Results 61 to 70 of about 34,037 (255)

Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional

, 2012
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation.
E. K. U. Gross, Jeffrey B. Neaton, Jochen Autschbach, Leeor Kronik, Niranjan Govind, R. M. Martin, Roi Baer, Sahar Sharifzadeh, Sivan Refaely-Abramson, W. A. Harrison, W. G. Aulbur   +10 more
core   +1 more source

Photonic Engineering Enables All‐Passive Upconversion Imaging with Low‐Intensity Near‐Infrared Light

Advanced Functional Materials, EarlyView.
A passive upconversion imaging system enables the observation of scenes illuminated by low‐intensity incoherent near‐infrared light from 750 to 930 nm, by converting it into the visible without the use of external power. The upconverter is enabled by triplet–triplet annihilation in a bulk heterojunction, with absorption enhanced by plasmonic resonators
Rabeeya Hamid, Demeng Feng, Pournima Narayanan, Justin S. Edwards, Manchen Hu, Emma Belliveau, Minjeong Kim, Shenwei Yin, Sanket Deshpande, Chenghao Wan, Linda Pucurimay, David A. Czaplewski, Daniel N. Congreve, Mikhail A. Kats   +13 more
wiley   +1 more source

Polycyclic Aromatic Hydrocarbons with armchair edges and the 12.7 {\mu}m band

, 2014
In this Letter we report the results of density functional theory calculations on medium-sized neutral Polycyclic Aromatic Hydrocarbon (PAH) molecules with armchair edges.
Candian, A., Sarre, P. J., Tielens, A. G. G. M.   +2 more
core   +1 more source

On the origin of the 11.3 micron unidentified infrared emission feature [PDF]

, 2015
The 11.3 $\mu$m emission feature is a prominent member of the family of unidentified infrared emission (UIE) bands and is frequently attributed to out-of-plane bending modes of polycyclic aromatic hydrocarbon (PAH) molecules.
Kwok, Sun, Sadjadi, SeyedAbdolreza, Zhang, Yong   +2 more
core   +2 more sources

Tailoring the Properties of Functional Materials With N‐Oxides

Advanced Functional Materials, EarlyView.
The properties of materials bearing N‐oxide groups are often dominated by the polar N+─O− bond. It provides hydrophilicity, selective ion‐binding, electric conductivity, or antifouling properties. Many of the underlying mechanisms have only recently been discovered, and the interest in N‐oxide materials is rapidly growing.
Timo Friedrich, Michelle Kobus, Shirin Mesgarha, Erica Moretto, Laurens Grosche, Wolfgang Maison   +5 more
wiley   +1 more source

Robust and Reversible Thermofluorescence in Solvent‐Free Thermoplastic Polyurethane Composites

Advanced Functional Materials, EarlyView.
Thermofluorescent polymer composites with high‐contrast optical outputs are prepared by solvent‐free blending of indenoquinacridone dye into a thermoplastic polyurethane matrix. The temperature‐dependent fluorescence originates from aggregation–dissociation of the dye molecules, regulated by competing hydrogen bonds from the polymer matrix.
Guanghua Yu, Bowen Tian, Jazmine Aiya Marquez, Chia‐Min Hsieh, Qingsheng Wang, Hung‐Jue Sue, Mohammed Al‐Hashimi, Peiran Wei, Lei Fang   +8 more
wiley   +1 more source

Polycyclic aromatic hydrocarbons in peat cores from southern Poland: distribution in stratigraphic profiles as an indicator of PAH sources [PDF]

Mires and Peat, 2006
Polycyclic aromatic hydrocarbon (PAH) concentrations were measured in 44 peat samples taken from different stratigraphical layers of 12 mires located in four regions of southern Poland (the Sudeten and Tatra Mountains, Silesian Lowland and Orawa Basin ...
M. Malawska, A. Ekonomiuk, B. Wiłkomirski   +2 more
doaj   +2 more sources

Investigation on Fluorescence Quenching Mechanism of Perylene Diimide Dyes by Graphene Oxide

Molecules, 2016
Perylene diimide derivatives were used as probes to investigate the effect of the molecular structures on the fluorescence quenching mechanism in a perylene diimide/graphene oxide system.
Yuzhen Zhao, Kexuan Li, Zemin He, Yongming Zhang, Yang Zhao, Haiquan Zhang, Zongcheng Miao   +6 more
doaj   +1 more source

Drug‐Free Thrombolysis Mediated by Physically Activated Micro/Nanoparticles

Advanced Functional Materials, EarlyView.
Overview of particle‐mediated thrombolytic effects (thermal, mechanical, and chemical) and their activating physical stimuli (light, ultrasound, and magnetic field) in drug‐free thrombolysis. ABSTRACT Thrombus‐associated disorders rank among the world's leading causes of death, with ischemic heart disease and stroke as the main contributors.
Pierre Sarfati, Yoann Lalatonne, Cédric Chauvierre   +2 more
wiley   +1 more source

Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal

Chemistry Central Journal, 2017
Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3-cd:1′,2′,3′-lm ...
Mazmira Mohamad, Rashid Ahmed, Amirudin Shaari, Souraya Goumri-Said   +3 more
doaj   +1 more source