Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals.
†Department of Chemistry, University of California Davis, One Shields Avenue, Davis, California 95616, United States.|‡The Institute for Molecular Engineering, The University of Chicago, 5801 South Ellis Avenue, Chicago, Illinois 60637, United States.
Quan
Q
Wan
†Department of Chemistry, University of California Davis, One Shields Avenue, Davis, California 95616, United States.
Leonardo
L
Spanu
§Department of Computer Science, University of California Davis, One Shields Avenue, Davis, California 95616, United States.
Francois
F
Gygi
‡The Institute for Molecular Engineering, The University of Chicago, 5801 South Ellis Avenue, Chicago, Illinois 60637, United States.
Giulia
G
Galli
ab initio molecular dynamics; degree of dissociation; electronic structure; hybrid functionals; ion solvation; sulfuric acid