Results 171 to 180 of about 54,172 (278)

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

Converting 1,1‐Bisborylalkanes into 1,2‐Bisborylalkanes Enabled by Iron Ligand‐to‐Metal Charge Transfer (LMCT) Photocatalysis

Angewandte Chemie, EarlyView.
1,2‐Bisborylalkanes are valuable intermediates for chemical synthesis as they could serve as a platform to generate value‐added products with two distinct functional groups at vicinal positions. A novel strategy to synthesize 1,2‐bisborylalkanes via Fe ligand‐to‐metal charge transfer (LMCT) photocatalysis is developed.
Zheye Zhang, George Chen, Michael Li, Carla Slebodnick, Diego Troya, Ming Chen   +5 more
wiley   +2 more sources

Enhanced Cooperative Lithium Halide Recognition by Heteroditopic Halogen Bonding (XB) Macrocycles. [PDF]

Inorg Chem
Khianjinda T, Vigromsitdet S, Srisawat P, Sawektreeratana N, Tantirungrotechai J, Sukwattanasinitt M, Harding DJ, Beer PD, Tantirungrotechai Y, Bunchuay T.   +9 more
europepmc   +1 more source

Bayesian Optimization Guiding the Experimental Mapping of the Pareto Front of Mechanical and Flame‐Retardant Properties in Polyamide Nanocomposites

Advanced Intelligent Discovery, EarlyView.
Bayesian optimization enabled the design of PA56 system with just 8 wt% additives, achieving limiting oxygen index 30.5%, tensile strength 80.9 MPa, and UL‐94 V‐0 rating. Without prior knowledge, the algorithm uncovered synergistic effects between aluminum diethyl‐phosphinate and nanoclay.
Burcu Ozdemir, Miguel Hernández‐del‐Valle, Christina Schenk, De‐Yi Wang, Maciej Haranczyk   +4 more
wiley   +1 more source

Chemical Metabolomics: Chemical Biology Tools for Advanced Metabolism Investigations

Angewandte Chemie, EarlyView.
The human metabolism has been investigated for several millennia. The metabolome is known for a high complexity due to a large number of different metabolites that are present at different concentrations. Metabolomics has been developed as a field to investigate the entire human metabolome and to elucidate disease development mechanisms.
Alejandro Torregrosa‐Chinillach, Ioanna Tsiara, Wawrzyniec Haberek, Weifeng Lin, Daniel Globisch   +4 more
wiley   +2 more sources

Control of Conical Intersection Dynamics in CF₃I Photodissociation via Halogen Bonding. [PDF]

JACS Au
Yan D, Zhang H, Li F, Yang M, Liu J, Ma Y, Xu A, Zhou T, Yang M, Zhou M, Wang F.   +10 more
europepmc   +1 more source

Investigation of the Effect of Solvents on the Synthesis of Aza-flavanone from Aminochalcone Facilitated by Halogen Bonding. [PDF]

ACS Omega, 2023
Maharana RR, Bhanja R, Mal P, Samanta K.
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

Photocatalytic Transfer Hydrogenation Using Plastic Hydrolysates as Hydrogen Donor

Angewandte Chemie, EarlyView.
Plastic waste is transformed into functional amines via solar‐driven transfer hydrogenation. Soluble monomers from acid hydrolysis of waste polymers serve as a hydrogen (electron/proton)donors in the selective reduction of nitroarenes using a visible light active photocatalyst consisting of cobalt promoted molybdenum disulfide integrated in cyanamide ...
Papa K. Kwarteng, Afreen H. Naceruddin, Erwin Reisner   +2 more
wiley   +2 more sources

Enhanced Selectivity of Chalcogen Bonding over Halogen Bonding Catalyzed C-glycosylation Through Differentiated Intermediate Activation. [PDF]

Angew Chem Int Ed Engl
Guo H, Loh CCJ.
europepmc   +1 more source