Results 221 to 230 of about 9,469,736 (295)

How small changes to methylated piperidinium cations impact the synthesis of zeolite SSZ‐39

AIChE Journal, EarlyView.
Abstract Here we report a synthesis study of SSZ‐39 with four different organic structure directing agents (OSDA). The goal was to determine how subtle changes to the OSDA architecture impact crystallization kinetics, material composition, and other properties.
Onyinyechukwu Ukagha, Daniel F. Shantz
wiley   +1 more source

Experimental and DFT/TD-DFT Insights into Spectroscopic, Solvatochromic, and Nonlinear Optical Properties of Methoxy-Substituted <i>N</i>‑Benzylideneaniline Schiff Base Regioisomers. [PDF]

ACS Omega
Paul Michael WB, Abraham H, Senthan SA, Alexander C, Jothi AI.   +4 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

Linking Enol-Keto Tautomerization Ratios in β‑Diketones to Their Physical Properties Using Computational Quantum Chemistry. [PDF]

ACS Omega
Gabriel J, Na J, Guillermo B, Perez LJ, Hoy EP.   +4 more
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Substituent Tightrope: Balancing Energy Storage and Stability of Dihydroazaborinine Molecular Solar Thermal Energy Storage Candidates. [PDF]

J Org Chem
Biebl SM, Thiess N, Zwettler K, Ströbele M, Bettinger HF.   +4 more
europepmc   +1 more source

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

Advanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
wiley   +1 more source

Thermodynamic Mapping of C5-Substituent Autoxidation Pathways in 1,5-Dimethylcytosine: A Quantum Chemical Study. [PDF]

J Comput Chem
Korotenko V, Zipse H.
europepmc   +1 more source

Complete Pathway Refactoring and Combinatorial Biosynthesis of Anthracyclines for Modulation of Histone Eviction and DNA Damage Bioactivities

Angewandte Chemie, EarlyView.
A synthetic biology platform was established for the complete refactoring of complex anthracycline biosynthetic pathways in Streptomyces coelicolor using standardized, chemically synthetic DNA parts. This modular construction enabled streamlined combinatorial biosynthesis, yielding novel analogs that decouple DNA damage from chromatin damage (histone ...
Rongbin Wang, Heli Tirkkonen, Sabina Y. van der Zanden, Larissa Ponomareva, Isaline Fagon, Leslie Fève, Kendall Paige, Courtney L. Brown, Nora Schwartz, Jacob Hecht, Jennifer Nguyen, Jon S. Thorson, Jacques Neefjes, S. Eric Nybo, Khaled A. Shaaban, Mikko Metsä‐Ketelä   +15 more
wiley   +1 more source

Redox‐Modulated σ‐Bond Reactivity in a Radical‐Anion Dimer

Angewandte Chemie, EarlyView.
A radialene‐based radical anion σ‐dimer comprising an elongated C‐C bond exhibits orthogonal stimuli responsiveness. Homolytic cleavage of the dimer to the radical state is triggered by mechanical strain and high temperature. Dimer scission is also achieved via oxidation, resulting in formation of neutral radialenes.
Sushil Ranjan Bhatta, Jonathan H. Gillen, Amaya T. Jayaweera, Fuead Hasan, Diana P. Merenkov, Hai Zhao, Sepideh Asgari, Arthur H. Winter, Christopher M. Bejger   +8 more
wiley   +1 more source