Stuart Shepard

Stuart Shepard
University of Twente | UT · Faculty of Science and Technology (TNW)

Doctor of Philosophy

About

8
Publications
352
Reads
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39
Citations
Citations since 2017
8 Research Items
39 Citations
201720182019202020212022202302468101214
201720182019202020212022202302468101214
201720182019202020212022202302468101214
201720182019202020212022202302468101214
Additional affiliations
June 2021 - June 2021
University of Twente
Position
  • PostDoc Position
Education
September 2015 - May 2021
Binghamton University
Field of study
  • Physics
September 2007 - May 2011
Temple University
Field of study
  • Civil Engineering

Publications

Publications (8)
Article
Full-text available
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high-level coupled-cluster calculations to model accurately. Our fixed-node...
Preprint
Full-text available
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high level coupled-cluster calculations to model accurately. Our fixed-node...
Article
The rational design of single-molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here, we explore the relationship between chemical substituents and the conductance of metal-single-molecule-metal junctions, using functionalized oligophenylenevinylenes as a model system. Using a combinati...
Preprint
Full-text available
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of metal-single molecule-metal junctions, using functionalized oligophenylenevinylenes as a model system. Using a combinatio...
Article
Integrating graphene into electronic devices requires support by a substrate and contact with metal electrodes. Ab initio calculations at the level of density functional theory are performed on graphene-fcc-metal(111) [Gr/M(111)] (M = Ni, Cu, Au) systems. The strongly constrained and appropriately normed (SCAN) and SCAN with the revised Vydrov-van...
Article
The process of physisorption on graphene is of recent interest due to its vast applications, such as an atomic sensor, in electronics and energy storage. Density functional theory (DFT) was used to determine the adsorption energies and distances of X-graphene (X = He, Ne, Ar, Kr, Xe, Rn) systems. The accuracy of DFT relies heavily on the choice of...
Article
Calculating accurate band gaps of semiconducting and insulating materials is one of the major challenges currently facing density functional theory (DFT) calculations. The atomic and electronic structure of antiferromagnetic NiWO4 and CuWO4 is studied in the plane wave based program VASP using pure, as well as hybrid forms of the exchange-correlati...

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