Results 101 to 110 of about 104,276 (259)

Exploring Quantum Support Vector Regression for Predicting Hydrogen Storage Capacity of Nanoporous Materials

Advanced Intelligent Discovery, EarlyView.
In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley   +1 more source

Porous Organic Cages for CO2 Capture and Confined Reduction

Angewandte Chemie, EarlyView.
Porous organic cages (POCs) enable the coupling of CO2 capture and conversion through the interplay of molecular structure and solid‐state organization. Beyond intrinsic cavities, packing‐dependent pore accessibility and mass transport govern local CO2 concentration and catalytic performance, linking adsorption to reactivity in integrated capture ...
Valeria Amendola, Sonia La Cognata
wiley   +2 more sources

A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation

Advanced Intelligent Discovery, EarlyView.
This study introduces an iterative supervised machine learning framework for metal‐organic framework (MOF) discovery. The approach identifies over 97% of the best performing candidates while using less than 10% of available data. It generalizes across diverse MOF databases and gas separation scenarios.
Varad Daoo, Jayant K. Singh
wiley   +1 more source

Specific Ion Effects of Chaotropic and Superchaotropic Anions Probed by Raman Hydration‐Shell Spectroscopy

Angewandte Chemie, EarlyView.
The vibrational frequencies of “dangling” water O─H bonds can be determined by Raman hydration‐ shell spectroscopy and used to differentiate chaotropes from kosmotropes and hydrophobes. Dangling O─H bonds are also detected around superchaotropic anions of the borate cluster type (B12X122−; X = H, F, Cl, Br, and I) but their frequencies do not directly ...
Werner M. Nau, Denilson Mendes de Oliveira, Andres S. Urbina, Harald Knorke, Jonas Warneke, Andrea Barba‐Bon, Dor Ben‐Amotz   +6 more
wiley   +2 more sources

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

Iron‐Photocatalyzed C(sp3)–H Phosphonylation of Alkanes

Angewandte Chemie, EarlyView.
Alkyl phosphonates are valuable motifs that can be prepared by phosphonylations of various common functional groups. However, direct phosphonylations of C(sp3)–H bonds are limited to activated positions. Herein, we report an iron‐photocatalyzed phosphonylation of unactivated C(sp3)–H bonds using a novel phosphite radical trap, which is equipped with an
Ya Dong, Wangyujing Han, Hanwen Zhang, Santosh K. Pagire, Harry Meats, Adam Noble, Varinder K. Aggarwal   +6 more
wiley   +2 more sources

Metal‐free Hydrogen Generation from Seawater and Silicon Waste: A Circular Approach

Angewandte Chemie, EarlyView.
Hydrogen was rapidly generated directly from untreated seawater and polymeric Si waste without any transition metal catalyst. The in situ generated polymeric cross‐linked Si resin was completely depolymerized under mild conditions into chloro‐silane monomers.
Mustapha Hamdaoui, Anja Steinmaurer, Philipp Jernej, Daniel Legenstein, Peter Hartmann, Adrian Daniel Boese, Katalin Barta   +6 more
wiley   +2 more sources

Chemie und Pharmazie in die Nachhaltigkeit einbetten

Angewandte Chemie, EarlyView.
Chemie und Pharmazie sind mit ihren Produkten und Prozessen grundlegend für unseren hohen Lebensstandard. Es ist wesentlich, ihre Verbindung mit der Nachhaltigkeit zu verstehen, damit sie auf nachhaltige Weise nachhaltig zur Nachhaltigkeit beitragen können.
Klaus Kümmerer
wiley   +1 more source

Controlling Exsolution Dynamics in High‐Entropy Oxides for Highly Active and Selective Acetylene Semi‐Hydrogenation

Angewandte Chemie, EarlyView.
Li+‐induced lattice distortion, valence variation, and local charge redistribution in a rock salt‐structured high‐entropy oxide enable controlled metal exsolution, altering the Cu–Ni–Co exsolution sequence and delivering a surface Cu0‐enriched catalyst with exceptional activity and ethylene selectivity for acetylene semi‐hydrogenation.
Hailing Yu, Caiqi Wang, Kevin M. Siniard, Qingju Wang, Yuanpeng Zhang, J. Anibal Boscoboinik, Xiao Tong, Eliseo Perez Gomez, Shuai Yuan, Arun S. Asundi, Oliver Mueller, Murillo Longo Martins, Yongqiang Cheng, Michael Richard Koehler, De‐en Jiang, Zili Wu, Zhenzhen Yang, Sheng Dai   +17 more
wiley   +2 more sources

Embedding Chemistry and Pharmacy Into Sustainability

Angewandte Chemie International Edition, EarlyView.
Chemistry and pharmacy provide products and processes that are indispensable for our high living standard. To understand their relationship with sustainability is important to allow them to contribute to sustainability in a sustainable manner. An integrated overview of green, circular, and sustainable chemistry and pharmacy is given and how they have t
Klaus Kümmerer
wiley   +1 more source