Results 281 to 287 of about 24,900 (287)

From Molecular Connectivity Indices to Semiempirical Connectivity Terms:  Recent Trends in Graph Theoretical Descriptors

Chemical Reviews, 2000
exaly  

Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?

Journal of Molecular Modeling, 2018
Guillaume Hoffmann, Vincent Tognetti
exaly  

When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?

Journal of the American Chemical Society
Shih-Cheng Li, Haoyang Wu, Kevin Spiekermann   +2 more
exaly  

Quantum-chemical Descriptors for Estimating the Acute Toxicity of Electrophiles to the Fathed minnow (Pimephales promelas): An Analysis Based on Molecular Mechanisms

QSAR and Combinatorial Science, 1996
exaly  

Development of new molecular descriptors using conformational energies from quantum calculations and their application in QSAR analysis

1993
R. K. Joshi, Th. Meister, L. Scapozza, T.-Ku Ha   +3 more
openaire   +1 more source

Interpretable machine learning framework for predicting pesticide phytotoxicity in wastewater reuse: Integrating molecular, quantum, and experimental descriptors

Environmental Research
Aubin Siewetcheu Toukak, Wenjie Gao, Xianglin Chang, Ning Li, Guanyi Chen   +4 more
openaire   +1 more source

New QSPR molecular descriptors based on low-cost quantum chemistry computations using DFT/COSMO approach

Journal of Molecular Liquids
openaire   +1 more source