Results 91 to 100 of about 8,174 (200)

Non-Hermitian Dynamics in Three-Level Systems: A Perturbative Approach for Time-Dependent Hamiltonians. [PDF]

Entropy (Basel)
La G, Li Y, Zheng G.
europepmc   +1 more source

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

Interplay of Bridge Topology and Conformation in Phenylene‐Bridged Trityl Diradicals

Chemistry – A European Journal, EarlyView.
We present a meta‐phenylene‐bridged trityl diradical that exhibits an unexpectedly weak antiferromagnetic exchange coupling J with a strong environment‐dependent magnitude. Combined VSM, EPR, DFT, and MD studies reveal that structural flexibility modulates σ‐, π‐, and through‐space exchange contributions, highlighting the crucial role of geometry in ...
Kevin Lars Kopp, Tobias Hett, Andrea Pellegrini, Stefan Grimme, Olav Schiemann   +4 more
wiley   +1 more source

Parametrized Graph Convolutional Multi-Agent Reinforcement Learning with Hybrid Action Spaces in Dynamic Topologies. [PDF]

Biomimetics (Basel)
Chi P, Liu C, Zhao J, Wang Y.
europepmc   +1 more source

From Charge‐Transfer Adducts to (Tri)Halide‐Templated Supramolecular Cages: Covalent vs Ionic Products in the Reactions of Pyridin‐4‐ylthio‐Substituted Tetrathiafulvalene With Dihalogens and Interhalogens

Chemistry – A European Journal, EarlyView.
The reactions between tetra(pyridin‐4‐ylthio)tetrathiafulvalene and Br2/I2/ICl/IBr led to a variety of products, including a rare example of neutral 1:4 CT adduct and ionic products showing supramolecular cage motifs at (tri)halide templates. The nature of the reaction products was elucidated based on XRD analysis, Raman spectroscopy and QTAIM, NCI ...
Anna Caria, Stéphane A. Baudron, M. Carla Aragoni, Vito Lippolis, Anna Pintus, Enrico Podda, Massimiliano Arca   +6 more
wiley   +1 more source

Multi-Dimensional Quantum-like Resources from Complex Synchronized Networks. [PDF]

Entropy (Basel)
Saha D, Scholes GD.
europepmc   +1 more source

Artificial intelligence in enzyme catalysis: Emerging trends and applications in biocatalyst engineering

The Canadian Journal of Chemical Engineering, EarlyView.
Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales, Francisco Izaias da Silva Aires, Paulo Gonçalves de Sousa Junior, Calebe Da Rocha Silva, Emanuel Lino Rodrigues, Maria Cristiane Martins de Souza, José C. S. dos Santos   +6 more
wiley   +1 more source

An Approach to Fisher-Rao Metric for Infinite Dimensional Non-Parametric Information Geometry. [PDF]

Entropy (Basel)
Cheng B, Tong H.
europepmc   +1 more source

A Geometric Characterization of Steady Laminar Flow

Communications on Pure and Applied Mathematics, EarlyView.
ABSTRACT We study the steady states of the Euler equations on the periodic channel or annulus. We show that if these flows are laminar (layered by closed non‐contractible streamlines which foliate the domain), then they must be either parallel or circular flows.
Theodore D. Drivas, Marc Nualart
wiley   +1 more source

Stability and Inference of the Euler Characteristic Transform. [PDF]

Discrete Comput Geom
Marsh L, Beers D.
europepmc   +1 more source