Results 311 to 320 of about 518,651 (330)

DFT Calculations on Heterocyclacenes

Organic Letters, 2009
Two 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., Esser, Birgit, Gleiter, Rolf   +2 more
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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, 1993
New 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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DFT Aware Layout - Layout Aware DFT

14th Asian Test Symposium (ATS'05), 2005
The 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, 2012
AbstractReview: 80 refs.
Cragg, Peter, Sheehan, R.
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Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

Journal of Chemical Theory and Computation, 2012
We 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, Bühl, Michael, Gaigeot, Marie-Pierre, Morrison, Carole A.   +3 more
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A 1.5-Bit DFT Analyzer

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., Schoukens J., De Angelis A., Moschitta A.   +3 more
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DFT modeling of anatase nanotubes

Journal of Materials Chemistry, 2011
TiO2 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, DENES SZIEBERTH, YVES NOEL   +2 more
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Parallelization of a relativistic DFT code

Future Generation Computer Systems, 2004
We 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, STORCHI, LORIANO, TARANTELLI, Francesco, SGAMELLOTTI, Antonio, Quiney, H. M.   +4 more
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Properties of the DFT

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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cis Influence in Models of Cobalt Corrins by DFT and TD-DFT Studies

The Journal of Physical Chemistry B, 2012
Time-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, Penny Poomani Govender, Penny Poomani Govender, Christopher B. Perry, Helder M. Marques   +4 more
openaire   +3 more sources