Results 61 to 70 of about 34,372 (247)

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

The significance of hazardous chemicals in wastewater treatment works effluents [PDF]

, 2012
This is the post-print version of the final paper published in Science of The Total Environment. The published article is available from the link below. Changes resulting from the publishing process, such as peer review, editing, corrections, structural ...
Aquacheck Bury UK, Bedding, Bedding, Behera, Brian Ellor, Buisson, Comber, Comber, De Schamphelaere, Dodds, EC European Commission, EC European Commission, EC European Commission, EC European Commission, Elise Cartmell, Eriksson, Feldman, Gabriel, Gardner, Gardner, González, Hope, John Lester, Jones, Kendall, Kolpin, Lester, Lester, Mark D. Scrimshaw, Martin Ruel, Martínez Bueno, McAdam, McAdam, Michael Gardner, Musoleff, O’Reilly Wiese, O’Reilly Wiese, R Development Core Team, Robertson, Rodil, Scrimshaw, Sean Comber, Sumpter, Yen   +43 more
core   +1 more source

Mechanochromism of Glassy Polymers Enabled by a Loop‐Forming Supramolecular Mechanophore

Advanced Functional Materials, EarlyView.
The supramolecular mechanophore LOOP is covalently introduced into glassy polymers, capable of reporting force‐induced pre‐failure damage and local fracture events in polymer glasses. Under different mechanical deformation modes, including grinding, tensile stretching, and scratching, LOOP probes irreversible events in polymer glasses through a ...
Linlin Deng, Chantal Graafsma, Felix Meyenhofer, Iulia Scarlat, Luca Bertossi, Christoph Weder, Jess M. Clough   +6 more
wiley   +1 more source

Iterative Synthesis of Pentacene Derivatives with Continuous Boron–Oxygen Bonds

Angewandte Chemie, EarlyView.
An iterative synthetic strategy enables the controlled introduction of continuous multiple B–O bonds at the zigzag edge of acenes. A simple two‐step cycle—ipso iodination and Suzuki cross‐coupling/condensation—efficiently constructs BO‐acenes ranging from naphthalene to pentacene.
Seonghwa Jeong, Si‐In Kim, Jonghwan Lee, Hwon Kim, Jinuk Jang, Jiyeon Kim, Wonyoung Choe, Seung Kyu Min, Young S. Park   +8 more
wiley   +2 more sources

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Bioaccumulation surveillance in Milford Haven Waterway [PDF]

, 2011
Biomonitoring of contaminants (metals, organotins, PAHs, PCBs) was carried out along the Milford Haven Waterway (MHW) and at a reference site in the Tywi Estuary during 2007-2008. The species used as bioindicators encompass a variety of uptake routes -
Davey, M., Harino, H., Imamura, M., Kim, A., Langston, W.J., O'Hara, S., Pope, N.D., Shortridge, E., Vane, C.   +8 more
core   +1 more source

Atomic Layer Deposition in Transistors and Monolithic 3D Integration

Advanced Functional Materials, EarlyView.
Transistors are fundamental building blocks of modern electronics. This review summarizes recent progress in atomic layer deposition (ALD) for the synthesis of two‐dimensional (2D) metal oxides and transition‐metal dichalcogenides (TMDCs), with particular emphasis on their enabling role in monolithic three‐dimensional (M3D) integration for next ...
Yue Liu, Taoyu Zou, Cheng‐Yan Xu, Liang Zhen, Yang Li, Yong‐Young Noh   +5 more
wiley   +1 more source

Fluorescent Polyethers Incorporating Perylene Diimide Derivatives: Investigating a Strategy of Limiting Aggregation

Macromolecular Materials and Engineering
Incorporating perylene diimide (PDI) into polymeric structures is a promising strategy to suppress its aggregation‐caused quenching. However, achieving this while maintaining desirable material properties remains a challenge.
Konstantinos C. Andrikopoulos, Stefania Aivali, Aikaterini K. Andreopoulou   +2 more
doaj   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source