37 citations · 146 across the 24 of their papers we have counts for
11 papers · 1 filter
Emerging Ferroelectric Domains: Stacking and Rotational Landscape of MoS2 Moire Bilayers
Anikeya Aditya, Ayu Irie, Nabankur Dasgupta +3
The structures and properties of moire patterns in twisted bilayers of two-dimensional (2D) materials are known to depend sensitively on twist angle, yet their dependence on stacki…
Beyond Scaling: Chemical Intuition as Emergent Ability of Universal Machine Learning Interatomic Potentials
Shinnosuke Hattori, Kohei Shimamura, Aiichiro Nakano +3
Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of no…
Allegro-FM: Towards Equivariant Foundation Model for Exascale Molecular Dynamics Simulations
Ken-ichi Nomura, Shinnosuke Hattori, Satoshi Ohmura +6
We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inor…
Molecular Autonomous Pathfinder using Deep Reinforcement Learning
Ken-ichi Nomura, Ankit Mishra, Tian Sang +3
Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lac…
Pressure-Dependent Layer-by-Layer Oxidation of ZrS2(001) Surface
Liqiu Yang, Rafael Jaramillo, Rajiv K. Kalia +2
Understanding oxidation mechanisms of layered semiconducting transition-metal dichalcogenide (TMDC) is important not only for controlling native oxide formation but also for synthe…
Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe with Femtosecond Core-Level Spectroscopy
Andrew R. Attar, Hung-Tzu Chang, Alexander Britz +12
We employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced str…
Lattice Thermal Transport in Two-Dimensional Alloys and Fractal Heterostructures
Aravind Krishnamoorthy, Nitish Baradwaj, Aiichiro Nakano +2
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting…
Differences in Sb2Te3 growth by pulsed laser and sputter deposition
Jing Ning, J. C. Martinez, Jamo Momand +9
High quality Van der Waals chalcogenides are important for phase change data storage, thermoelectrics, and spintronics. Using a combination of statistical design of experiments and…
Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning
Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra +3
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified…
Growth kinetics and atomistic mechanisms of native oxidation of ZrSSe and MoS crystals
Seong Soon Jo, Akshay Singh, Liqiu Yang +14
A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk singl…
Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering
I-Cheng Tung, Aravind Krishnamoorthy, Sridhar Sadasivam +22
X-ray scattering is one of the primary tools to determine crystallographic configuration with atomic accuracy. However, the measurement of ultrafast structural dynamics in monolaye…