Results 201 to 210 of about 5,773,364 (265)

Machine Learning‐Assisted KCl‐CaCl2‐LiCl Electrolyte Design for Low‐Temperature, High‐Performance Calcium‐Based Liquid Metal Batteries

Advanced Science, EarlyView.
A machine learning‐assisted framework optimizes the KCl‐CaCl2‐LiCl ternary electrolyte. The optimized 13:35:52 mol% composition enables Ca‐based liquid metal batteries to operate stably at 480 °C, with >99.5% coulombic efficiency, ultralow self‐discharge, and excellent cycling stability, advancing low‐temperature large‐scale energy storage.
Xinglin Zhou, Lei Huang, Yan Zhou, Xiaohui Ning   +3 more
wiley   +1 more source

PyRMD Studio: A Unified Suite for Next-Generation, AI-Powered Virtual Screening. [PDF]

J Chem Inf Model
Natale B, Waqas M, Roggia M, Di Maro S, Cosconati S.   +4 more
europepmc   +1 more source

Phase‐Resolved Dual Control of Phenol Photodissociation at the Air–Water Interface From Structure‐Resolved Statistics

Advanced Science, EarlyView.
Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin, Jialing Shi, Jinping Zhao, Chengjun Li, Yongbo Xie, Benkun Tan, Da Wang, Ziyun Wang, Yu Mao   +8 more
wiley   +1 more source

Nanoscale Optical Inhomogeneities From Compositional Segregation Within Individual GaN‐on‐Si Quantum Wells

Advanced Science, EarlyView.
This work visualizes local variations in luminescence and relates them to nanoscale chemical inhomogeneities in single InxGa1−xN quantum wells. We demonstrate that the elemental segregation is only inherent to quantum wells with high indium content. Density functional theory shows this to be the result of strain‐induced phase stabilization, explaining ...
Jing‐Yang Chung, Tara P. Mishra, Zackaria Mahfoud, Thomas E. Gage, Jianguo Wen, Katherine P. Rice, Isabelle Martin, Li Zhang, Govindo J. Syaranamual, Stephen J. Pennycook, Silvija Gradečak, Pieremanuele Canepa, Michel Bosman   +12 more
wiley   +1 more source

A Generative Neuro‐Symbolic AI for Protein Sequence Design

Advanced Science, EarlyView.
We introduce EffieDes, a neuro‐symbolic framework coupling deep learning‐based fitness landscape parameterization with exact automated reasoning. Unlike greedy sampling, EffieDes identifies sequences that globally optimize fitness while satisfying intricate design constraints.
Marianne Defresne, Delphine Dessaux, Samuel Buchet, Lucie Barthe, Liza Ammar‐Khodja, Bessam Azizi, Valentin Durante, Gianluca Cioci, Simon de Givry, Alain Roussel, Luis F. Garcia‐Alles, Thomas Schiex, Sophie Barbe   +12 more
wiley   +1 more source

Catechins as antibiofilm agents: molecular insights for virtual screening and in <i>vitro</i> biological evaluation. [PDF]

Front Pharmacol
Amin A, Khan A, Ali H, Zaman W, Chaman S, Zaman A, Majeed MK, Ullah N, Aziz MI.   +8 more
europepmc   +1 more source

A Global Methane Observation System to Reduce Uncertainty for Anthropogenic and Natural Sources and Sinks for Detecting and Attributing Climate Feedbacks

Advanced Science, EarlyView.
Conceptual illustration of a Global Ecosystem Methane Observing System (GEM‐OS) integrating satellites, aircraft, atmospheric networks, and ecosystem measurements to quantify methane emissions from anthropogenic and natural sources. The multi‐scale observing framework improves source attribution, reduces uncertainty in regional methane budgets, and ...
P. Ciais, S. Peng, J. Chang, F. Li, Q. Zhu, K. Yuan, G. Hugelius, H. Li, Y. Cai, F. Chevallier, K. Tibrewal, E. A. Kort, K. Arndt, J. Watts, B. Buma, N. Besic, P. I. Palmer, H. Cadillo‐Quiroz, E. Euskirchen, M. J. Gondwe, A. Hoyt, R. Jackson, S. Malone, D. Monteverde, S. Natali, M. Ramonet, C. Rey‐Sanchez, L. B. Sagang, E. A. G. Schuur, R. Vargas, R. Varner, Z. Zhang, B. Poulter   +32 more
wiley   +1 more source

Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase. [PDF]

Front Cell Infect Microbiol
Lu H, Li X, Wang Z.
europepmc   +1 more source

Volatile ZrO2 Antiferroelectric Tunnel Junctions for Rapid, Energy‐Efficient Physical Reservoir Computing

Advanced Science, EarlyView.
An antiferroelectric tunnel junction serves as a reservoir computing node, where field‐induced phase transitions and spontaneous ZrO2 relaxation deliver nonlinear fading memory. An In‐Ga‐Zn oxide interlayer enlarges the memory margin and multibit state richness.
Taegyu Kwon, Moonseek Jeong, Su In Hwang, Geun Hyeong Park, Joonyong Kim, Hyojun Choi, Hyeong Seok Choi, Da Hyun Kim, Dong Hee Han, Ju Yong Park, Seungho Baek, Jung Ho Yoon, Dong Hyun Lee, Min Hyuk Park   +13 more
wiley   +1 more source