3 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…
On the forbidden graphene's ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes
Jesús N. Pedroza-Montero, Ignacio L. Garzón, Huziel E. Sauceda
The study of nanostructures' vibrational properties is at the core of nanoscience research, they are known to represent a fingerprint of the system as well as to hint the underlyin…