Results 81 to 90 of about 1,015,340 (312)

Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 more
wiley   +1 more source

Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

Data in Brief, 2016
The data described here supports the research article “Unraveling HIV Protease Flaps Dynamics by Constant pH Molecular Dynamics Simulations” (Soares et al., 2016) [1].
Rosemberg O. Soares, Pedro H.M. Torres, Manuela L. da Silva, Pedro G. Pascutti   +3 more
doaj   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1

Advanced Science
Polyglutamine (polyQ) tract length expansion (≥ 36 residues) within the N‐terminal exon‐1 of Huntingtin (Httex1) leads to Huntington's disease, a neurodegenerative condition marked by the presence of intranuclear Htt inclusions.
Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal   +2 more
doaj   +1 more source

MDverse, shedding light on the dark matter of molecular dynamics simulations

eLife
The rise of open science and the absence of a global dedicated data repository for molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist data repositories, constituting the dark matter of MD — data that is technically ...
Johanna KS Tiemann, Magdalena Szczuka, Lisa Bouarroudj, Mohamed Oussaren, Steven Garcia, Rebecca J Howard, Lucie Delemotte, Erik Lindahl, Marc Baaden, Kresten Lindorff-Larsen, Matthieu Chavent, Pierre Poulain   +11 more
doaj   +1 more source

Solvation dynamics in protein environments: Comparison of fluorescence upconversion measurements of coumarin 153 in monomeric hemeproteins with molecular dynamics simulations [PDF]

, 2007
Mintu Halder, Prasun Mukherjee, Sayantan Bose, Mark S. Hargrove, Xueyu Song, Jacob W. Petrich   +5 more
openalex   +1 more source

Ferrocene Derivatives Enable Ultrasensitive Perovskite Photodetectors with Enhanced Reverse Bias Stability

Advanced Functional Materials, EarlyView.
Novel ferrocene derivatives (e.g., FcPhc2) are used as an ultrathin layer hole‐blocking layer, reducing hole injection from the Ag contact. This results in an ultralow noise spectral density of 1.2 × 10−14 A Hz−1/2, and a high specific detectivity of 8.1 × 1012 Jones at −0.5 V.
Eunyoung Hong, William D. J. Tremlett, Lucy Hart, Beier Hu, Zhuoran Qiao, Patipan Sukpoonprom, Sarah Fearn, Edoardo Angela, Matilde Brunetta, Demosthenes C. Koutsogeorgis, Nikolaos Kalfagiannis, Davide Nodari, Martyn A. McLachlan, Piers R. F. Barnes, Artem A. Bakulin, Nicholas J. Long, Nicola Gasparini   +16 more
wiley   +1 more source

pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data

SoftwareX, 2016
The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data.
Ardita Shkurti, Ramon Goni, Pau Andrio, Elena Breitmoser, Iain Bethune, Modesto Orozco, Charles A. Laughton   +6 more
doaj   +1 more source

Atomic structure of Co92-xBxTa8 glassy alloys studied by ab initio molecular dynamics simulations [PDF]

, 2020
Di Ma, Jing Zhang, Yaxin Di, Jianfeng Wang, Shaokang Guan, Tao Zhang   +5 more
openalex   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source