37 citations · 146 across the 22 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…