Andrew Komornicki

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

The intrinsic reaction coordinate. An <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation for HNC→HCN and H−+CH4→CH4+H−

A practical method of calculating the intrinsic reaction coordinate starting at a saddle point is proposed. The method has been used in combination with the analytical evaluatio...

Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization usi...