Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

2008 ◽  
Vol 128 (6) ◽  
pp. 064507 ◽  
Author(s):  
Hideaki Takahashi ◽  
Hajime Ohno ◽  
Toshihiko Yamauchi ◽  
Ryohei Kishi ◽  
Shin-ichi Furukawa ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Ionic Species

Modeling ?-lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods

1999 ◽  
Vol 20 (13) ◽  
pp. 1401-1411 ◽  
Author(s):  
Jes�s Pitarch ◽  
Juan-Luis Pascual-Ahuir ◽  
Estanislao Silla ◽  
I�aki Tu��n ◽  
Manuel F. Ruiz-L�pez
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Molecular Mechanics

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F−+ CH3I reaction in aqueous solution

2017 ◽  
Vol 19 (22) ◽  
pp. 14358-14365 ◽  
Author(s):  
Peng Liu ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Nucleophilic Substitution ◽  
Molecular Mechanics ◽  
Substitution Reaction ◽  
Nucleophilic Substitution Reaction ◽  
Multi Level ◽  
Inversion Mechanism

A new, double-inversion mechanism was discovered for the nucleophilic substitution reaction F−+ CH3I in aqueous solution.

Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics−Molecular Mechanics Simulations

1998 ◽  
Vol 102 (45) ◽  
pp. 8673-8678 ◽  
Author(s):  
Iñaki Tuñón ◽  
Estanislao Silla ◽  
Claude Millot ◽  
Marilia T. C. Martins-Costa ◽  
Manuel F. Ruiz-López
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Proton Transfer ◽  
Molecular Mechanics ◽  
Intramolecular Proton Transfer

A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH−in aqueous solution

2016 ◽  
Vol 18 (8) ◽  
pp. 6146-6152 ◽  
Author(s):  
Jing Lv ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Stationary Points ◽  
Sn2 Reaction ◽  
Multi Level

The potential of mean force, solvation contribution and the stationary points along the reaction pathway for the SN2 reaction at nitrogen: NH2Cl + OH−→ NH2OH + Cl−, in aqueous solution.

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