Computational Physical Organic Chemistry

Computations have been widely used to understand fundamental physical organic concepts. By combining physical organic analysis, energy calculations and wavefunction analysis, one can obtain direct and accurate understanding toward the existence and origin of important interactions in a molecule. One of Ma’s internet publication program, “Talks on Modern Physical Organic Chemistry”, focuses on some advanced and important topics in physical organic chemistry and their rapid development. By combining electronic structure calculations, these topics are to be discussed in a quantatative and logical way in this program.

Guided by calculations and wavefunction analysis, Ma is able to design molecules with novel electronic structure, as well as novel reactions. One example is Ma’s work on thermodynamically stable triplet carbenes.

Another aim of research in this field is to obtain clear solution to some long-standing problems in the history of physical organic chemistry. Ma is working on several researched in this area.