Results 141 to 150 of about 434,692 (269)

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

Leveraging Diamines to Unlock the Mn‐MACHO Catalyst in the Reduction of CO2 to Methanol

Angewandte Chemie, EarlyView.
CO2 hydrogenation to methanol using a Mn–MACHO catalyst was achieved without Lewis acid promoters, delivering TONs up to 45.2. Diamines, by driving a highly exergonic double amidation reaction, divert formate resting states toward the active catalyst. The correlation between ΔGamidation and methanol productivity enables the rational design of the amine
Mohamed E. A. Safy, Raquel J. Rama, Niklas F. Both, David Balcells, Kathrin Junge, Matthias Beller, Ainara Nova   +6 more
wiley   +2 more sources

Correction: One-pot aqueous synthesis of highly strained CdTe/CdS/ZnS nanocrystals and their interactions with cells. [PDF]

RSC Adv
Akin M, Walter JG, Lavrentieva A, Kretschmer I, Sandiford L, Le Marois A, Bongartz R, Aliuos P, Suhling K, Stahl F, Green M, Scheper T.   +11 more
europepmc   +1 more source

Leibniz

, 2016
openaire   +2 more sources

Machine Learning‐Based Estimation of Experimental Artifacts and Image Quality in Fluorescence Microscopy

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
The use of image quality metrics in combination with machine learning enables automatic image quality assessment for fluorescence microscopy images. The method can be integrated into the experimental pipeline for optical microscopy and utilized to classify artifacts in experimental images and to build quality rankings with a reference‐free approach ...
Elena Corbetta, Thomas Bocklitz
wiley   +1 more source

Encapsulated Non‐Exchangeable Na+ Ions Determining the Upper Limit of Al Inclusion in FAU—A Multiscale Simulation

Angewandte Chemie, EarlyView.
DFT computation, AIMD simulations, machine learning, statistical analysis, and experimental characterization reveal that the upper limit of Al inclusion in FAU zeolite synthesized under hydrothermal conditions is determined by the encapsulated non‐exchangeable Na+ ions.
Qi Dong, Tao Zhang, Chuanhao Zhang, Tong Zhang, Yanze Du, Jinghong Ma, Ruifeng Li, Bo Qin, Haijun Jiao   +8 more
wiley   +2 more sources

Correction: Influence of circadian rhythm on the determination of the IMMune Age indeX (IMMAX). [PDF]

Front Aging
Trebing S, Bröde P, Claus M, Watzl C.
europepmc   +1 more source

Acoustofluidic Patterning for Improved Microtissue Histology

Advanced NanoBiomed Research, EarlyView.
Microtissue histology is widely used to characterize microtissue phenotype and morphology. However, conventional microtissue histology workflows are inefficient and time‐consuming. This work introduces a novel embedding technique that uses acoustofluidics to improve the efficiency of microtissue histology and reduce the time required for data analysis.
Dhananjay V. Deshmukh, Emilie Vuille‐dit‐Bille, Saumitra Joshi, Nicola Gerber, Christine Fux, Annina Eichenberger, Epifania Bono, Markus Rimann, Sarah Heub, Daniel Migliozzi, Stephanie Boder‐Pasche, Gilles Weder, Jurg Dual, Mark W. Tibbitt   +13 more
wiley   +1 more source

A General Group Testing Strategy for Discovering Chemical Cooperativity

Angewandte Chemie, EarlyView.
A combinatorial design theory‐based group testing strategy coupled with luminescence screening to uncover cooperative interactions in a large combinatorial space. Iterative deconvolution identifies reactive molecular pairs and enables the discovery of trifluoromethylthiolation (SCF3) reagents.
Philipp M. Pflüger, Felix Katzenburg, Frederik Sandfort, Michael Teders, Adrián Gómez‐Suárez, Eric A. Standley, Matthew N. Hopkinson, Constantin G. Daniliuc, Andreas Heuer, Frank Glorius   +9 more
wiley   +2 more sources

Unveiling the molecular dynamics of a nitrile-containing 5-lipoxygenase-activating protein antagonist in primary macrophages through Raman spectroscopy. [PDF]

Chem Sci
Schultz C, Jordan PM, Dahlke P, Gür Maz ZT, Banoğlu E, Meyer-Zedler T, Schmitt M, Werz O, Popp J.   +8 more
europepmc   +1 more source