Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

2001 ◽  
Vol 22 (14) ◽  
pp. 1666-1678 ◽  
Author(s):  
Jordi Poater ◽  
Miquel Duran ◽  
Miquel Solà
Keyword(s):  
Small Molecules ◽  
Molecular Similarity ◽  
Hybrid Functional ◽  
Quantum Molecular Similarity

Study of Local Reactivity of Isatoic Anhydride Applying Quantum Molecular Similarity

2021 ◽  
Vol 6 (17) ◽  
pp. 4390-4399
Author(s):  
Tomás Guerrero ◽  
Sergio F. Juárez‐Cerrillo ◽  
Myrna H. Matus ◽  
José Sergio Durand‐Niconoff
Keyword(s):  
Molecular Similarity ◽  
Isatoic Anhydride ◽  
Local Reactivity ◽  
Quantum Molecular Similarity

Classification of reaction pathways via momentum–space and quantum molecular similarity measures

2003 ◽  
Vol 367 (1-2) ◽  
pp. 207-213 ◽  
Author(s):  
Lluı&#x;s Amat ◽  
Ramon Carbó-Dorca ◽  
David L. Cooper ◽  
Neil L. Allan
Keyword(s):  
Momentum Space ◽  
Molecular Similarity ◽  
Similarity Measures ◽  
Reaction Pathways ◽  
Quantum Molecular Similarity
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