Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

2009 ◽  
Vol 113 (13) ◽  
pp. 4314-4322 ◽  
Author(s):  
Paula Jaramillo ◽  
Patricia Pérez ◽  
Patricio Fuentealba ◽  
Sylvio Canuto ◽  
Kaline Coutinho
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Solvent Effects ◽  
Sequential Monte Carlo ◽  
Mechanics Model

Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation

2019 ◽  
Vol 94 ◽  
pp. 152-159 ◽  
Author(s):  
Vinícius Manzoni ◽  
Lucas Modesto-Costa ◽  
Jordan Del Nero ◽  
Tarciso Andrade-Filho ◽  
Rodrigo Gester
Keyword(s):  
Monte Carlo ◽  
Methyl Orange ◽  
Solvent Effects ◽  
Sequential Monte Carlo ◽  
Strong Enhancement ◽  
Nlo Response

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

2005 ◽  
Vol 407 (1-3) ◽  
pp. 13-17 ◽  
Author(s):  
Roberto Rivelino ◽  
B.J. Costa Cabral ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Sequential Monte Carlo ◽  
Electronic Polarization
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