Ab initiocalculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

2002 ◽  
Vol 117 (4) ◽  
pp. 1692-1699 ◽  
Author(s):  
Thaciana Malaspina ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Hydrogen Bonds ◽  
Sequential Monte Carlo

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

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

Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

2018 ◽  
Vol 42 (24) ◽  
pp. 19692-19700 ◽  
Author(s):  
Richard Costa Prado ◽  
Guilherme Colherinhas ◽  
Leonardo Bruno Assis Oliveira
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Dft Calculations ◽  
Gas Phase ◽  
Sequential Monte Carlo ◽  
Theoretical Study ◽  
Water Solution ◽  
Spectroscopic Properties ◽  
Solvent Influence

We present a theoretical study of the solvent influence on ANR polypeptides, with N = 1, 2, 3, 4 and 5, in the gas phase and in water solution using the sequential MC/QM methodology combined with GIAO-DFT calculations.

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