Modeling Solvent Effects in Quantum Chemical Calculation of Relative Energies and NMR Chemical Shifts for Azithromycin.

• Tác giả: Haroldo C Da Silva, Wagner B De Almeida, Isabel S Hernandes
• Ngôn ngữ: eng
• Ký hiệu phân loại: 731.42 *Modeling
• Thông tin xuất bản: United States : The journal of physical chemistry. A , 2025
• Bộ sưu tập: NCBI
• ID: 551621

Tóm tắt

This work presents an investigation into the effect of including explicit solvent molecules in DFT (Density Functional Theory) calculations of relative energies (Δ