Results 191 to 200 of about 1,318,770 (301)

Modifying Catalytic Sustainability in Renaud Catalysts: Hints From Aromaticity, Conceptual DFT, and Steric Mapping

European Journal of Organic Chemistry, EarlyView.
Replacing precious‐metal hydrogenation catalysts with sustainable iron systems is becoming a central challenge in catalysis. This predictive computational study reveals how rational redesign of Knölker‐type iron complexes dramatically enhances catalytic performance.
Carles Alcaide, Clara Mauclaire, Muhammad Ehtisham, Sílvia Simon, Sylvain Gaillard, Jean Luc Renaud, Albert Poater   +6 more
wiley   +1 more source

Semiclassical Molecular Dynamics for Condensed Phase NMR Spectroscopy. [PDF]

J Chem Theory Comput
Karlsson H, Cazzaniga M, Ceotto M.
europepmc   +1 more source

Light‐Modulated Exchange Bias in Multiferroic Heterostructures

Electron, EarlyView.
In this article, exchange bias and magnetization are modulated with visible light at room temperature in PMN‐PZT/FeGa/IrMn multiferroic heterostructures. Photostrictive effect is the main mechanism leading to the modulation of magnetic anisotropy and interfacial exchange bias coupling between the ferromagnetic and antiferromagnetic layers.
Huan Tan, Zheng Ma, Cynthia Bou Karroum, Matthieu Liparo, Jean‐Philippe Jay, David Spenato, David T. Dekadjevi, Luís Martínez Armesto, Alberto Quintana, Jordi Sort   +9 more
wiley   +1 more source

Refractory to Improvement: A Cautionary Tale of Two-Electron Densities Computed with One-Electron Basis Sets and of Their Employment in Quantum-Chemical Formalisms. [PDF]

J Chem Theory Comput
Cioslowski J, Domin J, Matito E.
europepmc   +1 more source

Simulation‐Driven Optimization of a Borosilicate/Al/Al2O3/Graphene Multilayer SPR Sensor for Aqueous Detection of Metal Ions and Their Binary Mixtures

Electron, EarlyView.
A cost‐effective surface plasmon resonance sensor using a borosilicate prism, 60 nm aluminum, an optimized 8–10 nm Al2O3 spacer, and graphene oxide achieves up to 338(°)/RIU sensitivity with narrow linewidth, enabling reliable detection and discrimination of Hg(II), Pb(II), Zn(II), and their binary mixtures in water.
Talia Tene, Mabel Parada Rivera, Juan Carlos González García, Fabian Arias Arias, Cristian Vacacela Gomez   +4 more
wiley   +1 more source

A Comprehensive Review of Fault‐Current Limiter Technologies for Smart and Resilient Power Systems

Energy Science &Engineering, EarlyView.
This review compares superconducting, solid‐state, and hybrid fault‐current limiters (FCLs) for modern alternating current, direct current, and hybrid grids. It shows that optimal FCL selection depends on fault characteristics, network configuration, voltage level, protection coordination, and resilience requirements rather than on a universally ...
Abdelrahman Farghly, Eslam Essam, Hilmy Awad, Samia Abdelfatah, Walid Issa, Abdallah M. Hamada   +5 more
wiley   +1 more source

Theoretical framework for soft X-ray Fourier transform spectroscopy using the Wigner function. [PDF]

J Synchrotron Radiat
Chen C, Lindburg A, Ding H, Wojdyla A, Padmore H, Glans PA, Guo J.   +6 more
europepmc   +1 more source

Antiferroelectric Phase Transitions Under Electric Fields: A Review of Physics and Applications

Interdisciplinary Materials, EarlyView.
Field‐induced phase transitions in antiferroelectric materials, driven by electric field, temperature, or stress, enable diverse applications including energy storage, electrocaloric cooling, and negative capacitance. These transitions are regulated through compositional design, strain engineering, heterostructure, and size effect, providing a unified ...
Dingxin Wang, Ke Xu, Xinying Zhu, Song Liu, Jing Wang, Xi Kong, Letao Yang, Houbing Huang   +7 more
wiley   +1 more source

Nuclear Quantum Effects on the Equation of State of Water: Insights from the Potential Energy Landscape Formalism. [PDF]

J Chem Theory Comput
Eltareb A, Lopez GE, Giovambattista N.
europepmc   +1 more source

Assessment of Glucose Metabolism in Vivo in the Human Frontal Lobe Using Interleaved 1H and 13C MRS at 7T

Journal of Magnetic Resonance Imaging, EarlyView.
ABSTRACT Background 13C magnetic resonance spectroscopy (MRS), combined with 13C‐labeled substrate infusion, offers a nonionizing, minimally invasive method for assessing fluxes through the main cerebral energy metabolism pathways. However, its human application at 7T has not been fully established, especially within the frontal lobe, where alterations
Ying Xiao, Daniel Wenz, Indrit Bègue, Patric Hagmann, João M. N. Duarte, Loan Mattera, Nathalie Philippe, Antonia Kaiser, Katarzyna Pierzchala, André Döring, Mark Widmaier, Kim Q. Do, Rolf Gruetter, Dimitrios C. Karampinos, Lijing Xin   +14 more
wiley   +1 more source