490 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. Conformational Analysis of 1,3-Difluorinated Alkanes.
4. An Electronic Structure Investigation of PEDOT with AlCl 4 − Anions—A Promising Redox Combination for Energy Storage Applications.
5. Tuning the work function of graphite nanoparticles via edge termination
6. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12
7. Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
8. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
9. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
10. Use of the rVV10 Nonlocal Correlation Functional in the B97M‑V Density Functional: Defining B97M-rV and Related Functionals
11. Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package
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. Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
16. A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12
17. What Is the Price of Open-Source Software?
18. Minimal parameter implicit solvent model for ab initio electronic structure calculations
19. Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
20. CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains
21. Using ONETEP for accurate and efficient O(N) density functional calculations
22. Comparison of variational real-space representations of the kinetic energy operator
23. Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids
24. Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy.
25. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins
26. Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures
27. Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant.
28. The computational modelling of heavy atom chemistry
29. Electrochemistry from first-principles in the grand canonical ensemble.
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. A benchmark for materials simulation
33. Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells
34. Acid-base dissociation mechanisms and energetics at the silica–water interface: An activationless process
35. DFT modeling of metallic nanoparticles
36. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces.
37. Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports.
38. Materials and Molecular Modelling at the Exascale
39. BRD4: quantum mechanical protein–ligand binding free energies using the full-protein DFT-based QM-PBSA method.
40. Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models
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. Pushing the boundaries of lithium battery research with atomistic modelling on different scales
47. Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing
48. AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations
49. AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation
50. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
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