491 results on '"Skylaris, Chris-Kriton"'
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2. An Electronic Structure Investigation of PEDOT with AlCl4− Anions—A Promising Redox Combination for Energy Storage Applications
3. Tuning the work function of graphite nanoparticles via edge termination
4. Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
5. Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing
6. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
7. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
8. Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals
9. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
10. Conformational Analysis of 1,3-Difluorinated Alkanes.
11. An Electronic Structure Investigation of PEDOT with AlCl 4 − Anions—A Promising Redox Combination for Energy Storage Applications.
12. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
13. Advanced Potential Energy Surfaces for Molecular Simulation
14. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation
15. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12
16. Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
17. What Is the Price of Open-Source Software?
18. Minimal parameter implicit solvent model for ab initio electronic structure calculations
19. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12
20. Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
21. CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains
22. Using ONETEP for accurate and efficient O(N) density functional calculations
23. Comparison of variational real-space representations of the kinetic energy operator
24. Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
25. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
26. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy.
27. The computational modelling of heavy atom chemistry
28. Electrochemistry from first-principles in the grand canonical ensemble.
29. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures
30. Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels
31. Atomistic simulations on the carbidisation processes in Pd nanoparticles
32. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant
33. A benchmark for materials simulation
34. Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells
35. DFT modeling of metallic nanoparticles
36. Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
37. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces.
38. Materials and Molecular Modelling at the Exascale
39. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models
40. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method
41. Energy decomposition analysis method for metallic systems
42. Li nucleation on the graphite anode under potential control in Li-ion batteries
43. Ab initio study of lithium intercalation into a graphite nanoparticle
44. Materials and Molecular Modelling at the Exascale
45. 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]
46. Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports.
47. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
48. Surface reconstruction amendment to the intrinsic sampling method.
49. Including Dispersion Interactions in the ONETEP Program for Linear-Scaling Density Functional Theory Calculations
50. Pushing the boundaries of lithium battery research with atomistic modelling on different scales
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