121 citations · 377 across the 23 of their papers we have counts for
17 papers · 1 filter
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…
Practical and accurate density functionals for transition-metal heterogeneous catalysis
Benjamin X. Shi, Timothy C. Berkelbach
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorpti…
Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
Dipti Jasrasaria, Timothy C. Berkelbach
Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and subsequent promise for thermoelectric applications, yet the mechanisms…
Excitons and their Fine Structure in Lead Halide Perovskite Nanocrystals from Atomistic GW/BSE Calculations
Giulia Biffi, Yeongsu Cho, Roman Krahne +1
Atomistically detailed computational studies of nanocrystals, such as those derived from the promising lead-halide perovskites, are challenging due to the large number of atoms and…
Ground-state properties of metallic solids from ab initio coupled-cluster theory
Verena A. Neufeld, Hong-Zhou Ye, Timothy C. Berkelbach
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluste…
Improving MP2 band gaps with low-scaling approximations to EOM-CCSD
Malte F. Lange, Timothy C. Berkelbach
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates ban…