Algorithm to generate guess structures for transition state optimization and computational study of NHeterocyclic Carbene catalyzed aerobic oxidation of aromatic aldehydes with phenyl boronic acid /
Chawla, Rupali [MS10074]
Algorithm to generate guess structures for transition state optimization and computational study of NHeterocyclic Carbene catalyzed aerobic oxidation of aromatic aldehydes with phenyl boronic acid / Rupali Chawla - IISER Mohali Chemistry April 2015 - 26p. ; ill. ;
xx
Chemistry
Phenyl boronic acid
Potential Energy Surface
Hartree fock
Algorithm to generate guess structures for transition state optimization and computational study of NHeterocyclic Carbene catalyzed aerobic oxidation of aromatic aldehydes with phenyl boronic acid / Rupali Chawla - IISER Mohali Chemistry April 2015 - 26p. ; ill. ;
xx
Chemistry
Phenyl boronic acid
Potential Energy Surface
Hartree fock