Search Results - "Advanced theory and simulations"

A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance by Suta, Markus, Meijerink, Andries

“…Luminescence (nano)thermometry is an increasingly important field for remote temperature sensing with high spatial resolution. Most typically, ratiometric…”
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The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning by Eriksson, Fredrik, Fransson, Erik, Erhart, Paul

“…The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic…”
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A Deep Learning Approach to Identify Local Structures in Atomic‐Resolution Transmission Electron Microscopy Images by Madsen, Jacob, Liu, Pei, Kling, Jens, Wagner, Jakob Birkedal, Hansen, Thomas Willum, Winther, Ole, Schiøtz, Jakob

“…Recording atomic‐resolution transmission electron microscopy (TEM) images is becoming increasingly routine. A new bottleneck is then analyzing this…”
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Topology Optimization of Photonic and Phononic Crystals and Metamaterials: A Review by Li, Weibai, Meng, Fei, Chen, Yafeng, Li, Yang fan, Huang, Xiaodong

“…This paper presents a comprehensive review of the literature and trends on the design of periodic microstructural composite materials including photonic…”
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Martini 3 Coarse‐Grained Force Field: Small Molecules by Alessandri, Riccardo, Barnoud, Jonathan, Gertsen, Anders S., Patmanidis, Ilias, de Vries, Alex H., Souza, Paulo C. T., Marrink, Siewert J.

“…The recent re‐parametrization of the Martini coarse‐grained force field, Martini 3, improved the accuracy of the model in predicting molecular packing and…”
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ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions by Ångqvist, Mattias, Muñoz, William A., Rahm, J. Magnus, Fransson, Erik, Durniak, Céline, Rozyczko, Piotr, Rod, Thomas H., Erhart, Paul

“…Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi‐component systems that…”
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Machine‐Learning Designs of Anisotropic Digital Coding Metasurfaces by Zhang, Qian, Liu, Che, Wan, Xiang, Zhang, Lei, Liu, Shuo, Yang, Yan, Cui, Tie Jun

“…Digital coding representations of meta‐atoms make it possible to realize intelligent designs of metasurfaces by means of machine learning algorithms. Here, a…”
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Temperature‐Tunable Terahertz Perfect Absorber Based on All‐Dielectric Strontium Titanate (STO) Resonator Structure by Zhao, Jingcheng, Cheng, Yongzhi

“…A temperature‐tunable terahertz (THz) perfect absorber (PA) composed of a periodic array of deep subwavelength micro‐cross‐shaped (MCS) structures of the…”
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Enhanced Hardness in High‐Entropy Carbides through Atomic Randomness by Wang, Yichen, Csanádi, Tamás, Zhang, Hangfeng, Dusza, Ján, Reece, Michael J., Zhang, Rui‐Zhi

“…High‐entropy carbides (HECs) are of great interest as they are promising candidates for ultra‐high‐temperature and high‐hardness applications. To discover…”
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Ultra‐Wideband, Polarization‐Independent, Wide‐Angle Multilayer Swastika‐Shaped Metamaterial Solar Energy Absorber with Absorption Prediction using Machine Learning by Patel, Shobhit K., Surve, Jaymit, Jadeja, Rajendrasinh, Katkar, Vijay, Parmar, Juveriya, Ahmed, Kawsar

“…This paper proposes a double layer of gold multipattern swastika (DLMP) resonator based on SiO2 substrate. The average absorption of 95% is achieved for the…”
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New Opportunity: Machine Learning for Polymer Materials Design and Discovery by Xu, Pengcheng, Chen, Huimin, Li, Minjie, Lu, Wencong

“…Under the guidance of the material genome initiative (MGI), the use of data‐driven methods to discover new materials has become an innovation of materials…”
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Quad‐Band Transmissive Metasurface with Linear to Dual‐Circular Polarization Conversion Simultaneously by Li, Zhuo Yue, Li, Si Jia, Han, Bo Wen, Huang, Guo Shuai, Guo, Ze Xu, Cao, Xiang Yu

“…Metasurface is a momentous periodic or aperiodic microstructure which has capabilities in controlling polarization of electromagnetic waves. To realize…”
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Multi‐Layer Feature Selection Incorporating Weighted Score‐Based Expert Knowledge toward Modeling Materials with Targeted Properties by Liu, Yue, Wu, Jun‐Ming, Avdeev, Maxim, Shi, Si‐Qi

“…Selecting proper descriptors or features is one of the central problems in exploring structure–activity relationships of materials using machine learning…”
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Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional by Barlocco, Ilaria, Cipriano, Luis A., Di Liberto, Giovanni, Pacchioni, Gianfranco

“…Abstract The most widely used approach to predict catalytic activity is density functional theory, whose results however depend on the adopted…”
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Energy Absorption Properties of Periodic and Stochastic 3D Lattice Materials by Mueller, Jochen, Matlack, Kathryn H., Shea, Kristina, Daraio, Chiara

“…Architected lattices can be designed to have tailorable functionalities by controlling their constitutive elements. However, little work has been devoted to…”
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SOD‐YOLO: A Small Target Defect Detection Algorithm for Wind Turbine Blades Based on Improved YOLOv5 by Zhang, Rui, Wen, Chuanbo

“…Early and effective detection of wind turbine blade (WTB) surface defects can avoid complex and expensive repair problems and serious safety hazards. The…”
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Highly Efficient Ammonia Synthesis Electrocatalyst: Single Ru Atom on Naturally Nanoporous Carbon Materials by Cao, Yongyong, Gao, Yijing, Zhou, Hu, Chen, Xianlang, Hu, Hui, Deng, Shengwei, Zhong, Xing, Zhuang, Guilin, Wang, Jianguo

“…Stabilizing single‐atom metal catalysts with carbon materials and utilizing their synergistic effect remains challenging due to weak interactions between…”
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Optimization of Metamaterial‐Based Solar Energy Absorber for Enhancing Solar Thermal Energy Conversion Using Artificial Intelligence by Patel, Shobhit K., Surve, Jaymit, Katkar, Vijay, Parmar, Juveriya

“…A highly efficient psi‐shaped solar energy absorber in the paper is developed. This structure is designed using titanium‐based psi shaped resonator, SiO2 based…”
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Deep Learning Reveals Underlying Physics of Light–Matter Interactions in Nanophotonic Devices by Kiarashinejad, Yashar, Abdollahramezani, Sajjad, Zandehshahvar, Mohammadreza, Hemmatyar, Omid, Adibi, Ali

“…In this paper, a deep learning‐based algorithm is presented, as a purely mathematical platform, for providing intuitive understanding of the properties of…”
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High‐Resolution Agent‐Based Modeling of COVID‐19 Spreading in a Small Town by Truszkowska, Agnieszka, Behring, Brandon, Hasanyan, Jalil, Zino, Lorenzo, Butail, Sachit, Caroppo, Emanuele, Jiang, Zhong‐Ping, Rizzo, Alessandro, Porfiri, Maurizio

“…Amid the ongoing COVID‐19 pandemic, public health authorities and the general population are striving to achieve a balance between safety and normalcy. Ever…”
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