Results 111 to 120 of about 631,655 (244)

Ab initio generalized Langevin equation

Proceedings of the National Academy of Sciences
We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are
Pinchen Xie, Roberto Car, Weinan E
openaire   +3 more sources

Above Room Temperature Ferroelectricity in Epitaxially Strained KTaO3

Advanced Materials, EarlyView.
Through precise epitaxial engineering, the cubic and paraelectric KTaO3${\rm KTaO}_3$ is transformed into a robust ferroelectric. By leveraging lattice‐mismatched substrates to apply controlled epitaxial strain, a stable ferroelectric ground‐state is achieved with a transition temperature as high as 475 K, establishing KTaO3${\rm KTaO}_3$ as a highly ...
Tobias Schwaigert, Salva Salmani‐Rezaie, Sankalpa Hazra, Utkarsh Saha, Maya Ramesh, Aiden Ross, Betül Pamuk, Long‐Qing Chen, David A. Muller, Darrell G. Schlom, Venkatraman Gopalan, Kaveh Ahadi   +11 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

Quantum chemical investigation of the molecular structure of some 2,3-dihydro-1,4-diazepines and related molecules

Journal of Saudi Chemical Society, 2011
Accurate ab-initio and semi-empirical molecular orbital calculations with full geometry optimization were performed on the various tautomeric forms of some 2,3-dihydro-1,4-diazepines and related molecules.
Suhaila T. Hamdi
doaj   +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

Gold‐Stabilized Copper Enables Anodic Hydrogen Evolution for Ultralow‐Voltage CO‐to‐Ethylene Electrolysis

Advanced Materials, EarlyView.
Gold‐stabilized copper suppresses hydroxide‐driven deactivation during anodic hydrogen evolution from furfural. Pairing this low‐potential anode with CO‐to‐ethylene electroreduction enables sub‐1 V operation at 400 mA cm−2, high single‐pass CO conversion, and co‐production of ethylene, furoic acid, and a separate hydrogen stream.
Sungjin Park, Hengzhou Liu, Heejong Shin, Hafiz Ghulam Abbas, Loann Bonnenfant, Ke Xie, Hyeon Seok Lee, Fatemeh Arabyarmohammadi, Jianan Erick Huang, Panos Papangelakis, Peiying Wang, Ali Shayesteh Zeraati, Jiheon Kim, Roham Dorakhan, David Sinton, Xiaopeng Liu, Wenzhen Li, Byoung‐hoon Lee, Edward H. Sargent   +18 more
wiley   +1 more source

Metal Oxide Nano‐Interface Boosting the Deep Ultraviolet Adjustable Noise‐Filtering In‐Sensor Computing

Advanced Materials, EarlyView.
We show that sol‐gel‐fractured indium–magnesium oxide combines deep‐ultraviolet responsivity, high carrier mobility, and an excellent memory dynamic range. This unique materials platform enables deep‐ultraviolet long‐afterglow light‐emitting devices with multifunctional integration.
Zhongshi Ju, Peng Li, Jingsong Yuan, Boyuan Yu, Bin Han, Yusheng Chen, Jiangang Ma, Haiyang Xu, Yichun Liu, Paolo Samorì   +9 more
wiley   +1 more source

Engineering the Assembly Freedom of Donor–Acceptor Type Self‐Assembled Monolayers Toward Efficient and Stable Flexible Perovskite Photovoltaics

Advanced Materials, EarlyView.
Assembly freedom engineering breaks the vertical alignment constraint of donor–acceptor self‐assembled monolayers, tuning their assembly freedom to achieve quasi‐random molecular orientation. This strategy simultaneously boosts interfacial charge transport and mechanical robustness, enabling high‐efficiency and mechanically stable flexible perovskite ...
Biao Zhou, Guosen Zhang, Hao Wang, Juntao Zhao, Ruijia Zhang, Hong Zhang, Mingwei An, Yue Wang, Yang Wang, Wallace C. H. Choy   +9 more
wiley   +1 more source

Closed‐Loop Solid‐State Synthesis Planning for Materials Discovery With Large Language Models

Advanced Materials, EarlyView.
Leveraging literature data, we build a large‐language‐model‐driven workflow that extracts synthesis steps from 4407 papers, retrieves similar precedents, and generates candidate solid‐state synthesis recipes. The system benchmarks against ground‐truth and then operates in a closed loop with experiments to synthesize oxy‐selenide electrolyte materials ...
Dong Won Jeon, Dong Hwi Kim, Taeyang Jeon, Joo Yeong Na, Heegyu Kim, Hyunsouk Cho, Dae Soo Jung, Ju Li, Jin‐Sung Park, Sung Beom Cho   +9 more
wiley   +1 more source

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Nature Communications
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity.
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey, Peng Zhang, Linfeng Zhang, Weinan E   +5 more
doaj   +1 more source