Results 131 to 140 of about 7,466,585 (212)

Geometry‐Based Neural‐Network Prediction of Electron Localization Function Topology in Dense Hydrogen

Chemistry – A European Journal, EarlyView.
We present a machine‐learning framework that predicts the electron localization function (ELF) of dense hydrogen directly from atomic geometry, bypassing explicit electronic‐structure calculations. Trained on ab initio data for fluid hydrogen across multiple pressures, the model achieves high accuracy and reveals pressure‐dependent nonlocal ...
Xiaoyu Wang, Miriam Marqués, Sergio Gómez, Francesc Serratosa, Eva Zurek, Julia Contreras‐García   +5 more
wiley   +1 more source

Pressure- and temperature-driven local structural stability and 5f/d hybridization in a metastable U-5.28 wt% Nb alloy. [PDF]

RSC Adv
Yao R, Zhou R, Tan X, Fang Y, Jiang Z, Wang J, Wang Y.   +6 more
europepmc   +1 more source

Thermally Activated Delayed Fluorescence: An Extended Study of Peripherally Substituted DMAC‐TRZ Analogues

Chemistry – A European Journal, EarlyView.
A comprehensive experimental and theoretical study is presented of a family of TADF dyes. Comparing the behavior of structurally related dyes, we uncover the subtle and somewhat unexpected role of conformational degrees of freedom associated with peripheral groups that affect the delicate interplay of excited states that governs spin–orbit coupling ...
Andrea Landi, Ottavia Racchi, D. K. Andrea Phan Huu, Shohei Fukushima, Katsuaki Suzuki, Hironori Kaji, Cristina Sissa, Anna Painelli   +7 more
wiley   +1 more source

Aperiodicity in Low Dimensions. [PDF]

Materials (Basel)
Avramov PV, Tian H, Li L.
europepmc   +1 more source

Exploring the Boundaries of Aromaticity in Complex Structures and Excited States Through Computational Analysis

Chemistry – A European Journal, EarlyView.
Understanding aromaticity has evolved from benzene‐centric concepts to a broad multidimensional framework spanning organic, inorganic, and excited‐state systems. This review highlights ambiguities between magnetic, electronic, geometric, and energetic descriptors, emphasizing the need for unified, multi‐criteria approaches.
Sílvia Escayola, Miquel Solà, Albert Poater   +2 more
wiley   +1 more source

Analysis of shallow water waves using a nonlinear conformable M-fractional Boussinesq-Kaup system. [PDF]

Sci Rep
Khan AG, Muddassar M, Jabeen T, Ur Rehman Z, Ashiq M.   +4 more
europepmc   +1 more source

Optimization of 3D‐Printed Structured Packings—Current State and Future Developments

Chemie Ingenieur Technik, EarlyView.
This paper gives an overview about structured packing development for distillation, surveying heuristic development cycles, computational fluid dynamics simulations, and additive manufacturing techniques. The emerging application of shape optimization to improve packings is emphasized, and its benefits, impact, and limitations are discussed.
Dennis Stucke, Sebastian Blauth, Christian Leithäuser, Thomas Grützner   +3 more
wiley   +1 more source

A Non-Equilibrium Thermodynamic Framework for Sequential Symmetry Breaking in Driven Complex Fluids. [PDF]

Entropy (Basel)
Miguel AF, Pepe VR, Rocha LAO.
europepmc   +1 more source

Copula‐based joint modelling of emergency department visits with time‐varying dependence

Canadian Journal of Statistics, EarlyView.
Abstract Jointly modelling multiple correlated count time series is essential in health services research, where outcomes like emergency visits for mental health and substance use often evolve together. Ignoring these dependencies can obscure meaningful trends and limit the effectiveness of policy evaluation.
Guanjie Lyu, Cindy Feng, Lihui Liu
wiley   +1 more source

A Moment-of-Inertia-Dependent Surface Homogenization Method for Porous Polymer Beams. [PDF]

Polymers (Basel)
Xiang R, Li S, Zhang M, Li L.
europepmc   +1 more source