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Materials Science

Working Paper

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

Tyler Sours, Ambarish Kulkarni

Version 2 posted 23 December 2022

298

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Catalysis

Review

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

Rachita Rana, FERNANDO D. VILA, Ambarish Kulkarni, Simon R. Bare

Version 1 posted 14 September 2022

390

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Catalysis

Working Paper

Towards an Ab-initio Description of Adsorbate Surface Dynamics

Saurabh Sivakumar, Ambarish Kulkarni

Version 1 posted 08 April 2024

212

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Catalysis

Working Paper

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Siddharth Sonti, Chenghan Sun, Zekun Chen, Robert Kowalski, Joseph Kowalski, Davide Donadio, Surl-Hee Ahn, Ambarish Kulkarni

Version 2 posted 27 June 2024

606

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Catalysis

Working Paper

Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks

Tyler Sours, Anjli Patel, Jens Kehlet Nørskov, Samira Siahrostami, Ambarish Kulkarni

Version 1 posted 25 September 2020

606

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Catalysis

Working Paper

Screening Cu-Zeolites for Methane Activation using Curriculum-based Training

Jiawei Guo, Tyler Sours, Sam Holton, Chenghan Sun, Ambarish Kulkarni

Version 3 posted 09 October 2023

577

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Catalysis

Working Paper

A Theory-guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition Metal Catalysts

Yizhen Chen, Rachita Rana, Tyler Sours, FERNANDO D. VILA, Shaohong Cao, Thomas Blum, Jiyun Hong, Adam Hoffman, Chia-Yu Fang, Zhennan Huang, Chunyan Shang, Chuanhao Wang, Jie Zeng, Miaofang Chi, Coleman Kronawitter, Simon Bare, Bruce Gates, Ambarish Kulkarni

Version 1 posted 22 September 2021

632

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Theoretical and Computational Chemistry

Working Paper

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

Chenghan Sun, Rajat Goel, Ambarish Kulkarni

Version 1 posted 20 November 2023

246

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8 results in Ambarish Kulkarni in Authors: Ambarish Kulkarni

Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

Towards an Ab-initio Description of Adsorbate Surface Dynamics

The Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks

Screening Cu-Zeolites for Methane Activation using Curriculum-based Training

A Theory-guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition Metal Catalysts

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

8 results in Authors: Ambarish Kulkarni