The UK Car-Parrinello HEC Consortium
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
People |
ORCID iD |
Chris-Kriton Skylaris (Principal Investigator) |
Publications
Anwar N
(2023)
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2
in Computational Materials Science
Costley-Wood L
(2023)
Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
in ChemCatChem
Gibbon C
(2023)
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels
in Physical Chemistry Chemical Physics
Holland J
(2023)
A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12.
in The journal of physical chemistry letters
Kordatos A
(2023)
Atomistic simulations on the carbidisation processes in Pd nanoparticles
in RSC Advances
Mathas D
(2023)
Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite - PAO-2 lubricant
in RSC Advances
Morado J
(2023)
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
in Journal of chemical information and modeling
Sarpa D
(2023)
Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures.
in The journal of physical chemistry. B
Witt W
(2023)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
in The Journal of Chemical Physics