Skip to search formSkip to main content
You are currently offline. Some features of the site may not work correctly.

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… Expand
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2015
Highly Cited
2015
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the… Expand
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
2007
Highly Cited
2007
We consider a polymer of length N translocating through a narrow pore in the absence of external fields. The characterization of… Expand
  • figure 1
  • figure 2
  • figure 3
  • table I
Is this relevant?
Highly Cited
2005
Highly Cited
2005
Stress-corrosion of silica by water is studied by exploring the stress-dependent potential energy surface computed quantum… Expand
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
Highly Cited
2001
Highly Cited
2001
We have theoretically and numerically studied the dynamic properties of the vortex magnetic state in soft submicron ferromagnetic… Expand
  • figure 1
  • figure 2
  • figure 3
Is this relevant?
Highly Cited
2000
Highly Cited
2000
A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to… Expand
  • figure 1
  • figure 2
Is this relevant?
Highly Cited
2000
Highly Cited
2000
CASSCF quantum chemical calculations (including dynamics) have been used to investigate the ultrafast photoisomerization of three… Expand
  • figure 1
  • table 1
  • figure 2
  • figure 3
  • figure 4
Is this relevant?
Highly Cited
1999
Highly Cited
1999
A new software package, Prodock, for protein modeling and flexible docking is presented. The protein system is described in… Expand
Is this relevant?
Highly Cited
1996
Highly Cited
1996
The quantitative description of model protein folding kinetics using a diffusive collective reaction coordinate is examined… Expand
  • figure 1
  • figure 3
  • figure 2
  • figure 4
  • figure 6
Is this relevant?
Highly Cited
1989
Highly Cited
1989
Abstract A computationally efficient molecular dynamics method for estimating the rates of rare events that occur by activated… Expand
  • figure I
Is this relevant?
Highly Cited
1988
Highly Cited
1988
Allylboronates as well as crotylboronates add to aldehydes forming homoallyl alcohols. On addition of chiral a-heterosubstituted… Expand
Is this relevant?