Response properties of embedded molecules through the polarizable embedding model
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25717
Abstract: The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use… read more here.
Keywords: embedding model; polarizable embedding; properties embedded; model ... See more keywords
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00829
Abstract: We extend the polarizable density embedding (PDE) model to support the calculation of nuclear magnetic resonance (NMR) shielding constants using gauge-including atomic orbitals (GIAOs) within a density functional theory (DFT) framework. The PDE model divides… read more here.
Keywords: pde model; polarizable density; shielding constants; model ... See more keywords
Counterfactual Debiased Co-Embedding Model for Enhanced Drug–Drug Interaction Prediction
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Biology"
DOI: 10.1089/cmb.2024.0882
Abstract: Predicting drug–drug interactions (DDIs) is critical to drug discovery and development because adverse interactions pose serious health risks. Most of the existing studies utilize the properties of drugs or network topology information of DDIs to… read more here.
Keywords: information; counterfactual debiased; drug drug; drug ... See more keywords
A Domain Embedding Model for Botnet Detection Based on Smart Blockchain
Sign Up to like & getrecommendations! Published in 2024 at "IEEE Internet of Things Journal"
DOI: 10.1109/jiot.2023.3320046
Abstract: The use of smart contracts enhances the capabilities of blockchain-based botnets, allowing for greater information capacity, richer application scenarios, and the deployment of program functions directly on the blockchain. However, smart blockchains offer a better… read more here.
Keywords: smart blockchain; embedding model; domain embedding;