Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …

We demonstrate a new approach to constraining rate coefficients in complex chemical
reaction mechanisms by master equation (ME) modeling with genetic algorithm optimization …

Validation is an essential procedure in the development of a predictive model in several
engineering fields. In addition, recent data analysis techniques and the increasing …

Mangiferin is a glycosylated xanthone widely distributed in nature, which exhibits wide
pharmacological activities, highlighting its anti-cancer properties. Mangiferin interferes with …

Molecular spectra calculated with quantum-chemical methods are subject to a number of
uncertainties (eg, errors introduced by the computational methodology) that hamper the …

We extend the existing methodology in bound-to-bound data collaboration (B2BDC), an
optimization-based deterministic uncertainty quantification (UQ) framework, to explicitly take …

The goal of inverse (quantum) approaches is to devise methods and approaches capable of
efficiently searching chemical space in such a way that the design of novel materials and …

Abstract Model validation is the process of evaluating how well a computational model
represents reality. That is to say, does the model make predictions that adequately agree …

Electronic structure models are well suited for elucidating chemical reaction mechanisms
when free energy differences between intermediate and transition state structures are …