Results 71 to 80 of about 27,825 (256)

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

Advanced Materials, EarlyView.
Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +10 more
wiley   +1 more source

ProThermDB: thermodynamic database for proteins and mutants revisited after 15 years. [PDF]

Nucleic Acids Res, 2021
Nikam R, Kulandaisamy A, Harini K, Sharma D, Gromiha MM.   +4 more
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Thermodynamic database for protein-nucleic acid interactions

Seibutsu Butsuri, 2000
Protein-nucleic acid interaction plays an essential role in the regulation of gene expression. Structural and binding information provides insight into the mechanism of protein-nucleic acid recognition. Although there are structural databases for protein-nucleic acid complexes, there exists no database for protein-nucleic acid binding.
Prabakaran, P., An, Jianghong, Gromiha, M. Michael, Selvaraj, S., Uedaira, Hatsuho, Kono, Hidetoshi, Sarai, Akinori   +6 more
openaire   +2 more sources

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

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

Validation of hydrogeochemical databases for problems in deep geothermal energy

Geothermal Energy, 2018
Hydrogeochemical modelling has become an important tool for the exploration and optimisation of deep hydrogeothermal energy resources. However, well-established software and model concepts are often run outside of its temperature, pressure, and salinity ...
Thorsten Hörbrand, Thomas Baumann, Helge C. Moog   +2 more
doaj   +1 more source

A Family of Sodium Solid‐State Electrolytes Based on the NaGaxAl1‐xCl4 Solid Solution

Advanced Materials Interfaces, EarlyView.
ABSTRACT Sodium‐based metal chloride solid electrolytes are promising for sodium solid‐state batteries due to their excellent oxidation stability, which, as shown for Li halides, can coexist with high ionic conductivity. To explore cationic substitution effects, we synthesized NaGaxAl1‐xCl4 (0 ≤ x ≤ 1) via ball milling and investigated structural and ...
Hao Guo, Matteo Bianchini
wiley   +1 more source

Critical evaluation and thermodynamic modeling of the BaO-TiO2-Ti2O3 system for MLCC applications

Materials & Design
The critical evaluation and thermodynamic modeling of the BaO-TiO2-Ti2O3 system was carried out with a special emphasis on BaTiO3 perovskite solid solution.
Taehyoung Kim, In-Ho Jung
doaj   +1 more source

From the Discovery of the Giant Magnetocaloric Effect to the Development of High‐Power‐Density Systems

Advanced Materials Technologies, EarlyView.
The article overviews past and current efforts on caloric materials and systems, highlighting the contributions of Ames National Laboratory to the field. Solid‐state caloric heat pumping is an innovative method that can be implemented in a wide range of cooling and heating applications.
Agata Czernuszewicz, Yaroslav Mudryk, Jun Cui, Lucas Griffith, Duane D. Johnson, Julie Slaughter   +5 more
wiley   +1 more source