Results 91 to 100 of about 39,241 (326)

Machine Learning Accelerated Non‐Adiabatic Molecular Dynamics Elucidates Local Polarization Effects on Non‐radiative Recombination in Halide Perovskites

Advanced Science, EarlyView.
This work proposes and constructs the Hefei‐NAMD‐S framework based on machine learning stacked models to investigate the relationship between local polarization and non‐radiative recombination. The results indicate that, compared with A‐site local polarization, B‐site local polarization shows a more evident association with the non‐radiative ...
Bing Yang, Xiaoli Wei, Bo Cai, Yan Yang, Xinghai Zhu, Yi Liu, Junmin Xia, Lihui Liu, Kun Cao, Wei Shen, Pengfei Xia, Shufen Chen, Siyu Chen, Jin Zhao   +13 more
wiley   +1 more source

Numerical solution of Volterra integral equations with weakly singular kernels which may have a boundary singularity

Mathematical Modelling and Analysis, 2009
We propose a piecewise polynomial collocation method for solving linear Volterra integral equations of the second kind with kernels which, in addition to a weak diagonal singularity, may have a weak boundary singularity.
Marek Kolk, Arvet Pedas
doaj   +1 more source

ProSiteHunter: A Unified Framework for Sequence‐Based Prediction of Protein‐Nucleic Acid and Protein‐Protein Binding Sites

Advanced Science, EarlyView.
This study proposed a unified sequence‐based framework for protein binding site prediction, which adopted a tri‐track semantic multi‐source feature fusion strategy to effectively capture diverse macromolecular interaction sites and further improved the accuracy of antibody‐antigen interaction prediction.
Dongliang Hou, Qihang Zhen, Zexin Lv, Xinyue Cui, Suhui Wang, Minghua Hou, Zhan Zhou, Xiaogen Zhou, Guijun Zhang   +8 more
wiley   +1 more source

An Efficient RBF-Based Collocation Approach for Second-Order Fractional Partial Integro-Differential Problems with Singular Kernel [PDF]

Journal of Applied and Computational Mechanics
This paper presents an efficient numerical method for solving second-order time-fractional partial integro-differential equations (PIDEs) with weakly singular kernels.
Arshed Ali, Imtiaz Ahmad
doaj   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

Multiquadric collocation methods in the numerical solution of Volterra integral equations with weakly-singular kernel

, 1993
Nonlinear Volterra integral equation with weakly singular kernels are considered and are solved by applying piecewise collocation methods based on multiquadric approximations combined with Gauss quadrature ...
Kansa, E. J., Makroglou, Athena, Makroglou, A.   +2 more
core   +1 more source

A Versatile‐Designable Framework for Active and Programmable Shape‐Morphing Soft Matter Systems: From Inverse Design to Closed‐Loop Control

Advanced Science, EarlyView.
A versatile framework integrates addressable electrothermal actuation and strain‐constraint mechanisms to construct programmable shape‐morphing soft matter systems. By combining an analytical inverse design strategy for high‐fidelity 3D surface reconstruction with deep learning‐based closed‐loop control, this approach enables zero‐energy shape locking,
Kai Liu, Peiling Xie, Ruitong Song, Banghan Liu, Rui Guo, Jiu‐an Lv   +5 more
wiley   +1 more source

Smart Exploration of Perovskite Photovoltaics: From AI Driven Discovery to Autonomous Laboratories

Advanced Energy Materials, EarlyView.
In this review, we summarize the fundamentals of AI in automated materials science, and review AI applications in perovskite solar cells. Then, we sum up recent progress in AI‐guided manufacturing optimization, and highlight AI‐driven high‐throughput and autonomous laboratories.
Wenning Chen, Zheyu Zhang, Kelvian T. Mularso, Bonghyun Jo, Hyun Suk Jung   +4 more
wiley   +1 more source

Asymmetric Multi‐Site Ion Exchange in Porous Carbon Electrodes

Advanced Energy Materials, EarlyView.
A lognormal‐distribution 2D EXSY NMR framework uncovers the full spectrum of ion dynamics in hierarchical porous carbons, bridging fast surface exchange and confined in‐pore transport—establishing structure–transport relationships for next‐generation energy storage, gas storage, and ion removal materials.
Henry R. N. B. Enninful, Marius Hermesdorf, Muhammad Abdullah Khan, Desirée Leistenschneider, Martin Oschatz, Rustem Valiullin   +5 more
wiley   +1 more source

A new approach to the numerical solution of weakly singular Volterra integral equations

, 2004
We consider linear weakly singular Volterra integral equations of the second kind, with kernels of the form k(x,v)=|x−v|−αK(x,v ...
Orsi, Annamaria Palamara, Baratella, Paola, PALAMARA ORSI A.   +2 more
core   +1 more source