Expertises
Physics & Astronomy
# Functionals
# Graphene
Engineering & Materials Science
# Density Functional Theory
# Electronic Properties
# Molecules
# Physisorption
Chemistry
# Conductance
# Physisorption
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Publicaties
Recent
Ivie, J. A., Bamberger, N. D., Parida, K. N.
, Shepard, S., Dyer, D., Saraiva-Souza, A., Himmelhuber, R., Mcgrath, D. V., Smeu, M., & Monti, O. L. A. (2021).
Correlated energy-level alignment effects determine substituent-tuned single-molecule conductance.
ACS Applied Materials and Interfaces,
13(3), 4267-4277.
https://doi.org/10.1021/acsami.0c19404
Yasini, P.
, Shepard, S., Albrecht, T., Smeu, M., & Borguet, E. (2020).
Combined Impact of Denticity and Orientation on Molecular-Scale Charge Transport.
Journal of physical chemistry C,
124(17), 9460-9469.
https://doi.org/10.1021/acs.jpcc.9b10566
Shepard, R.
, Shepard, S., & Smeu, M. (2019).
Ab initio investigation into the physisorption of noble gases on graphene.
Surface science,
682, 38-42.
https://doi.org/10.1016/j.susc.2018.10.018
Shepard, S., & Smeu, M. (2019).
First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals.
Journal of chemical physics,
150(15), [154702].
https://doi.org/10.1063/1.5046855
Shepard, S., & Smeu, M. (2018).
Ab initio study of structural and electronic properties of copper and nickel tungstate.
Computational materials science,
143, 301-307.
https://doi.org/10.1016/j.commatsci.2017.11.021
Contactgegevens
Bezoekadres
Universiteit Twente
Drienerlolaan 5
7522 NB Enschede
Postadres
Universiteit Twente
Postbus 217
7500 AE Enschede