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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

264

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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

369

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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

587

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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

587

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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

160

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Catalysis

Working Paper

Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials

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

Version 1 posted 15 November 2023

268

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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

501

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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

74

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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

Circumventing Scaling Relations in Oxygen Electrochemistry using Metal-Organic Frameworks

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

Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials

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

Towards an Ab-initio Description of Adsorbate Surface Dynamics

8 results in Authors: Ambarish Kulkarni