Results 41 to 50 of about 9,260 (251)

Identifiability and numerical algebraic geometry

PLoS ONE, 2019
A common problem when analyzing models, such as mathematical modeling of a biological process, is to determine if the unknown parameters of the model can be determined from given input-output data.
Daniel J. Bates, J. Hauenstein, N. Meshkat   +2 more
semanticscholar   +1 more source

It Matters Where the Heavy Atom Is Placed: Optimizing the Spin–Orbital Coupling in Multiresonant TADF (MR‐TADF) Emitters and Its Impact on OLED Performance

Advanced Functional Materials, EarlyView.
The TOC showcases the chemical structure of the emitter tCzBT2B as an “MVP athlete” in a stadium surrounded by. spotlights and cheering fans celebrating its impressive performance in organic light‐emitting diodes (OLEDs). The stats for this emitter and its device are detailed below.
Dongyang Chen, Hui Wang, Feng Huang, David B. Cordes, Aidan P. McKay, Kai Wang, Xiao‐Hong Zhang, Eli Zysman‐Colman   +7 more
wiley   +1 more source

Enhancing the Photocatalytic Performance of Carbon Nitrides Through Controlled Local Structure Modification

Advanced Functional Materials, EarlyView.
This work utilizes poly(heptazine imides) as a model system to demonstrate how fine‐tuning the crystal structure influences the photocatalytic properties of layered carbon nitrides in the hydrogen evolution reaction. In particular, the nature of rotational defects and the hydration shell of cations are key contributors to enhanced hydrogen evolution ...
Diana V. Piankova, Hannes Zschiesche, Alexander P. Tyutyunnik, Erik Svensson Grape, Caio Vinícius C. R. da Silva, Walber G. Guimarães Junior, Andre. F. de Moura, Izadora F. Reis, Gabriel Ali A. Diab, José Balena G. Filho, Ivo F. Teixeira, Nadezda V. Tarakina   +11 more
wiley   +1 more source

AI‐Driven Defect Engineering for Advanced Thermoelectric Materials

Advanced Materials, EarlyView.
This review presents how AI accelerates the design of defect‐tuned thermoelectric materials. By integrating machine learning with high‐throughput data and physics‐informed representations, it enables efficient prediction of thermoelectric performance from complex defect landscapes.
Chu‐Liang Fu, Mouyang Cheng, Nguyen Tuan Hung, Eunbi Rha, Zhantao Chen, Ryotaro Okabe, Denisse Córdova Carrizales, Manasi Mandal, Yongqiang Cheng, Mingda Li   +9 more
wiley   +1 more source

Experimental Test of the Three‐Setting Clauser–Horne–Shimony–Holt Inequality with Nonmaximally Orbital Angular Momentum Entangled States

Advanced Photonics Research, EarlyView.
Herein, the maximum violation of the three‐setting Clauser–Horne–Shimony–Holt (CHSH) inequality using nonmaximally entangled photons with orbital angular momentum is demonstrated. By mapping the optimization problem to maximizing a triangle's perimeter inscribed in an ellipse, the experiment validates the geometric approach and highlights the ...
Dongkai Zhang, Xiaodong Qiu, Lixiang Chen   +2 more
wiley   +1 more source

Surface Elasticity Based Nonlocal Vibration Analysis of Bidirectional Functionally Graded Tapered Nanobeam

Advanced Theory and Simulations, EarlyView.
This work proposes a surface elasticity‐based nonlocal model for analyzing the vibrations of bi‐directionally graded tapered nanobeam. The results demonstrate that, in absence of surface effect, the increasing value of tapered parameter leads to stiffness‐hardening of the nanobeam. However, the consideration of surface effect changes this trend and the
Chinika Dangi, Susmita Naskar
wiley   +1 more source

Drug Resistance Predictions Based on a Directed Flag Transformer

Advanced Science, EarlyView.
 CAPTURE, a deep learning framework combining structural and sequence data to predict drug‐resistant Mpro mutations, revealing that PAXLOVID use may be accelerating resistance—supporting real‐time viral surveillance and therapeutic design. Abstract The evolving SARS‐CoV‐2 virus threatens global public health, particularly with potential resistance to ...
Dong Chen, Gengzhuo Liu, Hongyan Du, Benjamin Jones, Junjie Wee, Rui Wang, Jiahui Chen, Jana Shen, Guo‐Wei Wei   +8 more
wiley   +1 more source

Judicious Use of Chalcogens in Multiresonant Thermally Activated Delayed Fluorescent Emitters Leads to OLEDs with Efficiencies Exceeding 36% and Showing Mild Efficiency Roll‐Off

Angewandte Chemie, EarlyView.
At doping ratios ranging from 1 to 12 wt%, the BN‐S and BN‐Se‐based sensitizer‐free OLEDs exhibited nearly unchanged EL spectra with small FWHMs of 27–30 nm and EQEmax of 36.4–43.1%. The BN‐Se‐based OLED exhibited low efficiency roll‐off, with EQEs remaining at 36.7 and 31.8% at 100 and 1000 cd m−2, respectively, representing the best EL performance ...
Futong Liu, Zihan Su, Zhuang Cheng, Dongyang Chen, Yangze Xu, Yan Yan, Wei Dong, Liang Wan, Eli Zysman‐Colman, Ping Lu   +9 more
wiley   +2 more sources

Mapping uncertainty using differentiable programming

AIChE Journal, EarlyView.
Abstract Uncertainty quantification (UQ) and propagation is a ubiquitous challenge in science, permeating our field in a general fashion, and its importance cannot be overstated. Recently, the commoditization of differentiable programming, motivated by the development of machine learning, has allowed easier access to tools for evaluating derivatives of
Victor Alves, Carl D. Laird, Fernando V. Lima, John R. Kitchin   +3 more
wiley   +1 more source

Minimum reflux calculation for multicomponent distillation in multi‐feed, multi‐product columns: Algorithms and examples

AIChE Journal, EarlyView.
Abstract In this work, we present the first algorithm for identifying the minimum reboiler vapor duty requirement for a general multi‐feed, multi‐product (MFMP) distillation column separating ideal multicomponent mixtures. This algorithm incorporates our recently developed shortcut model for MFMP columns.
Zheyu Jiang, Mohit Tawarmalani, Rakesh Agrawal   +2 more
wiley   +1 more source