Browsing by Author "Salvador Sedano, Pedro"
orcId Salvador Sedano, Pedro​ researcherId Salvador Sedano, Pedro​ scopusId Salvador Sedano, Pedro​ ​

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

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

Effect of basis set superposition error on the electron density of molecular complexes

C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

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

Implementation and application of basis set superposition error-correction schemes to the theoretical modeling of weak intermolecular interactions

Thesis open access ​

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A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Second-order Møller-Plesset perturbation theory without basis set superposition error: II: open-shell systems

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Energy partitioning for "fuzzy" atoms

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Density functional energy decomposition into one- and two-atom contributions

Aromaticity measures from Fuzzy-atom Bond Orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes

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

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

Effective atomic orbitals for fuzzy atoms

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Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine

Thesis open access ​

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The Molecular Basis for Antimicrobial Activity of Pore-Forming Cyclic Peptides

Diez años del programa ICREA

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

Mechanism of action of cyclic antimicrobial peptides

Thesis open access ​

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

Toward a Unique Definition of the Local Spin

Local spins: improved Hilbert-space analysis

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