Results 71 to 80 of about 192,980 (275)
Open-Source Machine Learning in Computational Chemistry. [PDF]
J Chem Inf Model, 2023 Hagg A, Kirschner KN.
europepmc +1 more source
Bridging Nature and Technology: A Perspective on Role of Machine Learning in Bioinspired Ceramics
Advanced Engineering Materials, EarlyView.Machine learning (ML) is revolutionizing the development of bioinspired ceramics. This article investigates how ML can be used to design new ceramic materials with exceptional performance, inspired by the structures found in nature. The research highlights how ML can predict material properties, optimize designs, and create advanced models to unlock a ...
Hamidreza Yazdani Sarvestani +2 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.Hydrostatic bearings excel in high‐precision applications, but their performance hinges on a continuous external supply. This study evaluates various material combinations for sliding surfaces to mitigate damage during supply failures or misalignment and to discover the most effective materials identified for enhancing the reliability and efficiency of
Michal Michalec +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
A Different Perspective on the Solid Lubrication Performance of Black Phosphorous: Friend or Foe?
Advanced Engineering Materials, EarlyView.Researchers investigate black phosphorous (BP) as a standalone solid lubricant coating through ball‐on‐disc linear‐reciprocating sliding experiments in dry conditions. Testing on different metals shows BP doesn't universally reduce friction and wear. However, it achieves 33% friction reduction on rougher iron surfaces and 23% wear reduction on aluminum.
Matteo Vezzelli +5 more
wiley +1 more source
Computational chemistry-assisted design of hydrazine-based fluorescent molecular rotor for viscosity sensors. [PDF]
Smart Mol, 2023 Dong M +7 more
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
Stratospheric chemistry computations. [Ozone column densities]
, 1975 J. Zinn, C.D. Sutherland
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Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations [PDF]
, 2001 Shu‐Kun Lin
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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 +4 more
wiley +1 more source