Development of Software of Chemical Interest

 

Within the research activity, I have developed specific programs for the analysis of spectroscopic or computational data. Among the programs developed, the following can be recalled:

  • Regress (MS-DOS, 1993): a programmable environment for linear and nonlinear regression.
  • SpecPeak 2.0 (MS-DOS, 1994): a program for decomposing sets of electronic spectra in their constituent gaussian peaks.
  • GaussFreq 2003 (Windows, 2003): a program for extracting and analyzing vibrational data calculated with the Gaussian 98/03/09 suite.
  • PyFreq (2013, Windows, Linux, OS X): a program for elaborating IR and Raman simulated spectra, deriving from theoretical calculations carried out with the Gaussian suite.
  • GaussMem (2014, Windows, Linux, OS X): a console utility for evaluating the memory request of Gaussian calculations.

 

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