181 results on '"San-Fabián, Emilio"'
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2. Sulfur-substituted perylenediimides: Easy tunability of the electronic character
3. Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons.
4. Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties
5. Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study
6. Cálculo Computacional de Estructuras Moleculares (junio 2023)
7. Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states
8. Cálculo Computacional de Estructuras Moleculares (enero 2023)
9. The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
10. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT
11. On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approach
12. Competition for water between protein (from Haloferax mediterranei) and cations Na+K+ and Na+K+: a quantum approach to problem
13. Probability distribution for heat exchange in plastic deformation
14. Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study
15. The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy
16. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
17. Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
18. On the Mechanism of Electrochemical Functionalization of Carbon Nanotubes with Different Structures with Aminophenylphosphonic Acid Isomers. An Experimental and Computational Approach
19. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
20. Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
21. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach
22. Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
23. Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties
24. Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level
25. Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi level
26. On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms
27. Transport and Optical Gaps in Amorphous Organic Molecular Materials
28. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach
29. Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads
30. Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads
31. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
32. The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
33. Are electron affinity and Ionization potential intrinsic parameters to predict the electron or hole acceptor character of amorphous molecular materials?
34. Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem
35. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
36. Automatic numerical integration techniques for polyatomic molecules.
37. Electron correlation in the Coulomb hole model. Comparison of methods.
38. Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic Nanorings
39. Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem
40. One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygen
41. Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons
42. Competition for water between protein (from Haloferax mediterranei) and cations $$\hbox {Na}^+$$ Na + and $$\hbox {K}^+$$ K + : a quantum approach to problem
43. Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
44. Covalent-ionic nature of the potential energy surface of the Li-CO2 complex
45. Theoretical study of the ethane ionization spectra within the correlation hole model
46. Relative stability of the2 A 1g and2 E g states of the C2H6+ ion
47. Trabajo de coordinación para la implementación del cuarto curso del Grado en Química
48. Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
49. Role of potassium orbitals in the metallic behavior of K3picene
50. Theoretical insights on electron donor-acceptor interactions involving carbon dioxide
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