A microiterative intrinsic reaction coordinate method for large QM/MM systems

2013 ◽  
Vol 15 (34) ◽  
pp. 14188 ◽  
Author(s):  
Iakov Polyak ◽  
Eliot Boulanger ◽  
Kakali Sen ◽  
Walter Thiel
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Coordinate Method

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

Reaction mechanism of 1,2-hydrogen migration of hydrogen peroxide

1990 ◽  
Vol 68 (5) ◽  
pp. 666-673 ◽  
Author(s):  
Enric Bosch ◽  
José M. Lluch ◽  
Juan Bertrán
Keyword(s):  
Hydrogen Peroxide ◽  
Reaction Mechanism ◽  
Water Molecule ◽  
Energy Barrier ◽  
Electron Distribution ◽  
Reaction Path ◽  
Bifunctional Catalyst ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Hydrogen Migration

The 1,2-hydrogen migration of hydrogen peroxide has been investigated by abinitio methods and the Intrinsic Reaction Coordinate (IRC) has been constructed. An analysis of the evolution of the electron distribution along the reaction path has shown that the shifting hydrogen behaves as a proton. This transferring proton polarizes the O—O bond of the hydrogen peroxide that becomes broken at the transition state. If a water molecule is allowed to participate in the reaction, the energy barrier is noticeably lowered, this water molecule acting as a bifunctional catalyst. Keywords: 1,2-hydrogen migration, hydrogen peroxide, proton transfer, bifunctional catalyst, Intrinsic Reaction Coordinate.

ChemInform Abstract: Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search

ChemInform ◽  
2016 ◽  
Vol 47 (4) ◽  
pp. no-no
Author(s):  
Satoshi Maeda ◽  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Tetsuya Taketsugu ◽  
Keiji Morokuma
Keyword(s):  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Intrinsic Reaction Coordinate Calculation ◽  
Automated Search

scholarly journals The reaction force: Three key points along an intrinsic reaction coordinate

2005 ◽  
Vol 117 (5) ◽  
pp. 467-472 ◽  
Author(s):  
Peter Politzer ◽  
Alejandro Toro-Labbé ◽  
Soledad Gutiérrez-Oliva ◽  
Bárbara Herrera ◽  
Pablo Jaque ◽  
...  
Keyword(s):  
Reaction Force ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Key Points

A quasiclassical approach to strongly correlated quantum dots

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Algirdas Matulis ◽  
Denis Jarema ◽  
Egidijus Anisimovas
Keyword(s):  
Quantum Dots ◽  
Quantum Dot ◽  
Potential Energy ◽  
Adiabatic Approximation ◽  
Reaction Coordinate ◽  
Strongly Correlated ◽  
Transition Path ◽  
Electron Model ◽  
Coordinate Method ◽  
Equivalent Potential

AbstractThe adiabatic approximation and reaction-coordinate method is applied to the quasiclassical description of nanostructures. In a two-electron model quantum dot, the Schrödinger equation is solved in the vicinity of the transition path connecting two equivalent potential-energy minima. The obtained results demonstrate the formation of a Wigner crystallite.

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