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

Ramakrishnan, Kartick; Nori, Sai Krishna Kishore; Lee, Seung-Cheol; Das, Gour P; Bhattacharjee, Satadeep; Motamarri, Phani

Ramakrishnan, Kartick; Nori, Sai Krishna Kishore; Lee, Seung-Cheol; Das, Gour P; Bhattacharjee, Satadeep; Motamarri, Phani.

Afiliação

Ramakrishnan K; Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.
Nori SKK; Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.
Lee SC; Indo Korea Science and Technology Center, Bangalore 560065, India.
Das GP; Research Institute for Sustainable Energy (RISE), TCG Center for Research and Education in Science and Technology, Salt Lake, Kolkata 700091, India.
Bhattacharjee S; Indo Korea Science and Technology Center, Bangalore 560065, India.
Motamarri P; Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.

J Chem Theory Comput ; 19(13): 4216-4231, 2023 Jul 11.

Article em En | MEDLINE | ID: mdl-37339477

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia País de publicação: Estados Unidos

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