142 results on '"Skylaris, Chris-Kriton"'
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2. Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
3. Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing
4. Conformational Analysis of 1,3-Difluorinated Alkanes.
5. An Electronic Structure Investigation of PEDOT with AlCl 4 − Anions—A Promising Redox Combination for Energy Storage Applications.
6. CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains
7. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy.
8. Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis.
9. Electrochemistry from first-principles in the grand canonical ensemble.
10. A benchmark for materials simulation
11. Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells
12. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant.
13. Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
14. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces.
15. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
16. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures.
17. Atomistic simulations on the carbidisation processes in Pd nanoparticles.
18. Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels.
19. Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports.
20. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
21. Surface reconstruction amendment to the intrinsic sampling method.
22. Including Dispersion Interactions in the ONETEP Program for Linear-Scaling Density Functional Theory Calculations
23. PHYSICS: A benchmark for materials simulation
24. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method.
25. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width.
26. Li nucleation on the graphite anode under potential control in Li-ion batteries.
27. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.
28. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models.
29. Energy decomposition analysis method for metallic systems.
30. Materials and Molecular Modeling at the Exascale.
31. Hydration of UO2(super 2+) and PuO2(super 2+)
32. Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2.
33. A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species
34. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
35. 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.
36. Mechanism of Li nucleation at graphite anodes and mitigation strategies.
37. Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids
38. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.
39. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional.
40. Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations.
41. Total-energy calculations on a real space grid with localized functions and a plane-wave basis
42. Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions.
43. Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
44. Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling.
45. A variational method for density functional theory calculations on metallic systems with thousands of atoms.
46. A theoretical study of plutonium diketone complexes for solvent extraction
47. Lithium intercalation edge effects and doping implications for graphite anodes.
48. Meta-analysis: the molecular organization of non-fullerene acceptors.
49. Mechanism of Os-Catalyzed Oxidative Cyclization of 1,5-Dienes.
50. How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
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