2 papers
physics.chem-ph2026
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
physics.chem-ph2024
Ab Initio Conformational Analysis of /-D-Xylopyranose at Pyrolysis Conditions
Bernardo Ballotta, Jacopo Lupi, Leandro Ayarde-HenrÃquez +1
Xylopyranose is the principal monosaccharide unit of hemicellulose, one of the three major biopolymers of lignocellulosic biomass. Understanding its decomposition mechanism is incr…