Results 211 to 220 of about 379,294 (295)

Engineered Interfacial Control for Suppression of Phase Instability: Operando Visualization from Device to Module Scale

Advanced Science, EarlyView.
Operando real‐time current density–voltage absorption spectroscopy visualizes spatial phase evolution in mixed‐halide perovskites from device to module scale. Phase instability preferentially initiates in regions with insufficient carrier extraction, revealing electrical boundary conditions as governing factors.
Hangyeol Choi, Soo Woong Jeon, Wookyung Jeon, You‐Hyun Seo, Gill Sang Han, Myunghun Shin, Ji‐Sang Park, Jun Hong Noh, Yohan Yoon   +8 more
wiley   +1 more source

Molecular Design of H₂ Storage/Release Devices: A Direct Ab Initio MD Study. [PDF]

Nanomaterials (Basel)
Tachikawa H.
europepmc   +1 more source

Electride‐Induced Electronic Modulation of Ruthenium Catalyst for Highly Efficient Alkaline Hydrogen Evolution

Advanced Science, EarlyView.
Electrides offer unique opportunities as catalyst supports for hydrogen evolution reactions. This study presents an electride‐supported Ru/Nd2ScSi2 catalyst exhibiting outstanding hydrogen evolution reaction performance and excellent stability. Anionic Ru species on the electride surface facilitate water dissociation and optimize hydrogen adsorption ...
Zhiqi Wang, Jianan Su, Cheng Li, Yutong Gong, Hideo Hosono, Junjie Wang   +5 more
wiley   +1 more source

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C₂ disorder in Li₂C₂. [PDF]

Sci Rep
Klarbring J, Filippov S, Häussermann U, Simak SI.   +3 more
europepmc   +1 more source

Machine Learning for Designing Perovskites and Perovskite‐Inspired Solar Materials: Emerging Opportunities and Challenges

Advanced Science, EarlyView.
This review offers a comprehensive comparison between perovskites and perovskite‐inspired materials (PIMs), focusing on their crystal structures, electronic properties, and chemical compositions. It evaluates the applicability of machine learning (ML) descriptors and models across both material classes.
Yangfan Zhang, Yiming Xia, Ali Shakiba, Hongrui Zhang, Xiaojing Hao, Priyank V. Kumar, Mahesh P. Suryawanshi   +6 more
wiley   +1 more source

Organodichalcogenide Structure and Stability: Hierarchical Ab Initio Benchmark and DFT Performance Study. [PDF]

J Comput Chem
Beutick SE, Lambertini F, Hamlin TA, Bickelhaupt FM, Orian L.   +4 more
europepmc   +1 more source

Quantifying Strain and Its Effect on Charge Transport in Ge/Si Core/Shell Nanowires

Advanced Science, EarlyView.
This work demonstrates strain engineering in Ge/Si core–shell nanowires (CS NWs) by tuning the Ge core‐Si shell dimensions. Polarization‐resolved µ‐Raman and geometrical phase analysis quantify the resulting strain. Electronic transport measurements demonstrate record hole mobilities up to 25 400 cm2/Vs, highlighting these Ge/Si CS NWs as a promising ...
Aswathi K. Sivan, Nicolas Forrer, Aakash Shandilya, Yang Liu, Janica Böhler, Alexander Vogel, Arianna Nigro, Pierre Chevalier Kwon, Artemii Efimov, Ilya Golokolenov, Gerard Gadea, Riccardo Rurali, Andreas Baumgartner, Dominik M. Zumbühl, Ilaria Zardo   +14 more
wiley   +1 more source

Accelerated Free Energy Estimation in <i>Ab Initio</i> Path Integral Monte Carlo Simulations. [PDF]

J Phys Chem Lett
Svensson P, Kalkavouras F, Hernandez Acosta U, Moldabekov ZA, Tolias P, Vorberger J, Dornheim T.   +6 more
europepmc   +1 more source

Unsaturated Coordination Oxygen in Zn─V─O Vacancy Clusters Enables Superb Zinc Storage Capability

Advanced Science, EarlyView.
Zn3(VO4)2 with Zn─V─O vacancy clusters was synthesized and innovatively applied as cathode material in aqueous Zn‐ion batteries. In‐situ XRD, HRTEM and ab initio molecular dynamics simulations unveil the double reaction mechanism of zinc ions. Adsorption of zinc ions on unsaturated coordination O and H+ on O in ‐VO4 contributes to the main capacity. It
Yulong Chi, Fulong Li, Yangxian Wang, Longwei Li, Haolin Li, Xiaodong Shi, Xinlong Tian, Yihui Zou, Dongjiang Yang   +8 more
wiley   +1 more source

Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules. [PDF]

Research (Wash D C)
Yang M, Zhang D, Wang X, Li B, Zhang L, E W, Zhu T, Wang H.   +7 more
europepmc   +1 more source