Results 91 to 100 of about 12,922 (251)
Quasicrystals in soft condensed matter [PDF]
Acta Crystallographica Section A Foundations and Advances, 2015 openaire +1 more source
Advanced Energy Materials, EarlyView.Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park +19 more
wiley +1 more source
Angewandte Chemie, EarlyView.We report on a suitable approach to predict the chirality “strength” and efficacy of chirality transfer from chiral nanoshape solutes to an achiral discotic nematic (ND) liquid crystal solvent. Highly efficacious chirality transfer based on shape commensurability between nanoshape solute (in the form of gold nanodiscs, GNDs) and a ND solvent was ...
Gourab Acharjee +10 more
wiley +2 more sources
Self-assembly in colloidal hard-sphere systems
, 2011 In this thesis, we examine the phase behaviour and nucleation in a variety of hard-sphere systems. In Chapter 1 we present a short introduction and describe some of the simulation techniques used in this thesis. One of the main difficulties in predicting
Sub Soft Condensed Matter +2 more
core
Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization
AIChE Journal, EarlyView.Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son +4 more
wiley +1 more source
Phase behavior of colloidal dimers and hydrodynamic instabilities in binary mixtures
, 2013 We use computer simulations to study colloidal suspensions comprised of either bidisperse spherical particles or monodisperse dimer particles. The two main simulation techniques employed are a hybrid between molecular dynamics and stochastic rotation ...
Sub Soft Condensed Matter +2 more
core
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source
Angewandte Chemie, EarlyView.Incorporation of N‐based onium ions into the ionic framework of poly(heptazine imide) was obtained via protonation‐deprotonation of PHI frameworks arising from a parent Na‐containing analogue. Particularly, methylammonium moieties, through their small molecular size, hydrogen bonding capabilities and rotational mobility, appear to stabilize ...
Dingqiao Ji +6 more
wiley +2 more sources
Monte Carlo simulations of self-assembling star-block copolymers in dilute solutions
, 2010 Computer simulations have been performed to analyze the aggregation behavior in dilute solutions of star-block copolymers of the type (AB)n in a selective solvent for the B block.
patti, A +2 more
core
Advanced Intelligent Discovery, EarlyView.Sequential multicolor fluorescence imaging in dynamic microsystems is constrained by acquisition speed and excitation dose. This study introduces a real‐time framework to reconstruct spectrally separated channels from reduced cross‐channel acquisitions (frames containing mixed spectral contributions).
Juan J. Huaroto +3 more
wiley +1 more source