Results 91 to 100 of about 3,429,176 (324)

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

Advanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani, Surabhi Nadigotti, Erfan Fatehi, Derek Aranguren van Egmond, Behnam Ashrafi   +4 more
wiley   +1 more source

High performance computational chemistry: An overview of NWChem a distributed parallel application [PDF]

, 2000
Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, Tjerk P. Straatsma, Theresa L. Windus, Adrian T. Wong   +12 more
openalex   +1 more source

Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review

Advanced Engineering Materials, EarlyView.
Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang, Hanliang Zhu, Zhiyang Wang, Zhijun Qiu, Xiao Wang, Zengxi Pan, Hongtao Zhu, Mingxing Zhang, Huijun Li   +8 more
wiley   +1 more source

Computational chemistry on Fujitsu vector–parallel processors: Development and performance of applications software [PDF]

, 2000
Alistair P. Rendell, Andrey A. Bliznyuk, Thomas Huber, Ross H. Nobes, Elena Akhmatskaya, Herbert Früchtl, Paul Kung, Victor Milman, Han Lung   +8 more
openalex   +1 more source

First‐Principles Modeling of Solid Solution Softening and Hardening Effects in Al–Mg–Zr–Si Aluminum Alloys

Advanced Engineering Materials, EarlyView.
The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay, Zhengqing Wei, Nebahat Bulut, Sibylle Gemming   +3 more
wiley   +1 more source

Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity

iScience, 2020
Summary: Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications.
Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai   +2 more
doaj  

Ionization characteristics and chemical influences of aspartic acid residue 158 of papain and caricain determined by structure-related kinetic and computational techniques: multiple electrostatic modulators of active-centre chemistry [PDF]

, 2000
Michael Noble, Sheraz Gul, Chandra S. VERMA, K Brocklehurst   +3 more
openalex   +1 more source

A Simulative Approach for the Prediction of Mesoscale Residual Stress Fields in Solution‐Strengthened Ferritic Ductile Iron

Advanced Engineering Materials, EarlyView.
This study presents a 3D representative volume element‐based simulation approach to predict mesoscopic residual stress and strain fields in silicon solid solution‐strengthened ductile cast iron. By modeling phase transformation kinetics with an enhanced Johnson–Mehl–Avrami–Kolmogorov model, the effects of varying cooling rates on residual stresses are ...
Lutz Horbach, Oliver Schenk, Valérian Iss, Ali Rajaei, Jiali Zhang, Felix Weber, Christoph Broeckmann   +6 more
wiley   +1 more source

Linear-Scaling Quantum Circuits for Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
Magoulas I, Evangelista FA.
europepmc   +1 more source

High‐Resolution Reverse Offset Printed Electroluminescent Multipixel Arrays for Scalable Future Wearable Displays

Advanced Engineering Materials, EarlyView.
This study explores the effects of pixel size and spacing when fabricating electroluminescent (EL) multipixel displays. COMSOL simulations identify the impact of pixel dimensions and spacing on electric field distribution and lighting efficiency. Flexible, high‐resolution EL pixel arrays are reverse offset printed, achieving a 96% reduction in pixel ...
Huanghao Dai, Yuxin Xia, Steve Beeby, Russel Torah   +3 more
wiley   +1 more source