Results 141 to 150 of about 22,450 (237)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Formation of Gallium Monofluoride in the Coordination Sphere of Nickel

Angewandte Chemie, EarlyView.
The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Marvin Mühlau, Lisa Gremmel, Christian Gemel, Roland A. Fischer   +6 more
wiley   +2 more sources

Fluxional Halogen Bonds Versus Interlayer Stacking - Theory Meets Experiment. [PDF]

Chemistry
Gao CY, Schmidt A, Wang R, Strohmann C, Englert U, Li SD.   +5 more
europepmc   +1 more source

Multiscale Design of Anion Exchange Membrane‐Based Seawater Electrolysis for Sustainable Hydrogen Production

Advanced Energy Materials, EarlyView.
Direct seawater electrolysis using anion exchange membranes is emerging as a promising route for sustainable hydrogen production. This review summarizes multiscale design strategies from seawater chemistry and OER–ClER selectivity to catalysts, membranes, MEAs, cells, stacks, and system integration, providing a roadmap toward selective, durable, and ...
Chiho Kim, Geunhee Yuk, Jong‐Hyeok Park, Shin‐woo Myeong, Jun Seok Ha, Won Tae Hong, Jung Kyu Kim, Sung Mook Choi   +7 more
wiley   +1 more source

Overcoming Perovskite Corrosion and De-Doping Through Chemical Binding of Halogen Bonds Toward Efficient and Stable Perovskite Solar Cells. [PDF]

Nanomicro Lett, 2022
Ren G, Han W, Zhang Q, Li Z, Deng Y, Liu C, Guo W.   +6 more
europepmc   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Isolable C‐Phosphonio‐Boratavinyl Anion

Angewandte Chemie, EarlyView.
A persistent C‐phosphonio boratavinyl anion was successfully synthesized. This boron‐containing vinyl lithium, featuring a vinyl carbon with an excessively high negative charge, exhibits remarkable nucleophilic and basic character, which was demonstrated by the result of a rapid reaction with H2 at RT.
Huihui Xu, Aurora Rodríguez‐Álvarez, Md Jabed Hossain, Antoine Baceiredo, Eddy Maerten, Nathalie Saffon‐Merceron, Vicenç Branchadell, Tsuyoshi Kato   +7 more
wiley   +2 more sources

A Designed, Highly Efficient Pyrrolysyl-tRNA Synthetase Mutant Binds o-Chlorophenylalanine Using Two Halogen Bonds. [PDF]

J Mol Biol, 2022
Vatansever EC, Yang KS, Geng ZZ, Qiao Y, Li P, Xu S, Liu WR.   +6 more
europepmc   +1 more source

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

Strain‐Release Pentafluorosulfanylation of Carbonyl‐Containing Disubstituted Bicyclobutanes: A Fortuitous Path to SF5‐Containing Oxa[2.1.1]bicyclohexanes

Angewandte Chemie, EarlyView.
A regio‐ and diastereoselective method for strain‐release pentafluorosulfanylation of carbonyl‐containing 1,3‐disubstituted [1.1.0]bicyclobutanes (BCBs) was developed that led to several fortuitous discoveries. For instance, the resultant SF5‐cyclobutanes (SF5‐CBs) exhibit close SF5⋯C═X contacts (X = C, N, O) and provide synthetic access to a new class
Alexander M. Stephens, Jake Anthony Olvera, Yannick Kraemer, Tyson Vu, Wang‐Yeuk Kong, Sudiksha Chaturvedi, Jeffrey M. Wang, Lauren M. Holder, Dean J. Tantillo, Cody Ross Pitts   +9 more
wiley   +2 more sources