Results 361 to 370 of about 655,640 (396)
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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
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DFT Calculations on Heterocyclacenes
Organic Letters, 2009Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Kornmayer, Stefan C. +2 more
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ACS Catalysis, 2018
Single-atom-sized catalysts (often called single atom catalysts) are highly desired for maximizing the efficiency of metal atom use. However, their synthesis is a major challenge that largely depends on finding an appropriate supporting substrate to ...
Yuan Gao +5 more
semanticscholar +1 more source
Single-atom-sized catalysts (often called single atom catalysts) are highly desired for maximizing the efficiency of metal atom use. However, their synthesis is a major challenge that largely depends on finding an appropriate supporting substrate to ...
Yuan Gao +5 more
semanticscholar +1 more source
Fast and Efficient Sinusoidal Frequency Estimation by Using the DFT Coefficients
IEEE Transactions on Communications, 2019Fast and accurate frequency estimation of a complex sinusoidal plays an important role in many applications, including communications, radar, and sonar.
A. Serbes
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2D grid architectures for the DFT and the 2D DFT
Journal of VLSI signal processing systems for signal, image and video technology, 1993New algorithms for the DFT and the 2-dimensional DFT are presented. The DFT and the 2-dimensional DFT matrices can be expressed as the Kronecker product of DFT matrices of smaller dimension. These algorithms are synthesized by combining the efficient factorization of the Kronecker product of matrices with the highly hardware efficient recursive ...
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Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations
Journal of Chemical Theory and Computation, 2012We present a comparative study of computational protocols for the description of liquid methanol from ab initio molecular dynamics simulations, in view of further applications directed at the modeling of chemical reactivity of organic and organometallic molecules in (explicit) methanol solution.
Sieffert, Nicolas +3 more
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DFT Aware Layout - Layout Aware DFT
14th Asian Test Symposium (ATS'05), 2005The era of the SOC and sub 100nm process technologies has created several new sets of challenges for the test engineer. One of these is the return to prominence of the effect of test infrastructure on the overall physical design of the device. This time it is not impact of logic overhead which is at the top of the list but the need for DFT to interact ...
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ChemInform Abstract: Computational Techniques (DFT, MM, TD‐DFT, PCM)
ChemInform, 2012AbstractReview: 80 refs.
Cragg, Peter, Sheehan, R.
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