Results 121 to 130 of about 631,655 (244)

Electron-N₂⁺ scattering and dynamics [PDF]

, 2015
Molecular nitrogen, N₂, is the most abundant molecule in the terrestrial atmosphere. Its cation N₂⁺ is therefore prevalent in the earth's ionosphere as well as in nitrogen plasmas produced for reasons varying from lightning strikes to combustion.
Little, DA
core  

Direct Growth of 2D Bilayers on Au(111) for Low‐Coercive Sliding Ferroelectricity

Advanced Materials, EarlyView.
Controlled CVD growth of stacking‐defined bilayer ReS2 on Au(111) enables parallel‐stacked bilayers with intrinsic sliding ferroelectricity, a strong piezoelectric response, and an ultralow coercive voltage. Atomic‐resolution imaging and in situ measurements further reveal the decisive role of clean interfaces in achieving low‐barrier ferroelectric ...
Honglin Chen, Ke Yang, Yuhuan Li, Lingli Huang, Tianren Chen, Ming Yang, Jiong Zhao, Thuc Hue Ly   +7 more
wiley   +1 more source

Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments

The Innovation
Solid surfaces usually reach thermodynamic equilibrium through particle exchange with their environment under reactive conditions. A prerequisite for understanding their functionalities is detailed knowledge of the surface composition and atomistic ...
Huan Ma, Yueyue Jiao, Wenping Guo, Xingchen Liu, Yongwang Li, Xiaodong Wen   +5 more
doaj   +1 more source

Adsorption‐Engineered Hydrocarbon Ionomers for Durable Proton‐Exchange Membrane Fuel Cells

Advanced Materials, EarlyView.
Hydrocarbon ionomers suffer from oxidation‐driven interfacial degradation in PEM fuel cell cathodes, leading to catalyst instability. Here, adsorption‐engineered poly(fluorene) ionomers decouple interfacial anchoring from oxidative degradation, enabling strong catalyst–ionomer interactions while resisting electrochemical oxidation.
Heemin Park, Kate Chen, Su Min Ahn, Hengquan Guo, Cy Fujimoto, Jong‐Ho Choi, Lynda Amichi, Danah Kim, Seung Geol Lee, Xiaojing Wang, Jacob S. Spendelow, Sun Young Kang, Panagiotis Bexis, Eun Joo S. Park, Yu Seung Kim   +14 more
wiley   +1 more source

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry [PDF]

We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partially linearized ...
Deping , Hu, Braden, Weight, Arkajit , Mandal, Pengfei, Huo   +3 more
core   +1 more source

A Universal van der Waals Tunneling Injector for Monolayer CMOS

Advanced Materials, EarlyView.
A universal van der Waals injector unlocks polarity‐flexible tunneling contacts for monolayer CMOS. SnSe2, an intrinsically degenerate 2D semiconductor, establishes polarity‐specific band alignments with both WSe2 and MoS2 channels, enabling steep switching, high on/off ratios, and a unified route to low‐power 2D logic.
Hanbin Cho, Jing Huang, Seonguk Yang, Subin Im, Sangwoo Park, Jeongin Yeo, Sungyeon Kim, Gilhwan Do, Wenxuan Zhu, Soobeom Shin, Jongwon Lee, Yongjoon Shin, Do‐Sun Lee, Hu Young Jeong, Tae‐Eon Park, Jun Kang, Kyungmin Ko, Joonki Suh   +17 more
wiley   +1 more source

Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem.
Sandro Sorella, NAKANO, Kosuke, Oto Kohulák, Abhishek Raghav, Michele Casula   +4 more
core   +1 more source

High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3 [PDF]

, 2005
Finite temperature ab initio molecular dynamics calculations were performed to determine the high temperature elastic and seismic properties of the perovskite and post-perovskite phases of pure end-member Al2O3.
Price, GD, Brodholt, JP, Stackhouse, S
core  

Atomic‐Scale Detection of Néel Vector Switching in the Single‐Layer A‐Type Antiferromagnet Cr2S3‐2D

Advanced Materials, EarlyView.
Interfacial electron donation from graphene redistributes charge within single‐layer Cr2S3‐2D, preferentially accumulating at the lower Cr/S plane. The resulting minute magnetic imbalance lifts the equivalence of the two magnetic sublayers, enabling atomic‐resolution identification and field‐induced control of Néel‐vector states in a two‐dimensional A ...
Affan Safeer, Calisa Dias, Mahdi Ghorbani‐Asl, Abdallah Karaka, Pradyumna Bawankule, Weibin Li, Pierluigi Gargiani, Wouter Jolie, Arkady V. Krasheninnikov, Amilcar Bedoya‐Pinto, Thomas Michely, Jeison Fischer   +11 more
wiley   +1 more source

Artificial Intelligence Meets Micro/Nanorobotics

Advanced Materials, EarlyView.
Artificial intelligence is transforming micro‐ and nanorobots from externally controlled, task‐specific machines into adaptive, autonomous systems. Machine learning, multimodal perception, digital twins, AI‐guided materials and geometry design enhance propulsion, localization, decision‐making, whichaccelerates clinical and environmental applications ...
Fatma M. Yurtsever, Minitha Cherukutty Ramakrishnan, Ian Kuula Ross, Ivan Zelinka, Hamed Shahsavan, Michal Otyepka, Martin Pumera   +6 more
wiley   +1 more source