A Tutorial of the Inverse Molecular Design Theory in Tight‐Binding Frameworks and Its Applications

Abstract

Abstract In this chapter, we provide a summary on the inverse molecular design theory in tight‐binding frameworks and on how to use a web‐service program for performing inverse molecular design for materials discovery. The web‐service program is provided online at the Web site of chemistry‐hpc.newhaven.edu/tbimd.php . The chapter is divided into four parts. First, we introduce the inverse molecular design ( IMD ) theory in tight‐binding ( TB ) frameworks. Second, we show how to prepare 2 D and 3 D molecular framework as one of the key inputs for the inverse molecular design program. Third, we show how to choose optional atom types or functional groups based on the defined molecular framework. Fourth, we provide a few examples for optimizing molecular properties using the inverse molecular design program.