Results 131 to 140 of about 9,273,531 (285)

SUBSTITUENT EFFECTS IN ACETOXYMERCURATION OF ARYLPHENYLETHYNES

Main Group Metal Chemistry, 1998
Ballico, Enrico, Floris, Barbara
doaj   +1 more source

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

MODELLING DRUG-RECEPTOR INTERACTIONS IN AN AVERAGE BINDING SITE FOR NK2

TASK Quarterly, 1998
A tentative procedure applied to the search for a new antagonist of the neurokinin A (NKA) is presented. In parallel a tentative 3-D model of the NK2 receptor was created, using bacteriorhodopsin (BRD) as a template.
GIULIANO ALAGONA, CATERINA GHIO, SUSANNA MONTI   +2 more
doaj  

Substituent Effects in Thiophenes

Croatica Chemica Acta, 1995
He I and He II photoelectron spectra (UPS) of 2-acetyl and 2-cyano thiophene have been measured. The electronic strucutre of the title compounds and, in particular, the effect of substituents on the thiophene % orbitals is discussed on the basis of band widths, He I/He II intensities and semi-empirical MO calculations.
openaire   +1 more source

Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis

Advanced Science, EarlyView.
Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko, Eric S. Larsen, Govind Paneru, Kisung Lee, Diana V. Kolygina, Yankai Jia, Elizabeth Maria Clarissa, Wai‐Shing Wong, Bartosz A. Grzybowski   +8 more
wiley   +1 more source

Tailoring Structure–Property Relationships in π‐Conjugated Heterocyclic Poly(arylene alkylene) Anion‐Exchange Membranes for High‐Performance Water Electrolysis

Advanced Science, EarlyView.
From passive to active ion transport: π‐conjugated heterocycles reconfigure the hydration environment and microphase morphology of p‐terphenyl‐based anion‐exchange membranes, enabling fast hydroxide transport and high‐performance water electrolysis. ABSTRACT Anion‐exchange membrane water electrolysis (AEMWE) is a promising technology for sustainable ...
Qian Wang, Riyang Huang, Wenzhe Zhao, Si Chen, Yunpeng Guo, Yang Wu, Yun Zhao, Patric Jannasch, Jingshuai Yang   +8 more
wiley   +1 more source

Co‐Ligand‐Induced Electronic Modulation Controls Substrate Adsorption and Selectivity in Biomass Electrooxidation

Advanced Science, EarlyView.
A molecular design strategy is reported that introduces distinct anionic co‐ligands into Cu‐based catalysts to modulate the electronic density of the metal center and, consequently, its interaction with both OHads and HMF. The work establishes co‐ligand engineering as an effective strategy for precise interfacial adsorption control in electrocatalysis,
Chen Gao, Bin Han, Shuai Chen, Shuai Yan, Ralf Weisbarth, Jorg Daniels, Nikolay Kornienko   +6 more
wiley   +1 more source

Sigma Hole Potentials as Tools: Quantifying and Partitioning Substituent Effects. [PDF]

J Phys Chem A, 2023
Donald KJ, Pham N, Ravichandran P.
europepmc   +1 more source

Side‐Chain Asymmetry in Quinoxaline Copolymer Donors Enables Optimal Morphology and Improved Charge Dynamics for High‐Efficiency Organic Solar Cells

Advanced Science, EarlyView.
Side‐chain asymmetry in quinoxaline copolymer donors modulates donor–acceptor miscibility and blend morphology in all‐polymer solar cells. The asymmetric donor PBAQ6 enables more balanced charge transport, reduced recombination, and improved charge dynamics with PYF‐T‐o, delivering PCEs of 18.35% in binary devices and 19.52% in ternary devices ...
Can Zhu, Jinyuan Zhang, Ke Hu, Shirong Lu, Jianqi Zhang, Shucheng Qin, Hong Zhang, Yule Cheng, Wenbin Lai, Beibei Qiu, Jing Guo, Lei Meng, Gang Li, Yongfang Li   +13 more
wiley   +1 more source

Tuning Cyclopentadiene Isomerization by Substituent Effects. [PDF]

J Mol Model
Łapczuk A.
europepmc   +1 more source