51 citations · 194 across the 41 of their papers we have counts for
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A Topological\-Geometrical Descriptor (TGD) for Scalable and Interpretable Modeling of Two\-Dimensional Carbon Networks
Rômulo Uriel Liberal de Oliveira, Raphael Matozo Tromer
We introduce a compact Topological-Geometrical Descriptor (TGD) for planar two-dimensional carbon networks. Atomic coordinates are mapped to a periodic planar graph and represented…
Orbital fingerprinting of magnetism across the Mn-Ni-Ga Heusler ternary
Felipe Hawthorne, Daniela A. Damasceno, Raphael M. Tromer +2
In Mn--Ni--Ga Heusler alloys, the competing magnetic states are separated by differences of a few meV per atom, so the ground state has to be resolved from the electronic structure…
Machine-Learning Exploration of Defect Topologies and Thermodynamic Stability in Graphene with Atomic Vacancies
Marcos V. N. da Costa, José R. da M. Lima Filho, Kádila R. de S. Oliveira +2
Atomic vacancies and vacancy aggregates control the thermodynamic stability and the functional response of graphene, yet the configurational space spanned by many vacancies at vari…
Ion-Engineered Insulator-to-Semiconductor Transition in Natural 2D Biotite
Dipanwita Mitra, Raphael B. de Oliveira, Guilherme S. L. Fabris +7
Naturally occurring layered silicates offer an abundant yet unexplored class of 2D materials, but their insulating nature limits their functional utility. Here, we demonstrate a ch…
Hopping-Mediated Charge Transport in Graphene Beyond the Ballistic Regime
J. P. Dadario Pereira, Raphael Tromer, Luiz A. Ribeiro Junior +1
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transpo…
CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks
Felipe Hawthorne, Marcelo Lopes Pereira Junior, Fabiano Manoel de Andrade +2
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bondin…
Chiral Epitaxy: Enantioselective Growth of Chiral Nanowires on Low-Symmetry Two-Dimensional Materials
Noya Ruth Itzhak, Kate Reidy, Maya Levy-Greenberg +20
Chiral crystals exhibit useful handedness-dependent properties, including spin selectivity and circularly polarized light sensitivity, yet controlling which enantiomer forms during…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials
M. L. Pereira Junior, M. G. E. da Luz, P. Cesana +7
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface f…
A Comparative Study of Structural Representations for 2D Materials: Insights from Dynamic Collision Fingerprint and Matminer
Raphael M. Tromer, Isaac M. Felix, Rafael Besse +2
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability…
Interpretable Machine Learning of Nanoparticle Stability through Topological Layer Embeddings
Felipe Hawthorne, Leandro Seixas, James M. Almeida +2
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior r…