41 citations · 93 across the 14 of their papers we have counts for
14 papers
Kinetics studies on to -GaO phase transformations via in-situ high temperature X-ray diffraction
Jingyu Tang, Po-Sen Tseng, Kunyao Jiang +3
The kinetics of the to -GaO phase transformation were investigated in five batches of nominally phase-pure -Ga2O3 thin films heteroepitaxially grown on c-plane sa…
First-Principles Study of Mg-Induced Phase Stabilization in GaO polymorphs
Viswesh Prakash, Jingyu Tang, Lisa M. Porter +1
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary GaO polymorphs using density functional theory (DFT) calcul…
Analysis and Uncertainty Quantification of Thermal Transport Measurements through Bayesian Parameter Estimation
Jeremy Drew, Shravan Godse, Yuxing Liang +3
The thermal transport community is increasingly interested in rigorous uncertainty quantification (UQ) of their measurements. In this work, we argue that Bayesian parameter estimat…
Report on reproducibility in condensed matter physics
A. Akrap, D. Bordelon, S. Chatterjee +20
We present recommendations to improve reproducibility and replicability in condensed matter physics. This area of physics has consistently produced both fundamental insights into t…
Generalization of Graph-Based Active Learning Relaxation Strategies Across Materials
Xiaoxiao Wang, Joseph Musielewicz, Richard Tran +6
Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput e…
Twisto-electrochemical activity volcanoes in Trilayer Graphene
Mohammad Babar, Ziyan Zhu, Rachel Kurchin +2
In this work, we develop a twist-dependent electrochemical activity map, combining a tight-binding electronic structure model with modified Marcus-Hush-Chidsey kinetics in trilayer…
Chemellia: An Ecosystem for Atomistic Scientific Machine Learning
Anant Thazhemadam, Dhairya Gandhi, Venkatasubramanian Viswanathan +1
Chemellia is an open-source framework for atomistic machine learning in the Julia programming language. The framework takes advantage of Julia's high speed as well as the ability t…
Nonequilibrium Electrochemical Phase Maps: Beyond Butler-Volmer Kinetics
Rachel C. Kurchin, Dhairya Gandhi, Venkatasubramanian Viswanathan
Electrochemical kinetics at electrode-electrolyte interfaces are crucial to understand high-rate behavior of energy storage devices. Phase transformation of electrodes is typically…
Score-Based Generative Models for Molecule Generation
Dwaraknath Gnaneshwar, Bharath Ramsundar, Dhairya Gandhi +2
Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows fa…
AutoMat: Accelerated Computational Electrochemical systems Discovery
Emil Annevelink, Rachel Kurchin, Eric Muckley +17
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and…
Marcus-Hush-Chidsey Kinetics at Electrode-Electrolyte Interfaces
Rachel Kurchin, Venkatasubramanian Viswanathan
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer ki…
How much physics is in a current-voltage curve? Inferring defect properties from photovoltaic device measurements
Rachel C. Kurchin, Jeremy R. Poindexter, Ville Vähänissi +3
Defect-assisted recombination processes are critical to understand, as they frequently limit photovoltaic (PV) device performance. However, the physical parameters governing these…
Bayesim: a tool for adaptive grid model fitting with Bayesian inference
Rachel C. Kurchin, Giuseppe Romano, Tonio Buonassisi
Bayesian inference is a widely used and powerful analytical technique in fields such as astronomy and particle physics but has historically been underutilized in some other discipl…
Charge-carrier lifetime measurements in early-stage photovoltaic materials: intuition, uncertainties, and opportunities
Jeremy R. Poindexter, Edward S. Barnard, Rachel C. Kurchin +1
Measurements of charge-carrier lifetime in many early-stage thin-film photovoltaic materials can be arduous due to the prevalence of defects and limited information about material…