Searched for: subject:"DFT"
(1 - 18 of 18)
document
Bohra, D. (author), Ledezma Yanez, I.D. (author), Li, G. (author), de Jong, W. (author), Pidko, E.A. (author), Smith, W.A. (author)
) intermediate *OCHO, aiming to resolve the discrepancy between the theoretical understanding and experimental performance of Ag. We show that...
journal article 2019
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Rohling, Roderigh Y. (author), Uslamin, Evgeny (author), Zijlstra, Bart (author), Tranca, Ionut C. (author), Filot, Ivo A.W. (author), Hensen, Emiel J M (author), Pidko, E.A. (author)
The one-pot Diels-Alder cycloaddition (DAC)/dehydration (D) tandem reaction between 2,5-dimethylfuran and ethylene is a potent pathway toward biomass-derived p-xylene. In this work, we present a cheap and active low-silica potassium-exchanged faujasite (KY, Si/Al = 2.6) catalyst. Catalyst optimization was guided by a computational study of...
journal article 2018
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Celis Gil, J.A. (author)
Molecular devices are planned as alternative solutions for heat dissipation problems and reliable fabrication of nano-scale devices. However, it also opens up possibilities of combining many other degrees of freedom into functional device design. While they introduce interesting opportunities for study, they also demand a versatile, scalable...
doctoral thesis 2017
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Liu, Chong (author), Van Santen, Rutger A. (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Pidko, Evgeny A. (author), Hensen, Emiel J M (author)
The alkylation of isobutane with light alkenes plays an essential role in modern petrochemical processes for the production of high-octane gasoline. In this study we have employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction mechanism of isobutane–propene alkylation catalyzed by zeolitic...
journal article 2017
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Shang, H. (author), Jia, L. (author), Menenti, M. (author)
Daily time series of microwave radiometer data obtained in one-orbit direction are full of observation gaps due to satellite configuration and errors from spatial sampling. Such time series carry information about the surface signal including surface emittance and vegetation attenuation, and the atmospheric signal including atmosphere...
journal article 2016
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Gorczak-Vos, N. (author)
Photoinduced charge transfer in organic materials is a fundamental process in various biological and technological areas. Donor-bridge-acceptor (DBA) molecules are used as model systems in numerous theoretical and experimental work to systematically study and unravel the underlying mechanisms of charge transfer. Despite the respectable successes...
doctoral thesis 2016
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Gorczak-Vos, N. (author)
Photoinduced charge transfer in organic materials is a fundamental process in various biological and technological areas. Donor-bridge-acceptor (DBA) molecules are used as model systems in numerous theoretical and experimental work to systematically study and unravel the underlying mechanisms of charge transfer. Despite the respectable successes...
doctoral thesis 2016
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Frisenda, R. (author), Perrin, M.L. (author), Van der Zant, H.S.J. (author)
We study single-molecule oligo(phenylene ethynylene)dithiol junctions by means of inelastic electron tunneling spectroscopy (IETS). The molecule is contacted with gold nano-electrodes formed with the mechanically controllable break junction technique. We record the IETS spectrum of the molecule from direct current measurements, both as a...
journal article 2015
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Sobrinho, F.L.G. (author), Arantes, J.T. (author)
Abstract only.
conference paper 2013
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Haverkate, L.A. (author)
This thesis explores some fundamental aspects of charge carrier transport at the nanoscale. The study is divided in two parts. In the first part, the structural, dynamical and vibrational properties of discotic liquid crystals are studied in relation to the potential of these self-assembled ‘mesophases’ to form molecular conducting wires....
doctoral thesis 2013
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Verzijl, C.J.O. (author)
In this dissertation we discuss ab initio studies of quantum transport through single-molecule devices, using a combination of techniques from quantum chemistry and many-body physics. The molecular transport calculations discussed here are based on the "DFT+NEGF" approach to molecular transport. We first outline the density functional theory ...
doctoral thesis 2012
document
Eliezer, O. (author), Staszewski, R.B. (author)
Digital RF solutions have been shown to be advantageous in various design aspects, such as accurate modeling, design reuse, and scaling when migrating to the next CMOS process node. Consequently, the majority of new low-cost and feature cell phones are now based on this approach. However, another equally important aspect of this approach to...
journal article 2011
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Almeida, A.R. (author)
Chemical processes are generally operated at elevated temperatures and pressures, and energy intensive separations are usually necessary. This thesis focuses on the production of cyclohexanone, which is an intermediate of high commercial importance as a result of its use in nylon-6 and nylon-6,6 production. Using TiO2 based photo-catalysis is a...
doctoral thesis 2010
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Erkelens, J.S. (author), Heusdens, R. (author)
This paper considers estimation of the noise spectral variance from speech signals contaminated by highly nonstationary noise sources. The method can accurately track fast changes in noise power level (up to about 10 dB/s). In each time frame, for each frequency bin, the noise variance estimate is updated recursively with the minimum mean-square...
journal article 2008
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Hendriks, R.C. (author), Jensen, J. (author), Heusdens, R. (author)
All discrete Fourier transform (DFT) domain-based speech enhancement gain functions rely on knowledge of the noise power spectral density (PSD). Since the noise PSD is unknown in advance, estimation from the noisy speech signal is necessary. An overestimation of the noise PSD will lead to a loss in speech quality, while an underestimation will...
journal article 2008
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Erkelens, J.S. (author), Hendriks, R.C. (author), Heusdens, R. (author)
This letter considers the estimation of speech signals contaminated by additive noise in the discrete Fourier transform (DFT) domain. Existing complex-DFT estimators assume independency of the real and imaginary parts of the speech DFT coefficients, although this is not in line with measurements. In this letter, we derive some general results on...
journal article 2008
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Fratiloiu, S. (author)
The aim of this thesis is to provide fundamental insight into the nature and opto-electronic properties of charge carriers on conjugated oligomers and polymers. Electronic structure, optical absorption properties and distribution of charge carriers along the chains of different conjugated materials are central issues of this thesis. In order to...
doctoral thesis 2007
document
Wojdel, J.C. (author), Bromley, S.T. (author), Illas, F. (author), Jansen, J.C. (author)
journal article 2007
Searched for: subject:"DFT"
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