Branko Ruscic

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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)
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)
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)
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)
Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT(More)
An important part of enabling the future information infrastructure is to provide convenient services for application users that make such an environment highly functional and easy to use for the nonexpert. In other words, the scientist should be able to focus on the science but should have sophisticated tools at hand that enable new and enhanced modalities(More)
The CH3 + OH bimolecular reaction and the dissociation of methanol are studied theoretically at conditions relevant to combustion chemistry. Kinetics for the CH3 + OH barrierless association reaction and for the H + CH2OH and H + CH3O product channels are determined in the high-pressure limit using variable reaction coordinate transition state theory and(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)