Am1 Tdhf Semiempirical Methodology
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1. Hiperpolarizabilidades Semi-EmpÃricas de Sistemas OrgÃnicos Doador-Receptor
The research on new nonlinear materials finds in Quantum Chemistry the possibility of designing organic molecules with optimized performance. It is performed by matching adequate components of structure, that is, a bridge (B) and an efficient donor(D)/acceptor(A) pair. Hence, some classes of D/A organic molecules were designed and theoretically observed to h
Publicado em: 2001