A quantum mechanics-molecular mechanics study of dissociative electron transfer: The methylchloride radical anion in aqueous solution

Alejandro Soriano; Estanislao Silla; Iñaki Tuñón

doi:10.1063/1.1453955

A quantum mechanics-molecular mechanics study of dissociative electron transfer: The methylchloride radical anion in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.1453955 ◽

2002 ◽

Vol 116 (14) ◽

pp. 6102-6110 ◽

Cited By ~ 3

Author(s):

Alejandro Soriano ◽

Estanislao Silla ◽

Iñaki Tuñón

Keyword(s):

Aqueous Solution ◽

Electron Transfer ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Radical Anion ◽

Dissociative Electron Transfer

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Electron transfer pathways analysis of oxygen tolerant [NiFe]-hydrogenases for hydrogen production: A quantum mechanics/molecular mechanics – statistical coupled analysis

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.07.019 ◽

2017 ◽

Vol 42 (32) ◽

pp. 20494-20502 ◽

Cited By ~ 7

Author(s):

Abraham M. Vidal-Limón ◽

Paulina Tafoya ◽

Brianda L. Santini ◽

Oscar E. Contreras ◽

Sergio A. Aguila

Keyword(s):

Electron Transfer ◽

Quantum Mechanics ◽

Hydrogen Production ◽

Molecular Mechanics ◽

Coupled Analysis ◽

Pathways Analysis ◽

Electron Transfer Pathways

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Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution

Scientific Reports ◽

10.1038/s41598-017-08219-z ◽

2017 ◽

Vol 7 (1) ◽

Cited By ~ 3

Author(s):

Peng Liu ◽

Qiong Wang ◽

Meixing Niu ◽

Dunyou Wang

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Hydroxyl Radical ◽

Molecular Mechanics ◽

Ring Opening ◽

Multi Level ◽

Opening Process

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The effect of electron correlation in unraveling the hydration properties of Sc3+ in aqueous solution: A rigid body quantum mechanics/molecular mechanics simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115735 ◽

2021 ◽

Vol 331 ◽

pp. 115735

Author(s):

Niko Prasetyo

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Rigid Body ◽

Molecular Mechanics ◽

Simulation Study ◽

Electron Correlation ◽

Hydration Properties

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Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH − +CO 2 reaction in aqueous solution

Chinese Physics B ◽

10.1088/1674-1056/26/10/103401 ◽

2017 ◽

Vol 26 (10) ◽

pp. 103401

Author(s):

Chen Li ◽

Meixing Niu ◽

Peng Liu ◽

Yongfang Li ◽

Dunyou Wang

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Transition State ◽

Molecular Mechanics ◽

Multi Level

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On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

Physical Chemistry Chemical Physics ◽

10.1039/b915604f ◽

2010 ◽

Vol 12 (3) ◽

pp. 761-768 ◽

Cited By ~ 20

Author(s):

Kęstutis Aidas ◽

Kurt V. Mikkelsen ◽

Jacob Kongsted

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Molecular Mechanics

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Multilevel Quantum Mechanics and Molecular Mechanics Study of the Double-Inversion Mechanism at Nitrogen: F– + NH2Cl in Aqueous Solution

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b09689 ◽

2019 ◽

Vol 124 (1) ◽

pp. 141-147

Author(s):

Xiao Niu ◽

Peng Liu ◽

Dunyou Wang

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Inversion Mechanism

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First Half-Reaction Mechanism of Nitric Oxide Synthase: The Role of Proton and Oxygen Coupled Electron Transfer in the Reaction by Quantum Mechanics/Molecular Mechanics

The Journal of Physical Chemistry B ◽

10.1021/jp8073199 ◽

2009 ◽

Vol 113 (1) ◽

pp. 336-346 ◽

Cited By ~ 28

Author(s):

Kyung-Bin Cho ◽

Maria Angels Carvajal ◽

Sason Shaik

Keyword(s):

Nitric Oxide ◽

Electron Transfer ◽

Quantum Mechanics ◽

Reaction Mechanism ◽

Nitric Oxide Synthase ◽

Molecular Mechanics ◽

Oxide Synthase

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Radical anion chain process initiated by a dissociative electron transfer to a monocyclic endoperoxide.

Chemical Communications ◽

10.1039/b301909h ◽

2003 ◽

pp. 1246-1247 ◽

Cited By ~ 12

Author(s):

Donald L. B. Stringle ◽

R. Nevin Campbell ◽

Mark S. Workentin

Keyword(s):

Electron Transfer ◽

Radical Anion ◽

Chain Process ◽

Dissociative Electron Transfer

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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

The Journal of Chemical Physics ◽

10.1063/1.2825600 ◽

2008 ◽

Vol 128 (6) ◽

pp. 064507 ◽

Cited By ~ 21

Author(s):

Hideaki Takahashi ◽

Hajime Ohno ◽

Toshihiko Yamauchi ◽

Ryohei Kishi ◽

Shin-ichi Furukawa ◽

...

Keyword(s):

Aqueous Solution ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Ionic Species

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

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199910)20:13<1401::aid-jcc7>3.0.co;2-m ◽

1999 ◽

Vol 20 (13) ◽

pp. 1401-1411 ◽

Cited By ~ 7

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

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