Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw. .pi.* Blue Shift of Acetone

1994 ◽  
Vol 116 (20) ◽  
pp. 9324-9328 ◽  
Author(s):  
Jiali Gao
Keyword(s):  
Monte Carlo ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Configuration Interaction ◽  
Blue Shift ◽  
Quantum Mechanical

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

2001 ◽  
Vol 335 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Willian R. Rocha ◽  
Kaline Coutinho ◽  
Wagner B. de Almeida ◽  
Sylvio Canuto
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Quantum Mechanical

A multilayered-representation, quantum mechanical/molecular mechanics study of the CH3Cl + F− reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force

2014 ◽  
Vol 16 (16) ◽  
pp. 7611-7617 ◽  
Author(s):  
Jingxue Zhang ◽  
Yulong Xu ◽  
Jie Chen ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Potential Of Mean Force ◽  
Quantum Mechanical ◽  
Molecular Mechanics Method ◽  
Reaction In Water

A multi-layered representation, hybrid quantum mechanical and molecular mechanics method study of the CH3Cl + F− → CH3F + Cl− reaction in water.

Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN− reaction in aqueous solution

2014 ◽  
Vol 16 (37) ◽  
pp. 19993-20000 ◽  
Author(s):  
Yulong Xu ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Transition State ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Quantum Mechanical

The potential of mean force for the CH3Br + CN− reaction was obtained at the CCSD(T)/MM level of theory using a multilayered-representation quantum mechanical/molecular mechanics approach, as well as the reactant, transition state and product complexes along the reaction pathway in aqueous solution.

On the quantum mechanical treatment of solvent effects

1980 ◽  
Vol 55 (4) ◽  
pp. 307-318 ◽  
Author(s):  
Bernard Theodoor Thole ◽  
Petrus Theodorus Duijnen
Keyword(s):  
Solvent Effects ◽  
Mechanical Treatment ◽  
Quantum Mechanical ◽  
Quantum Mechanical Treatment
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