Results 251 to 260 of about 8,287,486 (375)

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Java at middle age: enabling Java for computational science

, 2002
George K. Thiruvathukal
openalex   +2 more sources

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Examples of computational science applied to nuclear research and concept of virtualization

, 2002
Kimiaki Saitô, Yoshihiko Orita, Yuji Mochizuki, Hiroshi Matsuoka   +3 more
openalex   +2 more sources

In‐Situ Growth of 2D MOFs as a Molecular Sieving Layer on SnS2 Nanoflakes for Realizing Ultraselective H2S Detection

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee, Yeong Jae Kim, Seon Ju Park, Woo Seok Cheon, Jaehyun Kim, Gi Baek Nam, Youngeun Kim, Ho Won Jang   +7 more
wiley   +1 more source

Correction: A planar pentacoordinate oxygen in the experimentally observed [Be₅O₆]^2- dianion. [PDF]

Chem Sci
Sun R, Yang Y, Wu X, Zhai HJ, Yuan C, Wu YB.   +5 more
europepmc   +1 more source

A Survey of High-Quality Computational Libraries and Their Impact in Science and Engineering Applications [PDF]

, 2005
Leroy A. Drummond, Vicente Hernández, Osni Marques, José E. Román, Vicente Vidal   +4 more
openalex   +1 more source

Internal Temperature Evolution Metrology and Analytics in Li‐Ion Cells

Advanced Functional Materials, EarlyView.
This study investigates the non‐linear evolution of internal temperatures across diverse operating conditions, highlighting the disparities between internal and external measurements and the resulting thermal asymmetries. The coupled thermo‐electrochemical modeling framework provides a comprehensive analysis of various heat generation modes, examining ...
Anuththara S. J. Alujjage, Bairav S. Vishnugopi, Avijit Karmakar, David P. Magee, Yevgen Barsukov, Partha P. Mukherjee   +5 more
wiley   +1 more source

Deciphering the Origin of Higher Shell Coordination on Single Iron Catalysts for Resilient Modulating Persulfate Oxidation Into Singlet Oxygen Pathway

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
This study reveals that higher shell S coordination can effectively modulate the spin state of FeN4 site via long‐range electronic interactions, giving rise to the oriented generation of singlet oxygen from peroxymonosulfate activation. Abstract Precise manipulation of coordination structure of single‐atom sites and establishment of schematic ...
Liang Zhang, Kai Cheng, Zhizhi Yang, Ye Zhang, Shiro Kubuki, Paul A. Bingham, Yang‐Chun Yong, Bofan Zhang, Xiaoguang Duan   +8 more
wiley   +1 more source