Results 181 to 190 of about 170,778 (310)

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Symmetry‐Driven Unconventional Magnetoelectric Coupling in Perovskite Altermagnets: From Bulk to the Two‐Dimensional Limit

Advanced Science, EarlyView.
The symmetry‐driven coexistence of altermagnetism and (anti)ferroelectricity in perovskites shows a strong dimensional dependence. Upon reducing the system from bulk to the two‐dimensional limit, only C‐type antiferromagnetic order retains ferroelectrically switchable altermagnetism, whereas A‐ and G‐type orders become conventional antiferromagnets ...
Zhou Cui, Ziye Zhu, Xunkai Duan, Bowen Hao, Xianzhang Chen, Jiayong Zhang, Tong Zhou   +6 more
wiley   +1 more source

UV Response of the Green Fluorescent Protein Chromophore: Insights from Ab Initio Nonadiabatic Simulations. [PDF]

J Phys Chem Lett
Thongyod W, Lu T, Bai Y, Punwong C, Glover WJ.   +4 more
europepmc   +1 more source

Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets

Advanced Science, EarlyView.
The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao, Fengxian Ma, Guoping Gao, Weizhen Meng, Ying Liu, Yandong Ma, Yalong Jiao   +6 more
wiley   +1 more source

Correction to "Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations". [PDF]

ACS Omega
Pornprom T, Pakamwong B, Sukchit D, Yuguchi M, Nagura Y, Sabishiro H, Chimura N, Punkvang A, Thongdee P, Suttisintong K, Kittakoop P, Kurita N, Pungpo P.   +12 more
europepmc   +1 more source

Fracture ab initio

, 2018
In fracture mechanics, established methods exist to model the stability of a crack tip or the kinetics of crack growth on both the atomic and the macroscopic scale. However, approaches to bridge the two scales still face the challenge in terms of directly converting the atomic forces at which bonds break into meaningful continuum mechanical failure ...
Möller, Johannes J. (Dr.-Ing.), Bitzek, Erik (Prof. Dr.-Ing.), Janisch, Rebecca (PD Dr.), Hassan, Hamad ul (Dr.-Ing.), Hartmaier, Alexander (Prof. Dr. rer. nat.)   +4 more
openaire   +1 more source

Metal (n+1)p‐nd Orbital Hybridization and Excited‐State Metal–Ligand π‐Interactions Enable d10 Carbene‐Metal‐Amide TADF OLEDs with High Efficiency and Long Operational Lifetime

Advanced Science, EarlyView.
We elucidate the key roles of metal p‐d orbital hybridization, excited‐state metal–ligand π‐interactions, and structural rotation in TADF of d10 CMA complexes. Introducing electron‐withdrawing or π‐extended ligand substituents weakens excited‐state metal‐ligand π‐interactions and improves kTADF, but may compromise emitter stability in device operation.
Shuo Xu, Rui Tang, Qingyun Wan, Gang Cheng, Jun Yang, Chi‐Ming Che   +5 more
wiley   +1 more source

<i>Ab initio</i> word recognition in infant- and adult-directed continuous speech. [PDF]

Appl Psycholinguist
Holzen KV, Newman RS.
europepmc   +1 more source

Interlayer‐Sliding‐Enabled Multiferroicity and Giant Switchable Anomalous Hall Conductivity in RuO2Zn2F2 Bilayer

Advanced Science, EarlyView.
Interlayer sliding in the RuO2Zn2F2 bilayer induces ferroelectricity and enables reversible valley polarization switching. The electric dipole and valley‐resolved band edges are intimately coupled, revealing sliding ferroelectricity as a powerful mechanism for electrical control of valley degrees of freedom in 2D materials.
Djamel Bezzerga, Imran Khan, Ganie Suhail Ahmad, Jisang Hong   +3 more
wiley   +1 more source

A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules. [PDF]

Sci Adv
Lunghi A.
europepmc   +1 more source