Results 301 to 310 of about 518,651 (330)
Predicting Oxidation Potentials with DFT-Driven Machine Learning. [PDF]
J Chem Inf ModelSharma S +3 more
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Proceedings International Test Conference 1997, 2002
Despite a substantial amount of prior work in design-for-testability (DFT) cost modeling, the decision whether or not and how to use DFT is still not an easy one. The problem is that the relationship between DFT benefits and costs are still far from being well understood.
Wojciech Maly +4 more
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Despite a substantial amount of prior work in design-for-testability (DFT) cost modeling, the decision whether or not and how to use DFT is still not an easy one. The problem is that the relationship between DFT benefits and costs are still far from being well understood.
Wojciech Maly +4 more
openaire +2 more sources
Componentwise conditioning of the DFT
Calcolo, 2002Mixed and componentwise condition numbers are useful in understanding stability properties of algorithms for solving structured linear systems. The DFT (discrete Fourier transform) is an essential building block of these algorithms. We obtain estimates of mixed and componentwise condition numbers of the DFT.
BOZZO, Enrico, FASINO, Dario, MENCHI O.
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Journal of Hazardous Materials, 2009
In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been ...
Camur, Yakup +3 more
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In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been ...
Camur, Yakup +3 more
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A DFT study of aminonitroimidazoles
Journal of Molecular Modeling, 2011Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level were performed to explore the geometric and electronic structures, band gaps, thermodynamic properties, densities and performances of aminonitroimidazoles. The calculated performance properties, stabilities and sensitivities of the model compounds appear to be promising ...
Arun K. Sikder +3 more
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Journal of Chemical Theory and Computation, 2009
A diversity-oriented approach for the generation of thermochemical benchmark sets is presented. Test sets consisting of randomly generated "artificial molecules" (AMs) are proposed that rely on systematic constraints rather than uncontrolled chemical biases.
Stefan Grimme, Martin Korth
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A diversity-oriented approach for the generation of thermochemical benchmark sets is presented. Test sets consisting of randomly generated "artificial molecules" (AMs) are proposed that rely on systematic constraints rather than uncontrolled chemical biases.
Stefan Grimme, Martin Korth
openaire +2 more sources