Results 221 to 230 of about 9,273,531 (285)

Ortho-Substituent Effects on Halogen Bond Geometry for N-Haloimide⋯2-Substituted Pyridine Complexes. [PDF]

Adv Sci (Weinh)
Yu S, Rautiainen JM, Kumar P, Gentiluomo L, Ward JS, Rissanen K, Puttreddy R.   +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

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

Investigation of substituent effects on the electronic structure and antiviral activity of favipiravir derivatives for Covid-19 treatment using DFT and molecular docking. [PDF]

Sci Rep
Tegegn DF, Belachew HZ, Etefa HF, Salau AO.   +3 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

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

Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules. [PDF]

Sci Rep
Shiroudi A, Śmiechowski M, Czub J, Abdel-Rahman MA.   +3 more
europepmc   +1 more source

Schiff Bases Derived from Pyridoxal 5'-Phosphate and 2-X-Phenylamine (X = H, OH, SH): Substituent Effects on UV-Vis Spectra and Hydrolysis Kinetics. [PDF]

Molecules
Zavalishin MN, Kiselev AN, Gamov GA.
europepmc   +1 more source

Substituent Effects

The Journal of Physical Chemistry A, 2005
Inductive and resonance effects of different substituents (CH3, Cl, NH3, CN, NO2) on the reactivity of the nitrogen and oxygen centers of several saturated and unsaturated hydroxylamine derivates toward hard and soft electrophiles are analyzed in terms of various conceptual DFT based descriptors calculated using B3LYP/6-311G** method.
Pratim K, Chattaraj, Nelly, González-Rivas, Myrna H, Matus, Marcelo, Galván   +3 more
openaire   +3 more sources