194 results on '"Smeu, Manuel"'
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2. Beyond Simple Structure-Function Relationships: Interplay Between Cis/Trans Isomerization and Geometrically Constrained Metal/Molecule Coupling Efficiency in Single-Molecule Junctions
3. Electrolyte reactivity, oxygen states, and degradation mechanisms of nickel-rich cathodes
4. Investigating the Role of Structural Water on the Electrochemical Properties of $\alpha$-V$_2$O$_5$ through Density Functional Theory
5. Phenalenyls as tunable excellent molecular conductors and switchable spin filters
6. A computational investigation of electron transport in defected Cu thin films
7. Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance
8. Efficacy of atomic layer deposition of Al2O3 on composite LiNi0.8Mn0.1Co0.1O2 electrode for Li-ion batteries
9. Computational determination of the solvation structure of LiBF4 and LiPF6 salts in battery electrolytes
10. Nitrogenated Holey Graphene (C2N-h2D): An excellent sensor for neurotransmitter amino acids
11. Resonant Raman Scattering Study of Strain and Defects in Chemical Vapor Deposition Grown MoS2 Monolayers
12. 2D Ni0.25Mn0.75O2: A high-performance cathode for multivalent ion batteries
13. Chemical Modulation of Charge Transport Perpendicular to the Molecular Plane.
14. Steric Effects on Single‐Molecule Conductance in Flat‐Lying Phenanthrene.
15. First principles investigation into the interwoven nature of voltage and mechanical properties of the Li[formula omitted]NMC-811 cathode
16. Voltage prediction of vanadium redox flow batteries from first principles*
17. Modulation of Charge Transport through Single Molecules Induced by Solvent-Stabilized Intramolecular Charge Transfer
18. Exploring Calcium Manganese Oxide as a Promising Cathode Material for Calcium-Ion Batteries
19. Conductivity of Si(111) - 7 x 7: the role of a single atomic step
20. TiSe2 cathode for beyond Li-ion batteries
21. Atomistic simulation of the structural and conductance evolution of Au break junctions
22. A computational study of electron transport in dynamic tetrahydrofuran and ethylene carbonate solvents on a Ca metal anode.
23. Ab initio study of structural and electronic properties of copper and nickel tungstate
24. Modified Born method for modeling melting temperature using ab initio molecular dynamics.
25. Effect of a Ti layer on the growth of binder-free carbon nanotubes on Cu foil and their performance as lithium ion battery anodes
26. Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca2+ ions
27. Reaction Mechanism of Na-Ion Deintercalation in Na2CoSiO4
28. Reversible Electrochemical Anionic Redox in Rechargeable Multivalent-Ion Batteries
29. Beyond Simple Structure–Function Relationships: The Interplay of Geometry, Electronic Structure, and Molecule/Electrode Coupling in Single-Molecule Junctions
30. Electron passivation in CaF2 on calcium metal anodes.
31. Electron passivation in CaF2 on calcium metal anodes
32. Ab initio determination of a simultaneous dual-ion charging mechanism for Ni0.25Mn0.75O2 through redox reactions of Ni2+/Ni4+ and O2−/O−
33. Voltage Prediction of Vanadium Redox Flow Batteries from First Principles
34. Investigating the role of structural water on the electrochemical properties of α-V2O5 through density functional theory
35. First principles investigation into the interwoven nature of voltage and mechanical properties of the LixNMC-811 cathode
36. First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals.
37. Atomistic modeling to predict and improve the strength of doped Sn-Cu solder interfaces
38. Investigating the role of structural water on the electrochemical properties of α-V2O5 through density functional theory.
39. Ab initio determination of a simultaneous dual-ion charging mechanism for Ni0.25Mn0.75O2 through redox reactions of Ni2+/Ni4+ and O2−/O−.
40. Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase
41. Ab Initio Investigation of the Elastic Properties of CaxSn1−x Alloys for Use As Battery Anodes
42. Atomistic Modeling to Predict and Improve the Strength of Doped Sn-Cu Solder Interfaces.
43. Batteries Made with Calcium Could be Better for Electric Cars or Storing Renewable Energy
44. Electron Leakage through Extended Defects in Inorganic Solid Electrolyte Interphase -- a Non-Equilibrium Green's Function/Density Functional Theory Study
45. Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups
46. Correlated Energy-Level Alignment Effects Determine Substituent-Tuned Single-Molecule Conductance
47. Electron leakage through heterogeneous LiF on lithium–metal battery anodes
48. Phenalenyls as tunable excellent molecular conductors and switchable spin filters
49. A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode
50. (Invited) Computational Modeling of the Anode-Electrolyte Interface of Ca Ion Batteries
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