12 citations · 17 across the 7 of their papers we have counts for
7 papers
Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics
Ljiljana Stojanović, Samuel J. Magorrian, Lara Kabalan +3
Predicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally a…
Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics
Samuel J. Magorrian, Ljiljana Stojanović, Lara Kabalan +4
Ultra-high temperature ceramics (UHTCs) represent a class of crystalline materials for extreme environments. They can withstand extremely high temperatures but are mechanically dif…
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic +2
A significant challenge in computational chemistry is developing approximations that accelerate \emph{ab initio} methods while preserving accuracy. Machine learning interatomic pot…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Molecular Dynamics of Spin Crossover: the (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
A. Marbeuf, P. Négrier, S. F. Matar +3
The spin crossover properties and the domains of existence of the different phases for the [Fe(PM-BIA)2(NCS)2] complex are obtained from combining DFT and classical molecular dynam…
Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)] (M = V, Ni) complexes
L. Kabalan, S. F. Matar, C. Desplanches +2
A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)] (M = V, Ni). From molecular calculations, the exchange parameters J ar…