26 results on '"Skylaris, Chris-Kriton"'
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2. Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels
3. Atomistic simulations on the carbidisation processes in Pd nanoparticles
4. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant
5. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method
6. Energy decomposition analysis method for metallic systems
7. Li nucleation on the graphite anode under potential control in Li-ion batteries
8. Ab initio study of lithium intercalation into a graphite nanoparticle
9. Mechanism of Li nucleation at graphite anodes and mitigation strategies
10. Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions
11. Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations
12. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
13. Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
14. Meta-analysis: the molecular organization of non-fullerene acceptors
15. New density-functional approximations and beyond: general discussion
16. Challenges for large scale simulation: general discussion
17. Lithium intercalation edge effects and doping implications for graphite anodes
18. Application of new nanoparticle structures as catalysts: general discussion
19. Theory as a driving force to understand reactions on nanoparticles: general discussion
20. Control of catalytic nanoparticle synthesis: general discussion
21. Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates
22. Field-effect sensors – from pH sensing to biosensing: sensitivity enhancement using streptavidin–biotin as a model system
23. Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
24. Spectroscopic chemical insights leading to the design of versatile sustainable composites for enhanced marine application
25. A density functional study of thorium tetrahalides
26. Rhodium(I) complexes containing the enolate of N-acetyl-3-butanoyltetramic acid (Habta) and the crystal structure of [Rh(abta){P(OPh)3}2]
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