. Wiley EnVironmental Molecular Sciences(More)
Through the use of the Active Thermochemical Tables approach, the best currently available enthalpy of formation of HO2 has been obtained as delta(f)H(o)298 (HO2) = 2.94 +/- 0.06 kcal mol(-1) (3.64 +/- 0.06 kcal mol(-1) at 0 K). The related enthalpy of formation of the positive ion, HO2+, within the stationary electron convention is delta(f)H(o)298 (HO2+) =(More)
3 Knowledge Grid 6 3.1 Open Grid Service Architecture . . . . . . . . . . . . . . . . . . . . . . . . . 6 3.2 Developing Knowledge Grids . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 3.3 Mobility . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 3.4 Orchestration . . . . . . . . . . . . . . . . . . . . . . . . . . . . .(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)
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)