Machine Learning Approach in Density Functional Theory for Enhancing Reaction Energy Estimation

Monash University Figshare2026-02-11 更新2026-07-03 收录

下载链接：

https://bridges.monash.edu/articles/thesis/Machine_Learning_Approach_in_Density_Functional_Theory_for_Enhancing_Reaction_Energy_Estimation/26211059

下载链接

链接失效反馈

官方服务：

资源简介：

My thesis uses machine learning to develop computational chemical methods for predicting reaction energies.

创建时间：

2024-07-09

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Orbital-free approaches might offer a way to boost the applicability of density functional theory by orders of magnitude in system size. An important ingredient for this endeavor is the kinetic energy

Figshare2020-08-10 更新00

Data for "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach"

Starting files for DFT calculations presented in "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach", including: INCAR

Zenodo2025-12-16 更新00

Supporting data for High-Accuracy Dataset Generation and Machine Learning Enhancement of Density Functional Theory

Computational chemistry combines theoretical chemistry with computer simulations to simulate and calculate molecular properties and chemical reactions. Due to their complex structures, organic molecul

DataCite Commons2025-09-09 更新00

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

NIAID Data Ecosystem60

Data for "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach"

Starting files for DFT calculations presented in "Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach", including: INCAR

Zenodo2025-12-16 更新00