Alchemical Normal Modes Unify Chemical Space

Area of Science:

• Computational chemistry
• Materials science
• Quantum mechanics

Background:

• High-throughput screening for novel molecules is hindered by the vastness of chemical space.
• Efficient navigation of chemical and material properties is crucial for accelerated discovery.

Purpose of the Study:

• To introduce alchemical normal modes (ANMs) for unifying coordinate and composition space.
• To demonstrate the application of ANMs in predicting quantum properties and optimizing material design.
• To enable efficient exploration of chemical space for new compounds.

Main Methods:

• Development and application of alchemical normal modes (ANMs) based on second-order perturbation theory.
• Utilizing ANMs to analyze the energetics of isoelectronic diatomics, BN-doped benzene, and BN-doped coronene derivatives.
• Testing ANM applicability across the periodic table for III-V and IV-IV semiconductors.

Main Results:

• ANMs provide a unified framework for exploring chemical and material properties.
• Accurate energetic predictions were achieved for various molecular and material systems.
• Identified structure-property rules for estimating energetic rankings among isomers.
• Demonstrated broad applicability of ANMs for diverse chemical and material systems.

Conclusions:

• Alchemical normal modes offer a powerful and computationally efficient approach for in silico molecular and materials design.
• The ANM method facilitates unbiased exploration of chemical space, accelerating the discovery of compounds with targeted quantum properties.
• This approach promises to significantly reduce the computational cost of compound exploration campaigns.