52 citations · 132 across the 7 of their papers we have counts for
7 papers
Grad DFT: a software library for machine learning enhanced density functional theory
Pablo A. M. Casares, Jack S. Baker, Matija Medvidovic +2
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it s…
Unlocking the Structural Mystery of Vaterite CaCO3
Xingyuan San, Junwei Hu, Mingyi Chen +7
Calcium carbonate (CaCO3), the most abundant biogenic mineral on earth, plays a crucial role in various fields. Of the four polymorphs, calcite, aragonite, vaterite, and amorphous…
Quantum simulation of battery materials using ionic pseudopotentials
Modjtaba Shokrian Zini, Alain Delgado, Roberto dos Reis +4
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons ex…
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
Alain Delgado, Pablo A. M. Casares, Roberto dos Reis +9
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing me…
Spatial Mapping of Electrostatics and Dynamics across 2D Heterostructures
Akshay A. Murthy, Stephanie M. Ribet, Teodor K. Stanev +6
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologic…
Au@MoS2@WS2 Core-Shell Architectures: A Solution to Versatile Colloidal Suspensions of 2D Heterostructures
Jennifer G. DiStefano, Akshay A. Murthy, Chamille J. Lescott +3
For years, solution processing has provided a versatile platform to extend the applications of transition metal dichalcogenides (TMDs) beyond those achievable with traditional prep…
Interpretable and efficient contrast in scanning transmission electron microscopy with a diffraction grating beamsplitter
Tyler R. Harvey, Fehmi S. Yasin, Jordan J. Chess +9
Efficient imaging of biomolecules, 2D materials and electromagnetic fields depends on retrieval of the phase of transmitted electrons. We demonstrate a method to measure phase in a…