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ss0832

ss0832のサイト。主に計算化学の検証データベース及び勉強の備忘録兼、Linux/PowerShellの技術メモ。検証ログをアーカイブしています。管理人は現状GitHubと当ブログでのみ活動しております。 This is ss0832's website. Primarily a verification database and study notes for computational chemistry, as well as technical memos for Linux and PowerShell. Archiving verification logs. I am currently active only on GitHub and this blog, mainly for computational chemistry projects.

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Recent Posts

2026

5 posts

密度汎関数理論における交換相関汎関数の系統的最適化：B97汎関数の数学的構造と有限級数展開による拡張性

#Computational Chemistry #Density Functional Theory #B97

深層学習による交換相関汎関数の構築：Skalaアーキテクチャの数理と物理的意義

#Computational Chemistry #Density Functional Theory #Machine Learning #Exchange-Correlation Functional #Neural Networks

電気陰性度：密度汎関数理論からの視座

#Theoretical Chemistry #Density Functional Theory #Electronegativity #Chemical Potential #Quantum Chemistry

NCIplot (Non-Covalent Interaction plot) の数理的基盤とアルゴリズム：密度汎関数理論からの導出と応用

#Computational Chemistry #NCIplot #Quantum Chemistry #Density Functional Theory #QTAIM #Python

Universal Solvation Model Based on Solute Electron Density (SMD): 理論的構成とパラメータ化の体系

#Computational Chemistry #SMD #Solvation Model #Truhlar #IEF-PCM #Thermodynamics #Density Functional Theory