16 results on '"Skylaris, Chris-Kriton"'
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2. Corrigendum to “Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing” [Comput. Struct. Biotechnol. J. 19 (2021) 6417–6430]
3. Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing
4. Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
5. Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
6. Corrigendum to “Total-energy calculations on a real space grid with localised functions and a plane-wave basis” [Comput. Phys. Comm. 147/3 (2002) 788–802]
7. A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
8. Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
9. Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code
10. Application of Large-Scale First Principles Quantum Mechanical Calculations With the ONETEP Program To Biophysical Problems
11. Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids
12. Total-energy calculations on a real space grid with localized functions and a plane-wave basis
13. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
14. A theoretical study of plutonium diketone complexes for solvent extraction
15. An efficient method for calculating effective core potential integrals which involve projection operators
16. A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations
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