8th Users' Conference of IT4Innovations

Session

Users' Talks II

4 Nov 2024, 14:00

atrium (IT4Innovations)

239. Engineering Defect Clustering in Diamond-based Materials for Technological Applications via Quantum-mechanical Descriptors

Matúš Kaintz (Czech Technical University in Prague)

04/11/2024, 14:00

Users' talks

User's talk

Dopant-dopant and dopant-vacancy complexes in diamond can be utilised in quantum computers, single-photon emitters, high-precision magnetic field sensing and nanophotonic devices. While some dopant-vacancy (e.g. N-V centre) complexes are well-studied, research on other dopant/vacancy clusters is focused mainly on defect detection, with minimal investigation into their electronic features or...

207. Efficient and accurate in silico polymorph ranking for molecular pharmaceuticals

Ctirad Cervinka

04/11/2024, 14:20

Users' talks

User's talk

Accuracy and sophistication of in silico models of structure, internal dynamics and cohesion of molecular materials at finite-temperatures has evolved over time. It has become possible to perform ab initio predictions of polymorphism of crystals of small molecules with a qualitative accuracy. Obviously, it is essential to properly capture all the non-covalent interactions within the lattice of...

243. The Impact of Atomic Polarizability on the Thermodynamic and Structural Properties of Ionic Liquids

Martin Klajmon (University of Chemistry and Technology Prague)

04/11/2024, 14:40

Users' talks

User's talk

Molecular dynamics (MD) simulations at all-atom resolution provide valuable insights into the relationship between atomic-scale structures and the macroscopic properties of materials. In this study, we performed MD simulations on a broad set of aprotic ionic liquids (ILs) to assess whether incorporating atomic polarizability into the force field enhances the accuracy and reliability of...