Results 151 to 160 of about 6,286 (299)

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

Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi   +3 more
wiley   +1 more source

Nitrogen‐Site Isomerism Unlocks Exciton Dissociation in Vinylene‐Linked COF‐Based Photocatalysts

EcoEnergy, EarlyView.
Two regioisomeric vinylene‐linked covalent organic frameworks (COFs) constructed from diazine units with different nitrogen positions are developed for photocatalytic hydrogen evolution reaction (HER). Although structurally similar, the isomeric COFs exhibit distinct electron distribution and charge‐separation behaviors, leading to a more than twofold ...
Ming Wang, Zhongliang Wen, Chengbo Zhang, Wei Wang, Yaling Li, Xiaofang Su, Rached Ousji, Yanqiong Luo, Muhammad Imran Anwar, Rengui Li, Yanan Gao   +10 more
wiley   +1 more source

A Self‐Enhanced Tandem Catalytic System for Olefin‐to‐Diol Conversion Powered by Single‐Atom Fe Catalysts With In Situ Generated Acid

EcoEnergy, EarlyView.
A single‐atom iron catalyst with well‐defined Fe–N4 sites enables a tandem epoxidation‐hydrolysis process for converting terminal olefins to 1,2‐diols. The in situ‐generated isobutyric acid drives the hydrolysis step, affording broad substrate scope and excellent recyclability.
Tao‐Tao Liu, Shuai‐Long Yang, Xiao‐Hui Huang, Jun Liang, Peng‐Chao Shi, Rui Xu, Yuan‐Biao Huang, Rong Cao   +7 more
wiley   +1 more source

Toward Safer and Sustainable Lithium Metal Batteries: Fluorine‐Free Solid Polymer Electrolytes

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
An analysis to assess the impact of fluorine in polymer electrolyte‐based lithium metal batteries has been conducted. It has been demonstrated that fluorine‐free LiTIM salt delivers a electrochemical performance similar to that of its fluorinated analogue salts, given the complete lithium dissociation in coordination with PEO and the restricted anion ...
David Fraile‐Insagurbe, Leire Meabe, Brigette Althea Fortuin, Itsaso Segura‐Laparra, Elene Sasieta‐Barrutia, Rosalía Cid, Javier Carrasco, Władysław Wieczorek, Maria Forsyth, Michel Armand, María Martínez‐Ibañez   +10 more
wiley   +1 more source

Confined Hot Carrier Cooling Via Excited‐State Energy Gap Engineering in Graphyne Carbon Allotropes

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
The excited‐state energy gap (EEG), regulated by the concentration of sp‐hybridized carbon, provides an effective handle for tuning electron–phonon coupling behavior. This design enables long‐lived confinement of hot carriers near the top of the EEG with controllable energy levels.
Fulong Dai, Zhaozhao Xiong, Yingcong Liu, Feiyu Cheng, Haochun Sun, Zhenfa Zheng, Jin Zhao, Zhuojian Liang, Zhuo Kang, Yue Zhang   +9 more
wiley   +1 more source

Low‐Dimensional Materials and Van Der Waals Heterostructures for Energy Application: A Comprehensive Review

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Low‐dimensional materials (0D, 1D, and 2D) exhibit unique electronic and physicochemical properties, enabling advanced nanoelectronic and optoelectronic devices. Mixed‐dimensional heterostructures combine these materials to enhance functionality.
Qaisar Alam, Sajjad Ali, Pir Muhammad Ismail, ABM Sharif Hossain   +3 more
wiley   +1 more source

Nonlocal-Interaction Vortices

SIAM Journal on Mathematical Analysis
We consider sequences of quadratic non-local functionals, depending on a small parameter $\e$, that approximate the Dirichlet integral by a well-known result by Bourgain, Brezis and Mironescu. Similarly to what is done for hard-core approximations to vortex energies in the case of the Dirichlet integral, we further scale such energies by $|\log\e|^{-1}$
openaire   +3 more sources

QUANTUM NONLOCALITY AS AN AXIOM [PDF]

, 1994
In the conventional approach to quantum mechanics, indeterminism is an axiom and nonlocality is a theorem. We consider inverting the logical order, making nonlocality an axiom and indeterminism a theorem.
ROHRLICH, D, POPESCU, S
core  

Advances in Position‐Momentum Entanglement: A Versatile Tool for Quantum Technologies

Laser &Photonics Reviews, EarlyView.
Position–momentum entanglement constitutes a high‐dimensional continuous‐variable resource in quantum optics. Recent advances in its generation, characterization, and control are reviewed, with emphasis on spontaneous parametric down‐conversion and modern measurement techniques.
Satyajeet Patil, Rajshree Swarnkar, Jonas L. Moos, Sebastian Töpfer, Sergio Tovar‐Pérez, Jorge Fuenzalida, Markus Gräfe   +6 more
wiley   +1 more source