Titlebook: Computational Science - ICCS 2006; 6th International Co Vassil N. Alexandrov,Geert Dick Albada,Jack Dongar Conference proceedings 2006 Spri

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Scientific Workflow Infrastructure for Computational Chemistry on the Gridombination of computational chemistry tools from a unified interface, with the focus on automated high-throughput processing. The implementation is based on the idea that the time-consuming parts of the calculations can be distributed onto computational Grids using the Kepler scientific workflow sys

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Application of the Reactivity Index to Propose Intra and Intermolecular Reactivity in Catalytic Matectional theory, within the domain of hard soft acid base (HSAB) principle. We have as well shown a small example to show directly the utility of this method in elucidating acidity in catalytic material of interest. Our goal is to show that a simple theory can be useful to design new futuristic mater

Barrister

Conformational Processes in L-Alanine Studied Using Dual Space Analysiss geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculations, and the valence orbital momentum distributions ba

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,Modeling of Optical Properties of Organic Molecules and Molecular Complexesmuch larger effort than computations of the ground state reliably reproduced by the density functional theory (DFT). In present work computation of optical functions of organic molecular complexes is studied. The system of independent particles excited by external light field is considered within pe

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A Framework for Execution of Computational Chemistry Codes in Grid Environmentslar modeling, thermochemistry and other types of systematic studies. Difficulties in using computational chemistry codes in grid environments arise, however, from the fact that the application software is complex, requiring substantial effort to be installed on different platforms. Morever, these co

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Hallmark

All-Electron DFT Modeling of SWCNT Growth Initiation by Iron Catalyst are computed using density functional theory with generalized gradient approximation (DFT-GGA). Isomers with CO bonded directly to the iron atoms and bonded to a carbon atom chemisorbed on the cluster surface are optimized for the Fe.C.CO, Fe.C.(CO)., Fe.C.CO, and Fe.C.CO series. The computed total

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Vassil N. Alexandrov,Geert Dick Albada,Jack Dongar