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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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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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DFT modeling of anatase nanotubes
Journal of Materials Chemistry, 2011TiO2 nanotubes constructed from anatase TiO2 layers were investigated with DFT methods employing the periodic CRYSTAL code. Films of thickness from one to three TiO2 layers (1-3 ml) have been considered. The dependence of strain energies, structural and electron properties on the tube diameter was investigated in the 10-70 A range. Relative stabilities
FERRARI, Anna Maria +2 more
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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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IEEE Transactions on Instrumentation and Measurement, 2020
In this article, it is shown how to estimate the frequency response function of a linear system using a three-level digital-to-analog converter (DAC) and a 1-bit analog-to-digital converter (ADC). Estimation requires the usage of a three-level periodic stimulus signal and a sinewave, used as a dither signal to improve the effective resolution of the 1 ...
Carbone P. +3 more
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In this article, it is shown how to estimate the frequency response function of a linear system using a three-level digital-to-analog converter (DAC) and a 1-bit analog-to-digital converter (ADC). Estimation requires the usage of a three-level periodic stimulus signal and a sinewave, used as a dither signal to improve the effective resolution of the 1 ...
Carbone P. +3 more
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2018
The following DFT properties are presented with examples: linearity, periodicity, time shifting, frequency shifting, time-reversal, duality, convolution, correlation, upsampling, zero padding, symmetry, and Parseval’s theorem.
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The following DFT properties are presented with examples: linearity, periodicity, time shifting, frequency shifting, time-reversal, duality, convolution, correlation, upsampling, zero padding, symmetry, and Parseval’s theorem.
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Parallelization of a relativistic DFT code
Future Generation Computer Systems, 2004We describe the implementation of some parallelization schemes for a relativistic four-component Dirac-Kohn-Sham program (BERTHA). The coulomb matrix construction has been parallelized by block-distributing the two-electron integral calculation, while for the exchange-correlation the numerical integration grid was distributed.
BELPASSI, LEONARDO +4 more
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2018
The frequency-domain analysis of signals and systems is efficient, in practice, due to the availability of fast algorithms for the computation of the DFT. While the DFT is defined for any length, practically efficient algorithms are available only for fast computation of the N-point DFT with N an integral power of 2.
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The frequency-domain analysis of signals and systems is efficient, in practice, due to the availability of fast algorithms for the computation of the DFT. While the DFT is defined for any length, practically efficient algorithms are available only for fast computation of the N-point DFT with N an integral power of 2.
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cis Influence in Models of Cobalt Corrins by DFT and TD-DFT Studies
The Journal of Physical Chemistry B, 2012Time-dependent density-functional theory and density-functional theory are applied to study the cis influence of the equatorial macrocycle in vitamin B(12) derivatives. A series of dicyanocobalt corrinoids, CN-[Co(III)-corrin]-CN, where the C(10)H of the corrin ring is replaced by different substituents, X, is considered.
Isabelle Navizet +4 more
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