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Reaction coordinate

Known as: Collective variable 
In chemistry, a reaction coordinate is an abstract one-dimensional coordinate which represents progress along a reaction pathway. It is usually a… 
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Related topics

Related topics

7 relations

Broader (1)

Computational chemistry
Energy profile (chemistry)Free energy perturbationMetadynamicsMolecular dynamics

Papers overview

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Highly Cited
2013
Highly Cited
2013
Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Abstract… 
2010
2010
Spin-Currents and Spin-Pumping Forces for Spintronics
A general definition of the Spintronics concept of spin-pumping is proposed as generalized forces conjugated to the spin degrees… 
2007
2007
Application of Jarzynski's equality in simple versus complex systems
2001
2001
Studies of model dependence in an ab initio approach to uncatalyzed oxygen reduction and the calculation of transfer coefficients
1999
1999
Growth mechanism of C28 (Td) fullerene: energetics and transition-state structures analysis
Highly Cited
1991
Highly Cited
1991
Activation energies by molecular dynamics with constraints
Highly Cited
1990
Highly Cited
1990
Fluorescence upconversion study of cis‐stilbene isomerization
The isomerization dynamics of cis‐stilbene in the first excited singlet state were studied by the technique of fluorescence… 
1986
1986
Vibrationally state‐selected reactions of ammonia ions. II. NH+3(v)+CH4
The effects of vibrational excitation of the ammonia ν2 inversion mode on the reaction of NH+3(X,v=0 to 9) with methane have been… 
Highly Cited
1982
Highly Cited
1982
The elucidation of solvent exchange mechanisms by high-pressure NMR studies
Abstract 
1982
1982
Chemical reactivity theory - its pragmatism and beyond
Abstract 
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