B
Bobby G. Sumpter
Researcher at Oak Ridge National Laboratory
Publications - 652
Citations - 28014
Bobby G. Sumpter is an academic researcher from Oak Ridge National Laboratory. The author has contributed to research in topics: Polymer & Graphene. The author has an hindex of 60, co-authored 619 publications receiving 23583 citations. Previous affiliations of Bobby G. Sumpter include University of Florida & Cornell University.
Papers
More filters
Journal ArticleDOI
Electronic, Thermal and Structural Properties of Graphene Oxide Frameworks
TL;DR: In this paper, a theoretical study of the electronic, thermal, and structural properties of a series of graphene oxide frameworks (GOFs) using first-principles calculations based on density functional theory is presented.
Journal ArticleDOI
Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers
TL;DR: In this paper, an analysis of the electronic potential energy surfaces along the normal to the transmission direction, obtained using correlated electronic structure methods, suggests that the aqueous environment is essential to stabilize the proton transmission, as opposed to the hydrogen atom.
Journal ArticleDOI
Efficient computation of potential energy first and second derivatives for molecular dynamics, normal coordinate analysis, and molecular mechanics calculations
TL;DR: In this article, simple formulas for stretch (two-body), bend (three-body) and wag and two types of torsion (four body) internal coordinates and their first and second derivatives are presented.
Journal ArticleDOI
An Integrated Approach for Structural Characterization of Complex Solid State Electrolytes: The Case of Lithium Lanthanum Titanate
Yongqiang Cheng,Zhonghe Bi,Ashfia Huq,Mikhail Feygenson,Craig A. Bridges,Mariappan Parans Paranthaman,Bobby G. Sumpter +6 more
TL;DR: In this article, the atomic-level to nano-scale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries, is revealed.
Journal ArticleDOI
Nitrogen Doping Enables Covalent-Like π-π Bonding between Graphenes.
TL;DR: Through rigorous theoretical calculations, it is demonstrated that the N-doped graphenes (NGPs) with various doping levels can form an unusual two-dimensional π-π bonding in bilayer NGPs bringing the neighboring NGPs to significantly reduced interlayer separations.