257 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. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
5. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
6. Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals
7. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
8. Conformational Analysis of 1,3-Difluorinated Alkanes.
9. An Electronic Structure Investigation of PEDOT with AlCl 4 − Anions—A Promising Redox Combination for Energy Storage Applications.
10. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
11. Advanced Potential Energy Surfaces for Molecular Simulation
12. 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
13. What Is the Price of Open-Source Software?
14. CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains
15. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy.
16. Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis.
17. Electrochemistry from first-principles in the grand canonical ensemble.
18. A benchmark for materials simulation
19. Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells
20. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant.
21. Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
22. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces.
23. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
24. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures.
25. Atomistic simulations on the carbidisation processes in Pd nanoparticles.
26. Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels.
27. Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports.
28. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
29. Surface reconstruction amendment to the intrinsic sampling method.
30. Including Dispersion Interactions in the ONETEP Program for Linear-Scaling Density Functional Theory Calculations
31. PHYSICS: A benchmark for materials simulation
32. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method.
33. Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
34. Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width.
35. 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]
36. A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
37. Li nucleation on the graphite anode under potential control in Li-ion batteries.
38. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models.
39. Energy decomposition analysis method for metallic systems.
40. Materials and Molecular Modeling at the Exascale.
41. Hydration of UO2(super 2+) and PuO2(super 2+)
42. Evaluation of Methods for Viscosity Simulations of Lubricants at Different Temperatures and Pressures: A Case Study on PAO-2.
43. A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species
44. 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.
45. Mechanism of Li nucleation at graphite anodes and mitigation strategies.
46. 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]
47. Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids
48. ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.
49. Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional.
50. Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations.
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