6 citations · 7 across the 4 of their papers we have counts for
4 papers
A systematic study of single molecule metallocenes with 4d and 3d transition metal atoms
Daniela Herrera-Molina, Kushantha P. K. Withanage, Jesus N. Pedroza-Montero +3
The realization of spin-based devices remains one of the central goals of spintronics research. Single-molecule magnets (SMMs) constitute an important class of nanoscale magnetic s…
Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
Kushantha P. K. Withanage, Jesús Pedroza-Montero, M. F. Islam +2
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calcul…
Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
M. F. Islam, Kushantha P. K. Withanage, C. M. Canali +1
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum informati…
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
K. A. Jackson, J. E. Peralta, R. P. Joshi +4
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the pr…