Related Experiment Video
Updated: Jul 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Rosa Di Felice1,2, Maricris L Mayes3, Ryan M Richard4
1Departments of Physics and Astronomy and Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.
Abstract:
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.
Related Concept Videos
Development of Analytical Methods
Interfacial Electrochemical Methods: Overview
The Small x Assumption
Molecular Models
Chemical Equilibria: Systematic Approach to Equilibrium Calculations
The first step is to identify all the chemical reactions involved, The...

