3 papers
cond-mat.mtrl-sci2026
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith +7
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reac…
physics.chem-ph2024
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Yujing Wei, Sibali Debnath, John L. Weber +3
This study evaluates the precision of widely recognized quantum chemical methodologies, CCSD(T), DLPNO-CCSD(T) and localized ph-AFQMC, for determining the thermochemistry of main g…
cond-mat.mes-hall2023
Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites
Yujing Wei, Artem G. Volosniev, Dusan Lorenc +4
A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of hybrid organic-inorganic lead-halide perovskites. Understanding the interpla…