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Computational Modeling & Materials Simulations
Computational Modeling & Materials Simulations
A machine learning approach to predict tight-binding parameters for point defects via the projected density of states (2025)
Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures (2024)
Basal-Plane Pores Activate Monolayer MoS
2
for the Hydrogen Evolution Reaction (2025)
Corrugation-Dominated Mechanical Softening of Defect-Engineered Graphene (2025)
Uncovering the Atomic Structure of Substitutional Platinum Dopants in MoS
2
with Single-Sideband Ptychography (2025)
Two-Dimensional One-Atom-Thick Gold Grown on Defect-Engineered Graphene (2025)
Efficient Excitonic Configuration Interaction for Large-Scale Multichromophoric Systems Using the Resolution-of-Identity Approximation (2025)
Dissociation Energies via Embedding Techniques (2024)
Strain fingerprinting of exciton valley character in 2D semiconductors (2024)
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