University of Twente
Faculty of Science and Technology
Carré building, CR 4033
P.O. Box 217
7500 AE Enschede
I am a postdoctoral researcher in Prof. Claudia Filippi´s research group working within the TREX Project. The TREX Center of Excellence (CoE) aims at developing, promoting, and maintaining open-source high-performance software solutions in the field of quantum chemistry, which are ready to take advantage of upcoming exascale architectures. By utilizing and fostering the use of supercomputers with energy-efficient accelerators (e.g. GPU) by means of state-of-the-art quantum Monte Carlo (QMC) codes we aim to make accurate predictions in silico at the nanoscale, targeting the faithful simulation of a fully consistent quantum mechanical electron problem.
|2015-2020||Ph.D. in Physics, Binghamton University - State University of New York, Vestal, NY USA
Thesis: Modeling conductance variation mechanisms in single molecule junctions
|2007-2011||B.Sc. in Civil Engineering, Temple University, Philadelphia, PA USA
Thesis: Self-consolidating concrete mixtures containing cement kiln dust
- J. A. Ivie, N. D. Bamberger, K. N. Parida, S. Shepard, D. Dyer, A. Saraiva-Souza, R. Himmelhuber, D.V. McGrath, M. Smeu, and O. L. A. Monti
Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance
ACS Appl. Mater. Interfaces 13, 4267 (2021).
- P. Yasini, S. Shepard, T. Albrecht, M. Smeu, and E. Borguet
Combined Impact of Denticity and Orientation on Molecular-Scale Charge Transport
J. Chem. Phys. C 124, 9460 (2020).
- S. Shepard and M. Smeu
First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals
J. Chem. Phys. 150, 154702 (2019).