All Stories

  1. A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    Pedro Salvador Sedano

  2. Characterization and Quantification of Polyradical Character

    Article • Journal of Chemical Theory and Computation, January 2014, American Chemical Society (ACS)

    Pedro Salvador Sedano

  3. Diradical character from the local spin analysis

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Pedro Salvador Sedano

  4. Dependencies of J-Couplings upon Dihedral Angles on Proteins

    Article • January 2014, Elsevier

    Pedro Salvador Sedano

  5. Local Spin Analysis and Chemical Bonding

    Article • Chemistry - A European Journal, September 2013, Wiley

    Pedro Salvador Sedano, Markus Reiher

  6. Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

    Article • Organometallics, August 2013, American Chemical Society (ACS)

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  7. Communication: An approximation to Bader's topological atom

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Pedro Salvador Sedano

  8. The atomic orbitals of the topological atom

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Pedro Salvador Sedano

  9. Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin

    Article • The Journal of Physical Chemistry A, February 2013, American Chemical Society (ACS)

    Pedro Salvador Sedano

  10. Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Pedro Salvador Sedano

  11. Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters

    Article • Theoretical Chemistry Accounts, December 2012, Springer Science + Business Media

    Pedro Salvador Sedano

  12. Toward a Unique Definition of the Local Spin

    Article • Journal of Chemical Theory and Computation, March 2012, American Chemical Society (ACS)

    Pedro Salvador Sedano

  13. Local spins: improved Hilbert-space analysis

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Pedro Salvador Sedano

  14. J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Pedro Salvador Sedano, Joseph Dannenberg

  15. Dissecting the Hindered Rotation of Ethane

    Article • ChemPhysChem, August 2009, Wiley

    Pedro Salvador Sedano

  16. Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases

    Article • Journal of Chemical Theory and Computation, July 2009, American Chemical Society (ACS)

    Pedro Salvador Sedano

  17. Effective atomic orbitals for fuzzy atoms

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    Pedro Salvador Sedano

  18. Excess charge delocalization in organic and biological molecules: some theoretical notions

    Article • Theoretical Chemistry Accounts, March 2009, Springer Science + Business Media

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  19. Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Pedro Salvador Sedano

  20. Structural dependencies of protein backbone 2JNC′ couplings

    Article • Protein Science, April 2008, Wiley

    Pedro Salvador Sedano

  21. One- and two-center physical space partitioning of the energy in the density functional theory

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Pedro Salvador Sedano

  22. The Effect of Aqueous Solvation upon α-Helix Formation for Polyalanines

    Article • The Journal of Physical Chemistry B, June 2007, American Chemical Society (ACS)

    Pedro Salvador Sedano

  23. Direct Calculation of trans-Hydrogen-Bond 13C-15N 3-Bond J-Couplings in Entire Polyalanine α-Helices. A Density Functional Theory Study

    Article • The Journal of Physical Chemistry B, February 2007, American Chemical Society (ACS)

    Pedro Salvador Sedano

  24. Electron sharing indexes at the correlated level. Application to aromaticity calculations

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  25. A general efficient implementation of the BSSE‐free SCF and MP2 methods based on the chemical Hamiltonian approach

    Article • Journal of Computational Chemistry, July 2006, Wiley

    Pedro Salvador Sedano

  26. BSSE‐free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Pedro Salvador Sedano

  27. Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  28. Calculation of trans-Hydrogen-Bond 13C−15N Three-Bond and Other Scalar J-Couplings in Cooperative Peptide Models. A Density Functional Theory Study

    Article • Journal of the American Chemical Society, October 2004, American Chemical Society (ACS)

    Pedro Salvador Sedano

  29. Dependence upon Basis Sets of trans Hydrogen-Bond 13C−15N 3-Bond and Other Scalar J-Couplings in Amide Dimers Used as Peptide Models. A Density Functional Theory Study

    Article • The Journal of Physical Chemistry B, August 2004, American Chemical Society (ACS)

    Pedro Salvador Sedano

  30. Second-order Møller–Plesset perturbation theory without basis set superposition error.  II. Open-shell systems

    Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

    Pedro Salvador Sedano

  31. Energy partitioning for “fuzzy” atoms

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Pedro Salvador Sedano

  32. Overlap populations, bond orders and valences for ‘fuzzy’ atoms

    Article • Chemical Physics Letters, January 2004, Elsevier

    Pedro Salvador Sedano

  33. Polarizability of the nitrate anion and its solvation at the air/water interface

    Article • Physical Chemistry Chemical Physics, January 2003, Royal Society of Chemistry

    Pedro Salvador Sedano

  34. Counterpoise Corrected Ion/Molecule Complexes Using Two or Three Fragments

    Article • The Journal of Physical Chemistry A, June 2002, American Chemical Society (ACS)

    Pedro Salvador Sedano

  35. One- and two-center energy components in the atoms in molecules theory

    Article • The Journal of Chemical Physics, July 2001, American Institute of Physics

    Pedro Salvador Sedano

  36. C–H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Pedro Salvador Sedano

  37. Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes

    Article • The Journal of Chemical Physics, June 1999, American Institute of Physics

    Pedro Salvador Sedano