Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ ZENODOarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Software . 2015
Data sources: ZENODO
addClaim

KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

Authors: Rzepa, Henry S.;

KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

Abstract

Calculation of harmonic isotope effects based on the normal vibrational wavenumbers of Reactant and an isotopomer, and transition state and the equivalent isotopomer. Original version: H S Rzepa 1975, Austin Texas. Literature references: doi: 10.1021/ja00493a008 and doi: 10.1021/ja00486a013 (1978). Formatting and I/O changes: H S Rzepa, 1980, Imperial College. Comments: H S Rzepa, July, 2015, Imperial College. Compilation: gfortran kinisot.f -o kinisot.exe (Tested 3 July, 2015 on OS X 10.10.4). Compiler from http://hpc.sourceforge.net/ Version: gcc version 5.1.0 (GCC) Inputs: isotope.dat. Output: isotope.out Format of Input file 1: 48 288 298 300 310 320 330 340 350 360 370 where N=48 is the number of atoms followed by 10 temperatures. If number of atoms is zero, program stops. 2: Title for normal isotope reactant 3: 3N-6 values for the normal mode wavenumbers for reactant. 4: Title for isotopomer of reactant 5: 3N-6 values for the normal mode wavenumbers for isotopomeric reactant 6: Title for normal isotope transition state 7: 3N-6 values for the normal mode wavenumbers for transition state, with imaginary mode listed first (as a -ve number) 8: 3N-6 values for the normal mode wavenumbers for isotopomeric transition state, with imaginary mode listed first (as a -ve number) 9: Repeat card 1 for new isotopomers. Program, input and output archived as doi: 10.5281/zenodo.19272 3 July, 2015.

Related Organizations
Keywords

Kinetic isotope effects

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    9
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
    OpenAIRE UsageCounts
    Usage byUsageCounts
    visibility views 26
  • 26
    views
    Powered byOpenAIRE UsageCounts
Powered by OpenAIRE graph
Found an issue? Give us feedback
visibility
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
9
Top 10%
Top 10%
Average
26
Related to Research communities