The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C-H Activation Catalysts

by Vennelakanti, Vyshnavi, Nandy, Aditya, Kulik, Heather J.
Published 2022

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

by Nandy, Aditya, Duan, Chenru, Goffinet, Conrad, Kulik, Heather J.
Published 2022

Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts

by Jia, Haojun, Nandy, Aditya, Liu, Mingjie, Kulik, Heather J.
Published 2022

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

by Duan, Chenru, Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Kulik, Heather Janine
Published 2020

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

by Nandy, Aditya, Duan, Chenru, Janet, Jon Paul, Gugler, Stefan O, Kulik, Heather Janine
Published 2019

MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks

by Nandy, Aditya, Terrones, Gianmarco, Arunachalam, Naveen, Duan, Chenru, Kastner, David W, Kulik, Heather J
Published 2022

MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks

by Nandy, Aditya, Terrones, Gianmarco, Arunachalam, Naveen, Duan, Chenru, Kastner, David W, Kulik, Heather J
Published 2022

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

by Nandy, Aditya, Zhu, Jiazhou, Janet, Jon Paul, Duan, Chenru, Getman, Rachel B., Kulik, Heather Janine
Published 2019

DesDesigning in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

by Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Duan, Chenru, Yang, Tzuhsiung, Lin, Sean, Kulik, Heather Janine
Published 2021

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

by Taylor, Michael D., Yang, Tzuhsiung, Lin, Sean, Nandy, Aditya, Janet, Jon Paul, Duan, Chenru, Kulik, Heather Janine
Published 2020