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

Autor: 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.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Jul 11; Vol. 19 (13), pp. 4216-4231. Date of Electronic Publication: 2023 Jun 20.