Results 91 to 100 of about 166 (149)

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Phys Chem Chem Phys, 2022
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W.   +70 more
europepmc   +1 more source

Mechanistically Interpretable Artificial Intelligence for Designing Oxygen Electrocatalysts

Advanced Materials, EarlyView.
Mechanistically interpretable artificial intelligence screens nearly seven million perovskite compositions and identifies key descriptors—d‐p hybridization and densification resistance—that govern oxygen electrocatalysis. The discovered BaCo0.8Nb0.1Zr0.1O3‐δ achieves a record 2.68 W cm−2 peak power density at 600°C with over 500 h of durable operation ...
Xueyu Hu, Yucun Zhou, Haoyu Li, Zheyu Luo, Nai Shi, Yong Ding, Weining Wang, Weilin Zhang, Doyeub Kim, Chanho Kim, Yoojin Ahn, Nikhil Govindarajan, Minda Zou, Zhijun Liu, Yuefeng Song, Meilin Liu   +15 more
wiley   +1 more source

Artificial Intelligence-Empowered Radiology-Current Status and Critical Review. [PDF]

Diagnostics (Basel)
Obuchowicz R, Lasek J, Wodziński M, Piórkowski A, Strzelecki M, Nurzynska K.   +5 more
europepmc   +1 more source

A Review of Supervised Classification based on Contrast Patterns: Applications, Trends, and Challenges. [PDF]

J Grid Comput, 2020
Loyola-González O, Medina-Pérez MA, Choo KR.   +2 more
europepmc   +1 more source

Chiral Altermagnetic Magnetoelectrics

Advanced Materials, EarlyView.
In this work, we introduce a previously unexplored class of magnetoelectric materials, which we term chiral altermagnetic magnetoelectrics, in which structural chirality and Néel‐vector‐driven polarization are intrinsically coupled in nonpolar altermagnetic systems.
Chengwu Xie, Weizhen Meng, Zhenzhou Guo, Xiaodong Zhou, Shifeng Qian, Tie Yang, Wenhong Wang, Zhenxiang Cheng, Xiaotian Wang   +8 more
wiley   +1 more source

Twistor theory at fifty: from contour integrals to twistor strings. [PDF]

Proc Math Phys Eng Sci, 2017
Atiyah M, Dunajski M, Mason LJ.
europepmc   +1 more source

Establishing Atomic Coherence in Twisted Oxide Membranes Containing Volatile Elements

Advanced Materials, EarlyView.
Twisted oxide membranes containing volatile elements often suffer from amorphous interfacial dead layers that suppress coupling. An oxygen‐annealing strategy establishes atomically coherent and chemically bonded interfaces in twisted NaNbO3 membranes, enabling coherent oxide moiré architectures in volatile‐element‐containing systems.
Young‐Hoon Kim, Reza Ghanbari, Min‐Hyoung Jung, Yang Zhang, Young‐Min Kim, Ruijuan Xu, Miaofang Chi   +6 more
wiley   +1 more source

Barrier‐Assisted Plasma Doping for Spatially Selective Resistance Engineering in MoS2 Transistors

Advanced Materials, EarlyView.
Barrier‐assisted NH3 plasma doping enables damage‐free, spatially selective carrier modulation in monolayer MoS2 transistors. An ultrathin pV3D3/Al2O3 protective‐dielectric stack acts as a chemical filter that allows NHx radicals to reach the MoS2 surface while blocking plasma damage. This process achieves a high electron concentration of 4.3 × 1013 cm−
Inseong Lee, Joonho Park, Seungsun Yoo, Seunghyun Yu, Mingu Kang, Seohak Park, Min Kyu Lee, Hyeongjin Lim, Dongyoung Kim, Kunwoo Roh, Sejin Kim, Kihyuk Kim, Wonbae Ahn, Kibum Kang, Yong‐Hoon Kim, Sung‐Yool Choi   +15 more
wiley   +1 more source

Magnetic Barkhausen Noise Sensor: A Comprehensive Review of Recent Advances in Non-Destructive Testing and Material Characterization. [PDF]

Sensors (Basel)
Vourna P, Falara PP, Ktena A, Hristoforou EV, Papadopoulos ND.   +4 more
europepmc   +1 more source

Hydrophobic MFI‐Type Zeolites via Alkali‐Cation‐Induced Defect Healing: Implications for Adsorbent and Catalyst Design

Advanced Materials, EarlyView.
Sub‐stoichiometric amounts of Na+ or K+ enhance defect healing during Silicalite‐1 (MFI) and TS‐1 calcination by promoting Si–O–Si annealing and healing framework vacancies. The resulting defect‐free zeolites are more hydrophobic and show improved butanol/water separation and improved activity and selectivity in the epoxidation of 1‐hexene, offering a ...
Christos Kanteler, Pau Ferri, Francisco Javier Escobar‐Bedia, Álvaro Mayoral, Alejandro Vidal‐Moya, Richard Kendra, Chen Lei, Miguel Palomino, Fernando Rey, Lukáš Grajciar, Christopher James Heard, Pedro Serna, Mercedes Boronat, Cristina Martínez, Manuel Moliner   +14 more
wiley   +1 more source