Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

Density functional theory predictions of binding energies and reaction barriers provide
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …

Quantum computing has emerged as a promising platform for simulating strongly correlated
systems in chemistry, for which the standard quantum chemistry methods are either …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Molecular biology and biochemistry interpret microscopic processes in the living world in
terms of molecular structures and their interactions, which are quantum mechanical by their …

The optical spectra of neutral oxygen vacancies (F0 centers) in the bulk MgO lattice are
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …

We present a Green's function formulation of the quantum defect embedding theory (QDET)
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …

Polyethylene terephthalate (PET) has caused serious environmental concerns. Recent
studies show that a two-enzyme system in Ideonella sakaiensis is capable of degrading and …

Quantum materials exhibit a wide array of exotic phenomena and practically useful
properties. A better understanding of these materials can provide deeper insights into …