4 papers
Controlling HER activity and stability of - and 6,6,12-Graphyne through engineered B-N doping: DFT and Reactive MD simulations
Juan Gomez Quispe, Matheus Medina, Subhendu Mishra +3
Graphynes offer a chemically heterogeneous carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive…
Edge-Aware Graph Attention Model for Structural Optimization of High Entropy Carbides
Neethu Mohan Mangalassery, Abhishek Kumar Singh
Predicting relaxed atomic structures of chemically complex materials remains a major computational challenge, particularly for high-entropy systems where traditional first-principl…
Investigation of Performance and Scalability of a Quantum-Inspired Evolutionary Optimizer (QIEO) on NVIDIA GPU
Aman Mittal, Kasturi Venkata Sai Srikanth, Ferdin Sagai Don Bosco +3
Quantum inspired evolutionary optimization leverages quantum computing principles like superposition, interference, and probabilistic representation to enhance classical evolutiona…
Quantum noise spectroscopy of superconducting dynamics in thin film BiSrCaCuO
Zhongyuan Liu, Ruotian Gong, Jaewon Kim +14
Characterizing the low-energy dynamics of quantum materials is crucial to our understanding of strongly correlated electronic states. Yet, it remains experimentally challenging to…