Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations-Reference-Cited by-同舟云学术

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Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations

Published:2023-06-20 Issue:13 Volume:19 Page:4216-4231
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ramakrishnan Kartick¹^ORCID,Nori Sai Krishna Kishore¹,Lee Seung-Cheol²,Das Gour P.³,Bhattacharjee Satadeep²^ORCID,Motamarri Phani¹^ORCID

Affiliation:

1. Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India

2. Indo Korea Science and Technology Center, Bangalore 560065, India

3. Research Institute for Sustainable Energy (RISE), TCG Center for Research and Education in Science and Technology, Salt Lake, Kolkata 700091, India

Funder

Science and Engineering Research Board

Indian Institute of Science

National Super-computing Mission

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00114

Reference43 articles.

1. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

2. Orbitals: Some Fiction and Some Facts

3. A comparative study of Hamilton and overlap population methods for the analysis of chemical bonding

4. Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems

5. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

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