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Theoretical and Computational Chemistry

Working Paper

Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts

Husain Adamji, Ilia Kevlishvili, Aditya Nandy, Yuriy Roman-Leshkov, Heather Kulik

Version 1 posted 29 November 2023

325

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Aditya Nandy, Jiazhou Zhu, Jon Paul Janet, Chenru Duan, Rachel Getman, Heather Kulik

Version 1 posted 28 May 2019

844

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,137

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1

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Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

Version 1 posted 21 February 2020

811

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Theoretical and Computational Chemistry

Working Paper

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 02 July 2020

905

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Theoretical and Computational Chemistry

Working Paper

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Aditya Nandy, Heather Kulik

Version 1 posted 05 October 2020

707

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Inorganic Chemistry

Working Paper

Understanding the Diversity of the Metal-Organic Framework Ecosystem

Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather Kulik

Version 1 posted 07 May 2020

1,081

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

1,019

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Catalysis

Working Paper

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Aditya Nandy, Chenru Duan, Conrad Goffinet, Heather Kulik

Version 1 posted 25 February 2022

559

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1

Citations

Catalysis

Working Paper

Understanding the Role of Geometric and Electronic Structure in Bioinspired Catalyst Design: the Case of Formate Dehydrogenase

Mingjie Liu, Azadeh Nazemi, Michael Taylor, Aditya Nandy, Chenru Duan, Adam Steeves, Heather Kulik

Version 1 posted 30 September 2021

447

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25 results in Aditya Nandy in Authors: Aditya Nandy

Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Understanding the Diversity of the Metal-Organic Framework Ecosystem

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

Understanding the Role of Geometric and Electronic Structure in Bioinspired Catalyst Design: the Case of Formate Dehydrogenase

25 results in Authors: Aditya Nandy