Results 221 to 230 of about 40,391 (296)

A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era. [PDF]

J Chem Theory Comput
Li Z, Chen X, Wen H, Zhang RQ, Li M, Zhang X, Yin H, Yang Q, Lam KY, Lio P, Yiu SM.   +10 more
europepmc   +1 more source

Resistance to Overdoping Allows Over 2000 S cm−1 Conductivity in P(g3BTTT) With Anion‐Exchange Doping

Advanced Materials, EarlyView.
Anion‐exchange doping of conjugated polymers is an effective way to achieve high conductivities. Here, we report over 2000 S cm−1 electrical conductivity for doped P(g3BTTT). In addition, we show that P(g3BTTT) sustains exceptionally high doping levels without any drop in the charge mobility.
Basil Hunger, Maximilian M. Horn, Eva Röck, Diego Rosas Villalva, Lize Bynens, Jochen Vanderspikken, Christina Kousseff, Silène Gobeil, Olivier Bardagot, Nesibe Akmanşen‐Kalayci, Sarah H. Tolbert, Iain McCulloch, Wouter Maes, Demetra Tsokkou, Natalie Banerji   +14 more
wiley   +1 more source

A thermodynamically consistent approach to modeling epithelial solute and water transport in the proximal convoluted tubule. [PDF]

J Biol Phys
Noroozbabaee L, Dowrick JM, Blanco PJ, Nickerson DP.   +3 more
europepmc   +1 more source

Laplace‐Pressure‐Stabilized Rutile Solid‐Solution Catalysts for Acidic Water Oxidation: Enabling DSA‐Inspired Compositions

Advanced Materials, EarlyView.
The miscibility of foreign elements in rutile‐type IrO2 and SnO2 is greatly enhanced under high Laplace pressure, where their crystal size is reduced to the nanoscale. This enhancement leads to the successful synthesis of DSA‐composition solid‐solution nanocatalysts with notable durability during the acidic OER in water electrolysis.
Chang Hyun Park, Juneseo Ahn, Dongho Kim, Hyeonsoo Wi, Ki Hyun Park, Jun Seop Kim, Sangmyeong Lee, Sung‐Yoon Chung   +7 more
wiley   +1 more source

Committors without Descriptors. [PDF]

J Chem Theory Comput
Kang P, Zhang J, Trizio E, Hou T, Parrinello M.   +4 more
europepmc   +1 more source

Advancing Lithium–Oxygen Batteries: Pioneering Cathode Catalyst Innovation and Artificial Intelligence‐Driven Design Paradigms

Advanced Materials, EarlyView.
This review summarizes the principles and challenges of nonaqueous lithium‐oxygen batteries and recent advances in cathode catalysts, including carbon‐based materials, metals, oxides, sulfides, nitrides, carbides, and redox mediators. It highlights emerging design strategies and artificial intelligence‐driven approaches, emphasizing data‐assisted ...
Yuqing Yao, Chongyang Hao, Karol Viviana Mejia‐Centeno, Malik Dilshad Khan, Shang Wang, Longqiu Li, Yanhong Tian, Andreu Cabot, Qing Sun   +8 more
wiley   +1 more source

The Polytope Formalism: application to molecular constitution and the prospect of a complete description of Chemical Space. [PDF]

Chem Sci
Canfield PJ, Crossley MJ.
europepmc   +1 more source

Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction

Advanced Materials, EarlyView.
We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano, Zihan You, Haoran Chen, Qifan Zhong, Rong‐Zhen Liao, Shaoqi Zhan   +5 more
wiley   +1 more source

Artificial Intelligence in Traditional Chinese Medicine: Unraveling Herbal Medicine's Mechanisms. [PDF]

Research (Wash D C)
He Y, Wu S, Li J, Chen S, Chen S, Zhang Z, He B, Hong Y, Sun C, Kai G.   +9 more
europepmc   +1 more source