A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

2020/01/14 by Tian Lu, Qinxue Chen · 5 citations
Chemistry · Materials Science · #Crystallography and molecular interactions #Organic and Molecular Conductors Research #Synthesis and Properties of Aromatic Compounds

paper · doi:10.1007/s00214-019-2541-z

crossref issued 2020/01/14 · crossref published 2020/01/14 · crossref published-online 2020/01/14 · openalex publication_date 2020/01/14 · crossref created 2020/01/14 · crossref published-print 2020/02/01 · crossref deposited 2021/01/13 · openalex created_date 2025/10/10 · crossref indexed 2026/07/28 · openalex updated_date 2026/07/28

Citations

• Charge, bond order and valence in the AB initio SCF theory
• A simple measure of electron localization in atomic and molecular systems
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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