Results 81 to 90 of about 515,767 (328)
Fatal injuries to car occupants: analysis of health and population data [PDF]
, 2007 Although this report was commissioned by the Department for Transport (DfT), the findings and recommendations are those of the authors and do not necessarily represent the views of the DfT. While the DfT has made every effort to ensure the information in
Christie, N +4 more
core
Linking entanglement and quantum phase transitions via density functional theory
, 2007 Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar +7 more
core +1 more source
DFT: A Theory Full of Holes? [PDF]
Annual Review of Physical Chemistry, 2015 This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the
Kieron Burke +2 more
openaire +5 more sources
Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films
Advanced Functional Materials, EarlyView.The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram +2 more
wiley +1 more source
Orbital: The Electronic Journal of Chemistry, 2014 DFT calculations predict the existence of three stable conformations (one opened and two closed conformations) of the new class of nucleoside with various substituents (X = H, CH3, F, Cl, and Br).
Abderrahim Boutalib +2 more
doaj +1 more source
Enhanced Terahertz Spectroscopy of a Monolayer Transition Metal Dichalcogenide
Advanced Functional Materials, EarlyView.An ad‐hoc engineered metallic surface is employed to perform enhanced terahertz spectroscopy of a monolayer transition metal dichalcogenide (TMD). Thanks to a local absorption boost of 104, this technique allows for the extraction of the phonon resonance features and effective permittivity of the 2D material, paving the way for the rational design of ...
Xin Jin +11 more
wiley +1 more source
Interactions between DNA purinic bases and amodiaquine: A theoretical approach
Orbital: The Electronic Journal of Chemistry, 2010 We study theoretically the amodiaquine-adenine and amodiaquine-guanine adducts formation using Density Functional Theory (B3LYP) and the 6-31G(d) basis set for the geometry optimizations and 6-31+G(d,p) for the analysis of the global indexes ...
Valdemar Lacerda Júnior +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.The plasma edge of transparent conducting oxide SrNbO3 shifts from ∼2 eV in the visible range to 1.37 eV in the near‐infrared region by off‐stoichiometry using the vacancy sites as quasi‐substitutional virtual elements. This work advances the stoichiometry engineering of perovskite oxides using oxide molecular beam epitaxy, allowing synthesis beyond ...
Jasnamol Palakkal +11 more
wiley +1 more source
An Overview of the Adaptive Robust DFT [PDF]
EURASIP Journal on Advances in Signal Processing, 2010 Abstract This paper overviews basic principles and applications of the robust DFT (RDFT) approach, which is used for robust processing of frequency-modulated (FM) signals embedded in non-Gaussian heavy-tailed noise. In particular, we concentrate on the spectral analysis and filtering of signals corrupted by impulsive distortions using adaptive and ...
Alexey Roenko +2 more
openaire +4 more sources
Making Photoresponsive Metal–Organic Frameworks an Effective Class of Heterogeneous Photocatalyst
Advanced Functional Materials, EarlyView.This review summarizes photoresponsive MOFs for photocatalytic applications, focusing on their capacity to enhance light harvesting, charge transfer, and surface reactions. While existing studies provide foundational insights, emerging characterization techniques enable a deeper understanding of photoresponsive MOFs.
Rui Liu +3 more
wiley +1 more source