154 results on '"Skylaris, Chris-Kriton"'
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2. Tuning the work function of graphite nanoparticles via edge termination
3. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12
4. Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
5. Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2
6. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12
7. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
8. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures
9. Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels
10. Atomistic simulations on the carbidisation processes in Pd nanoparticles
11. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant
12. DFT modeling of metallic nanoparticles
13. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models
14. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method
15. Energy decomposition analysis method for metallic systems
16. Li nucleation on the graphite anode under potential control in Li-ion batteries
17. Ab initio study of lithium intercalation into a graphite nanoparticle
18. Materials and Molecular Modelling at the Exascale
19. 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]
20. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
21. Pushing the boundaries of lithium battery research with atomistic modelling on different scales
22. Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing
23. Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2
24. Generation of Quantum Configurational Ensembles Using Approximate Potentials
25. Electrochemistry from first-principles in the grand canonical ensemble
26. Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
27. Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
28. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
29. Mechanism of Li nucleation at graphite anodes and mitigation strategies
30. Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions
31. Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations
32. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
33. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
34. Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces
35. Electronic Structure Calculations in Electrolyte Solutions: Methods for Neutralization of Extended Charged Interfaces
36. 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]
37. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
38. Corrigendum: Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code (2008 J. Phys.: Condens. Matter 20 064209)
39. Corrigendum: Using ONETEP for accurate and efficient O(N) density functional calculations (2005 J. Phys.: Condens. Matter 17 5757)
40. The ONETEP linear-scaling density functional theory program
41. Implementation of linear‐scaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243 , 973–988)
42. A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
43. ONETEP: linear‐scaling density‐functional theory with local orbitals and plane waves (Phys. Status Solidi B 2006, 243 , 2489–2499)
44. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
45. Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]
46. Corrigendum: Density kernel optimization in the ONETEP code (2008 J. Phys.: Condens. Matter 20 294207)
47. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study
48. Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
49. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
50. The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
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