ChemInform Abstract: CONSTITUENT ANALYSIS OF THE POTENTIAL GRADIENT ALONG A REACTION COORDINATE, METHOD AND AN APPLICATION TO CH4 + T REACTION

1975 ◽  
Vol 6 (13) ◽  
Author(s):  
KENICHI FUKUI ◽  
SHIGEKI KATO ◽  
HIROSHI FUJIMOTO
Keyword(s):  
Potential Gradient ◽  
Reaction Coordinate ◽  
Coordinate Method

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.

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
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