Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy-Reference-Cited by-同舟云学术

Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy

Published:2020 Issue:20 Volume:44 Page:8545-8553
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Agarwal Sheena¹²³⁴⁵,Mehta Shweta¹²³⁴⁵,Joshi Kavita¹²³⁴⁵^ORCID

Affiliation:

1. Physical and Materials Chemistry Division

2. CSIR-National Chemical Laboratory

3. Pune-411008

4. India

5. Academy of Scientific and Innovative Research (AcSIR)

Abstract

Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials.

Funder

Science and Engineering Research Board

University Grants Commission

Department of Science and Technology, Ministry of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ00633E

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