168 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of North Carolina at CharlotteUS3 papers
- Stanford UniversityUS2 papers
- University of DelawareUS2 papers
- University of MichiganUS2 papers
- University of OxfordGB2 papers
- ASV (United States)US1 paper
- Australian National UniversityAU1 paper
- Central Maine Community CollegeUS1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- CMCC Foundation - Euro-Mediterranean Center on Climate ChangeIT1 paper
- Economic Policy InstituteUS1 paper
- Electric Power Research InstituteUS1 paper
4 papers · 1 filter
Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models
Isaac Onyango, Qiang Zhu
We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regressio…
BO-graphane and BO-diamane
Babu Ram, Rohit Anand, Arun S. Nissimagoudar +2
The adsorption of boron and oxygen atoms onto mono- and multi-layer graphene leads to the formation of a buckled graphene layer (BO-graphane) and a 2D diamond-like structure (BO-di…
AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment
Osman Goni Ridwan, Sylvain Pitié, Monish Soundar Raj +4
In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization met…
GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations
Isaac Onyango, Byungkyun Kang, Qiang Zhu
We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate exp…