Results 141 to 150 of about 190,996 (323)

Universally Accurate or Specifically Inadequate? Stress‐Testing General Purpose Machine Learning Interatomic Potentials

Advanced Intelligent Discovery, EarlyView.
We investigate MACE‐MP‐0 and M3GNet, two general‐purpose machine learning potentials, in materials discovery and find that both generally yield reliable predictions. At the same time, both potentials show a bias towards overstabilizing high energy metastable states. We deduce a metric to quantify when these potentials are safe to use.
Konstantin S. Jakob, Karsten Reuter, Johannes T. Margraf   +2 more
wiley   +1 more source

Sequence‐Modulated Active Tripeptide Condensates for Tandem Catalysis

Angewandte Chemie, EarlyView.
Sequence‐modulated tripeptide coacervates mimic biomolecular condensates with controllable, enzyme‐regulated phase separation. They co‐sequester hydrophobic active species and hydrophilic enzymes, enabling tandem catalysis in aqueous media. Incorporated into artificial cells, they function as adaptive sub‐organelles, orchestrating compartmentalized ...
Hao Han, Siyu Song, Jianqiang Wang, Tsvetomir Ivanov, Dongdong Zhou, Hao Su, Katharina Landfester, Shoupeng Cao   +7 more
wiley   +2 more sources

What to Make and How to Make It: Combining Machine Learning and Statistical Learning to Design New Materials

Advanced Intelligent Discovery, EarlyView.
Combining machine learning and probabilistic statistical learning is a powerful way to discover and design new materials. A variety of machine learning approaches can be used to identify promising candidates for target applications, and causal inference can help identify potential ways to make them a reality.
Jonathan Y. C. Ting, Amanda S. Barnard
wiley   +1 more source

Au42(PET)32 Nanocluster Sensitizer Unlocks the Annihilator Potential of Rubrene, Enabling High‐Performance NIR‐to‐Visible Photon Upconversion

Angewandte Chemie, EarlyView.
A needle‐shaped gold nanocluster, Au42(PET)32, serves as a powerful triplet sensitizer, enabling rubrene to fully express its intrinsic annihilator capability (spin statistical factor f = 0.58). This sensitizer–annihilator pair achieves record‐high upconversion internal quantum yields of 21.4% (808 nm excitation) and 15.0% (936 nm excitation ...
Masaaki Mitsui, Shinjiro Takano, Tatsuya Tsukuda   +2 more
wiley   +2 more sources

UV-light-responsive Ag/TiO2/PVA nanocomposite for photocatalytic degradation of Cr, Ni, Zn, and Cu heavy metal ions

Scientific Reports
The rapid growth of industrialization has led to the uncontrolled pollution of the environment, and rapid action is needed. This study synthesized Ag/TiO2/polyvinyl alcohol (PVA) nano photocatalyst for promising light-derived photocatalytic removal of ...
Mohammad Taha Dehghani, Mohammad Delnavaz   +1 more
doaj   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Inhibition of Photocatalyst‐Assisted Electron Transfer at ITIES Under Simulated Solar Irradiation‐the Role of Supporting Electrolyte

ChemElectroChem
Photocatalyst‐assisted charge transfer at the interface between two immiscible electrolyte solutions (ITIES) has been previously proven. However, its practical application requires information on its performance under solar irradiation.
Edwin Avella, Andrea Folli, Angel Cuesta
doaj   +1 more source

Thermometric Based‐Microswimmers with Chemical and Optical Engines

Advanced Intelligent Systems, EarlyView.
Temperature sensing at small scales is typically performed using passive luminescent particles. Here, an alternative approach is demonstrated by integrating upconversion thermometry into self‐propelled microswimmers powered by chemical fuels or light. This strategy offers a step toward dynamic thermal sensing at the microscale, relevant to both lab‐on ...
João M. Gonçalves, Katherine Villa
wiley   +1 more source

Alkoxysulfonium Salts Unlock Access to New Aryl Sulfonium Salts for Cross‐Coupling

Angewandte Chemie, EarlyView.
Hard‐to‐access (hetero)aryl sulfonium salts are prepared using stable methoxysulfonium salts in combination with the magnesiation of (hetero)aryl bromides. The approach allows access to aryl sulfonium salts bearing electron‐deficient (hetero)aryl rings, or electron‐rich aryl motifs in which the sulfonium motif resides at an alternative position on the ...
Rachel E. Brown, Navpreet Kaur, Anne‐Chloe M. A. Nassoy, Ciro Romano, David J. Procter   +4 more
wiley   +2 more sources

Effects of Ohmic Contact Formation between GaN Photocatalyst and Pt Cocatalyst

Electrochemistry
A model photocatalyst composed of n-type GaN thin film as a photocatalyst body with a comb shaped electrode composed of Pt layer or Pt/Ti bilayer on the surface was successfully prepared, and photocatalytic and electric properties are investigated ...
Takaya OCHIAI, Meita ASAMI, Lionel VEIGA, Shingi YAMAGUCHI, Masakazu SUGIYAMA, Tsutomu MINEGISHI   +5 more
doaj   +1 more source