Results 181 to 190 of about 12,411,912 (281)

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (<i>Z</i>)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study. [PDF]

Molecules
Sadowski M, Dresler E, Wróblewska A, Jasiński R.   +3 more
europepmc   +1 more source

Emergence of a Hexagonal Fe2S2 Single Layer Without a Bulk Counterpart via Phase Transformation

Advanced Functional Materials, EarlyView.
Upon annealing, single‐layer Mackinawite iron sulfide transforms into a previously unknown hexagonal Fe2S2${\rm Fe}_2{\rm S}_2$ phase with β$\beta$‐CuI structure. STM, LEED, and first‐principles calculations identify the structure and show that electronic correlations and magnetic order are important for its stability.
Affan Safeer, Wejdan Beida, Felix Oberbauer, Nicolae Atodiresei, Gustav Bihlmayer, Max Wolfertz, Chiara Schlichte, Wouter Jolie, Stefan Blügel, Jeison Fischer, Thomas Michely   +10 more
wiley   +1 more source

APTES‐Mediated Ti‐Squarate MOF/n‐GaN Nanowire Photoanodes for Efficient Photoelectrochemical Water Splitting

Advanced Functional Materials, EarlyView.
The APTES linker establishes a permanent interfacial dipole, reducing the work function of n‐GaN from 3.55 to 3.29 eV. This strengthens the built‐in electric field, significantly accelerating hole extraction to drive the oxygen evolution reaction (OER). Ultimately, this tailored charge‐separation architecture achieves a remarkable 4.78‐fold enhancement
Jeong‐Kyun Oh, Sergio Carrasco, Sooyeon Ra, Seok‐Ho Seo, Chandran Bagavath, Sung‐Un Kim, Min‐Seok Lee, Jong‐Su Kim, Miriam Vos‐Gracia, Dan Na, Kyung‐Hwan Jin, Sangmin An, Dong Ick Son, Cheul‐Ro Lee, Patricia Horcajada, Yong‐Ho Ra   +15 more
wiley   +1 more source

Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines. [PDF]

Front Chem
Shawish I, Al Ayoubi S, El-Faham A, Aldalbahi A, El-Senduny FF, Badria FA, Ríos-Gutiérrez M, Hammud HH, Ashraf S, Ul-Haq Z, Barakat A.   +10 more
europepmc   +1 more source

Proximity‐Tuned Magnetic and Transport Anomalies in All‐Epitaxial Fe5−xGeTe2/WSe2 Van der Waals Heterostructures

Advanced Functional Materials, EarlyView.
All‐epitaxial and scalable ferromagnetic/non‐magnetic Fe5−xGeTe2/WSe2 van der Waals (vdW) heterostructures exhibiting room‐temperature magnetism and perpendicular magnetic anisotropy (PMA) are realized. The system displays proximity‐tuned magnetic anisotropy, thickness‐dependent unconventional Hall effects, and temperature‐dependent sign reversal of ...
Hua Lv, Tauqir Shinwari, Kacho Imtiyaz Ali Khan, Jens Herfort, Chen Chen, Joan M. Redwing, Mehak Loyal, Gerhard Jakob, Mathias Kläui, Achim Trampert, Bernat Mundet, Belén Ballesteros, Manfred Ramsteiner, Roman Engel‐Herbert, Michael Hanke, João Marcelo J. Lopes   +15 more
wiley   +1 more source

A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum-Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr₃-Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (<i>E</i>)-3,3,3-Tribromo-1-Nitroprop-1-ene. [PDF]

Molecules
Zawadzińska-Wrochniak K, Kula K, Ríos-Gutiérrez M, Gostyński B, Krawczyk T, Jasiński R.   +5 more
europepmc   +1 more source

Exceptional Electro‐Optic Coefficient Unlocked via Polarization Swaying in KNbO3 Thin Films

Advanced Functional Materials, EarlyView.
We present the largest reported electro‐optic response in any material to date, guided by a new design principle that exploits ultralow coercive field polarization swaying enabled by low‐symmetry ferroelectric phases in monoclinic KNbO3 thin films for energy‐efficient classical and quantum photonic integrated circuits. ABSTRACT The electro‐optic effect
Sankalpa Hazra, Aiden Ross, Brynn Brower, Tobias Schwaigert, Ian Reed Philippi, Albert Suceava, Himirkanti Sarkar, Muhammed Aminul Haque Chowdhury, Suchismita Sarker, Darrell G. Schlom, Long‐Qing Chen, Venkatraman Gopalan   +11 more
wiley   +1 more source

Endosomal Escape of siRNA Polyplexes: A Molecular Dynamics Perspective on Underlying Mechanisms

Advanced Functional Materials, EarlyView.
Molecular dynamics simulations reveal distinct endosomal escape mechanisms of siRNA nanoparticles, ranging from electrostatic membrane attachment to hydrophobic membrane fusion. Hydrophobic residues and anionic endosomal lipids emerge as key determinants of membrane disruption, linking molecular interactions to experimental delivery performance and ...
Katharina M. Steinegger, Min Jiang, Florian Belger, Fabian Link, Benjamin Winkeljann, Olivia M. Merkel   +5 more
wiley   +1 more source

Programming Neuromorphic Plasticity Through Ionic and Electronic Coupling in Organic Electrochemical Transistors

Advanced Functional Materials, EarlyView.
Neuromorphic plasticity in OECTs is governed by the post‐stimulus evolution of coupled ionic and electronic states. Semiconductor chemistry and morphology, electrolyte composition and interfaces, and device architecture regulate ion injection, transport, confinement, and release, shifting responses from rapidly relaxing STP to metastable memory and ...
Inho Lee, Hyoik Jang, Ji Hwan Kim, Jonghyun Won, Namhee Kim, Wonseok Shin, Giwon Lee, Eunho Lee, Daegun Kim, Sungjun Park   +9 more
wiley   +1 more source

Molecular Bridges for 2D Nanomaterials

Advanced Functional Materials, EarlyView.
Molecular cross‐linking provides a versatile strategy to engineer interfaces in 2D materials. By tuning the linker backbone, binding mode, and interflake spacing, molecular bridges can regulate charge transport, mechanical integrity, chemical functionality, and processing.
Yudhajit Bhattacharjee, Kevin Synnatschke, Andreas Fery, Hendrik Schlicke   +3 more
wiley   +1 more source