New venues in electron density analysis
B Landeros-Rivera, M Gallegos, J Munárriz… - Physical Chemistry …, 2022 - pubs.rsc.org
We provide a comprehensive overview of the chemical information from electron density: not
only how to extract information, but also how to obtain and how to assess the quality of the …
only how to extract information, but also how to obtain and how to assess the quality of the …
Learning electron densities in the condensed phase
We introduce a local machine-learning method for predicting the electron densities of
periodic systems. The framework is based on a numerical, atom-centered auxiliary basis …
periodic systems. The framework is based on a numerical, atom-centered auxiliary basis …
Predicting the charge density response in metal electrodes
The computational study of energy storage and conversion processes calls for simulation
techniques that can reproduce the electronic response of metal electrodes under electric …
techniques that can reproduce the electronic response of metal electrodes under electric …
Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities
A crucial aspect in the simulation of electrochemical interfaces consists in treating the
distribution of electronic charge of electrode materials that are put in contact with an …
distribution of electronic charge of electrode materials that are put in contact with an …
Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints
RG Lee, YH Kim - arXiv preprint arXiv:2403.19214, 2024 - arxiv.org
The self-consistent field (SCF) generation of the three-dimensional (3D) electron density
distribution ($\rho $) represents a fundamental aspect of density functional theory (DFT) and …
distribution ($\rho $) represents a fundamental aspect of density functional theory (DFT) and …
Learning the exciton properties of azo-dyes
The ab initio determination of electronic excited state (ES) properties is the cornerstone of
theoretical photochemistry. Yet, traditional ES methods become impractical when applied to …
theoretical photochemistry. Yet, traditional ES methods become impractical when applied to …