38 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. The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
7. Competition for water between protein (from Haloferax mediterranei) and cations Na+K+ and Na+K+: a quantum approach to problem
8. On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers: an experimental and computational approach.
9. The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy
10. On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms
11. Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation.
12. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach.
13. Automatic numerical integration techniques for polyatomic molecules.
14. Electron correlation in the Coulomb hole model. Comparison of methods.
15. Covalent-ionic nature of the potential energy surface of the Li-CO2 complex
16. Theoretical study of the ethane ionization spectra within the correlation hole model
17. Relative stability of the2 A 1g and2 E g states of the C2H6+ ion
18. Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons.
19. Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem.
20. Intra- and Intermolecular Dispersion Interactions in [ n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
21. Learning to Play in a Stylized (Chinos) Game: Some Preliminary Results.
22. Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions.
23. Theoretical insights on electron donor–acceptor interactions involving carbon dioxide.
24. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT.
25. Strategic Behavior and Information Transmission in a Stylized (So-called Chinos) Guessing Game.
26. Differences between ab initio and density functional electron densities.
27. Relative stability of the A and E states of the CH ion.
28. A density functional for the correlation energy, deduced in the framework of the correlation factor approach.
29. Estimation of minima in 1 A1 states of the ozone molecule.
30. Dynamical analysis of correlated wavefunctions.
31. New approach to the design of density functionals.
32. Transport and Optical Gaps in Amorphous Organic Molecular Materials.
33. Results of the correlation energy functionals versus the wavefunction type
34. A simple, reliable and efficient scheme for automatic numerical integration
35. A simple, efficient and more reliable scheme for automatic numerical integration
36. On the application of the Kohn–Sham theory to the calculation of potential energy curves
37. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods.
38. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
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