Mojtaba Alipour

Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran

[ 1 ] - Accountability of Modern Adiabatic Connection-Based Double-Hybrids Constructed from Cubic and Quadratic Integrand Functions for Dipole Polarizabilities of Water Nanoclusters

In this work, we dissect the performance of two modern Perdew-Burke-Ernzerhof (PBE)-based double-hybrid (DH) density functionals to predict the isotropic and anisotropic polarizabilities of water nanoclusters (H2O)n [n = 2-6]. The considered models include the cubic integrand (CI) and quadratic integrand (QI) functions as well as the spin-opposite-scaled...

[ 2 ] - Does One-third Scheme of PBE0 Functional Dominate Over PBE0 for Electronic Properties of Transition Metal Compounds?

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

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