Results 151 to 160 of about 65,426 (218)

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Disentangling multistep kinetics by combining electrochemical Arrhenius analysis with micro-kinetic modelling.

Faraday Discuss
Lizée M, Silva Olaya AR, Druce J, Cuenya BR, Oener SZ.   +4 more
europepmc   +1 more source

Using ¹⁹F NMR to quantify enthalpy-entropy compensation in protein-protein interactions. [PDF]

Magn Reson Lett
Redvanly TW, Pielak GJ.
europepmc   +1 more source

Functionalized TiO2 Catalysts: Revolutionary Candidate for Low‐Temperature MgH2 and Prospects for Intelligent Integration

Advanced Intelligent Discovery, EarlyView.
Recent advances in TiO2 modification strategies: structure regulation and composite engineering for improved activity and functionality. TiO2 has emerged as a pivotal catalyst for enhancing MgH2, a high‐capacity solid‐state hydrogen storage material, owing to its structural versatility.
Xiaopeng Chu, Jinghao Wang, Haojie Shi, Chuanxin Peng, Jiacheng Qi, Ge Gao, Guoquan Na, Haibo Yu, Kela Xiao, Gangqiang Wu, Zhendong Yao   +10 more
wiley   +1 more source

An Energy Landscape for Elemental Carbon. [PDF]

J Phys Chem Lett
Neuman V, Park SW, Wilson M, Wales DJ.
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Robust Melting Depression in Cu-Ag Despite Endothermic Mixing. [PDF]

J Phys Chem Lett
Andolina CM, Saidi WA.
europepmc   +1 more source

Bond Energy Descriptors Enable Machine Learning With Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling

Advanced Intelligent Discovery, EarlyView.
Data scarcity is a critical bottleneck for machine learning in applied chemistry. We show that physics‐informed descriptors enable a simple linear model to predict the deblocking temperatures of capped diisocyanates to within 11 °C from just 19 measurements, demonstrating that embedding physical insight into descriptors, rather than relying on ...
Remsha Rafiq, Barbaro Zulueta, Hannah Zucco, Ramakrishna Suresh, Jason E. Shoemaker, Michael Call, Daylan Sheppard, Glenn Cormack, John A. Keith, Götz Veser   +9 more
wiley   +1 more source

The Nature of Non-Arrhenius Kinetics in the Heat Denaturation of Proteins. [PDF]

Int J Mol Sci
Baklanov AV, Yanshin AO.
europepmc   +1 more source

Molecular Preorganization Unlocks Reversible Solid‐State Photoconversion in Dianthrylnaphthalene‐Based Molecular Solar Thermal Systems

Angewandte Chemie, EarlyView.
Three dianthrylnaphthalenes were synthesized and investigated for molecular solar thermal (MOST) energy storage. Naphthyl‐based bridging units preorganize the two anthracene moieties face‐to‐face, leading to improved photoisomerization quantum yield (QY) and unlocked bidirectional photoswitching in the solid state compared to previously reported ortho ...
Nicolò Baggi, Lidiya M. Muhammad, Helen Hölzel, Liang Fei, Rebecca J. Salthouse, Mariusz Kubus, Sarah Plutzar, Magnus B. Johansen, Kurt V. Mikkelsen, Kasper S. Pedersen, Kasper Moth‐Poulsen   +10 more
wiley   +1 more source