34 results on '"San-Fabián, Emilio"'
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2. Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT
3. On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approach
4. Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study
5. On the Mechanism of Electrochemical Functionalization of Carbon Nanotubes with Different Structures with Aminophenylphosphonic Acid Isomers. An Experimental and Computational Approach
6. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
7. Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
8. Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical properties
9. Transport and Optical Gaps in Amorphous Organic Molecular Materials
10. Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach
11. Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leads
12. The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
13. Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
14. Herringbone Pattern and CH-π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic Hydrocarbons
15. Competition for water between protein (from Haloferax mediterranei) and cations $$\hbox {Na}^+$$ Na + and $$\hbox {K}^+$$ K + : a quantum approach to problem
16. Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?
17. Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions
18. Theoretical insights on electron donor–acceptor interactions involving carbon dioxide
19. STRATEGIC BEHAVIOR AND INFORMATION TRANSMISSION IN A STYLIZED (SO-CALLED CHINOS) GUESSING GAME
20. New approach to the design of density functionals
21. Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange
22. Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals
23. On the application of the Kohn–Sham theory to the calculation of potential energy curves
24. Automatic numerical integration techniques for polyatomic molecules
25. A simple, efficient and more reliable scheme for automatic numerical integration
26. A simple, reliable and efficient scheme for automatic numerical integration
27. Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals
28. Results of the correlation energy functionals versus the wavefunction type
29. Density-functional formalism and the two-body problem
30. A density functional for the correlation energy, deduced in the framework of the correlation factor approach
31. Density functionals and chemical bond, diatomic molecules
32. Dynamical analysis of correlated wavefunctions
33. Estimation of minima in 1A1 states of the ozone molecule
34. On the structure and stability of the linear complex between Li and CO2
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