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

Document Type

Book Chapter

Publication Date


Subject: LCSH

Green chemistry


Chemical Engineering | Chemistry


In this chapter, we provide a tutorial on the inverse molecular design theory and its applications in materials design and discovery. In the following, we will introduce the inverse molecular design in tight-binding frameworks, as shown in Section 8.2. We will provide detailed descriptions on how to define molectular frameworks (Section 8.3) and select optional functional groups (Section 8.4). Finally, we will show four examples on using the inverse molecular design programs to search for optimal linear and nonlinear optical materials and photosensitizers for solar cell applications. Due to the low computational cost of tight-binding electronic structure calculations, we anticipate that the inverse molecular design theory in tight-binding frameworks will be a promising tool fo attacking challenges in materials discovery such as catalysts design for renewable energy applications.


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Publisher Citation

Xiao, D. & Hu, R. (2017). A tutorial of the inverse molecular design theory in tight-binding frameworks and its applications." In Paul T. Anastas, Evan S. Beach, Soumen Kundu. Handbook of Green Chemistry, Volume 10, Tools for Green Chemistry. John Wiley & Sons. ISBN: 9783527326457