56 results on '"Parker, Stephen C."'
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2. Comparative Study of Oxygen Diffusion in Polyethylene Terephthalate and Polyethylene Furanoate Using Molecular Modeling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems
3. Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study
4. Partially Anion-Ordered Cerium Niobium Oxynitride Perovskite Phase with a Small Band Gap
5. Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide
6. The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate
7. Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors
8. Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles
9. Bacteriophage M13 Aggregation on a Microhole Poly(ethylene terephthalate) Substrate Produces an Anionic Current Rectifier: Sensitivity toward Anionic versus Cationic Guests
10. Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1–xSex)m Solid Solutions for Energy Applications
11. Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO2+x
12. Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity
13. Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte
14. Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling
15. Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence
16. Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces
17. Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study
18. Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study
19. Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study
20. Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides
21. Interfacial Electron-Shuttling Processes across KolliphorEL Monolayer Grafted Electrodes
22. Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability
23. Toward Modeling Clay Mineral Nanoparticles: The Edge Surfaces of Pyrophyllite and Their Interaction with Water
24. The Shape of TiO2-B Nanoparticles
25. Rutile (β-)MnO2 Surfaces and Vacancy Formation for High Electrochemical and Catalytic Performance
26. Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay–Water Interfaces
27. Morphology and Surface Analysis of Pure and Doped Cuboidal Ceria Nanoparticles
28. Simulation of the Adsorption and Transport of CO2 on Faujasite Surfaces
29. Modeling the Interaction of Nanoparticles with Mineral Surfaces: Adsorbed C60 on Pyrophyllite
30. Atomistic Simulation of Surface Selectivity on Carbonate Formation at Calcium and Magnesium Oxide Surfaces
31. Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO2
32. Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria
33. Cationic Surface Reconstructions on Cerium Oxide Nanocrystals: An Aberration-Corrected HRTEM Study
34. A Map of Minor Groove Shape and Electrostatic Potential from Hydroxyl Radical Cleavage Patterns of DNA
35. Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections
36. Sorptive Characteristics of Organomontmorillonite toward Organic Compounds: A Combined LFERs and Molecular Dynamics Simulation Study
37. The Structure and Dynamics of Hydrated and Hydroxylated Magnesium Oxide Nanoparticles
38. Lithium Coordination Sites in LixTiO2(B): A Structural and Computational Study
39. Structure of Zeolite A (LTA) Surfaces and the Zeolite A/Water Interface
40. Energy Minimization of Single-Walled Titanium Oxide Nanotubes
41. Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study
42. Atomistic Simulation of the Surface Carbonation of Calcium and Magnesium Oxide Surfaces
43. Free Energy Change of Aggregation of Nanoparticles
44. Atomistic Modeling of Multilayered Ceria Nanotubes
45. Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface
46. Surface Structure of (101̄0) and (112̄0) Surfaces of ZnO with Density Functional Theory and Atomistic Simulation
47. Reduction of NO2 on Ceria Surfaces
48. Ab Initio Surface Phase Diagram of the {101̄4} Calcite Surface
49. Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface
50. Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces
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