List of works - Pedro Salvador

A fuzzy-atom analysis of electron delocalization on hydrogen bonds

scientific article published on 04 February 2014

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

scientific article published on October 2006

Accurate <sup>57</sup>Fe Mössbauer Parameters from General Gaussian Basis Sets

scientific article published on 22 November 2021

An Objective Alternative to IUPAC's Approach To Assign Oxidation States

scientific article published on 25 June 2018

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

scientific article published on 01 April 2006

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

scientific article

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

scientific article published on February 22, 2013

Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study

scientific article published on 01 November 2004

Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

scientific article published on 06 January 2020

Characterization and Quantification of Polyradical Character

scientific article published on 01 February 2014

Communication: An approximation to Bader's topological atom ⬇️

scientific article published on August 21, 2013

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

scientific article published on 01 November 2005

Diradical character from the local spin analysis

scientific article published in May 2014

Direct calculation of trans-hydrogen-bond 13C-15N 3-bond J-couplings in entire polyalanine alpha-helices. A density functional theory study

scientific article published on 13 February 2007

Dissecting the hindered rotation of ethane

scientific article published on 01 August 2009

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

scientific article published on 01 January 2007

Energy partitioning for "fuzzy" atoms

scientific article published on 01 March 2004

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods

scientific article published on 08 October 2020

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

scientific article published on 01 September 2009

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

scientific article published on 6 September 2011

Local spin analysis and chemical bonding

scientific article published on 17 September 2013

Local spins: improved Hilbert-space analysis

scientific article published on 10 October 2012

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

scientific article published on 01 January 2007

Origin-Independent Decomposition of the Static Polarizability

scientific article published on 15 January 2021

Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index

scientific article published on 20 December 2021

Oxidation States from Wave Function Analysis

scientific article published on 01 April 2015

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

scientific article published on 27 August 2010

Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses

scientific article published on 11 February 2016

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

scientific article published on 01 April 2004

Separation of dynamic and nondynamic correlation. ⬇️

scientific article published on 15 August 2016

The atomic orbitals of the topological atom

scientific article published on 01 June 2013

The effect of aqueous solvation upon alpha-helix formation for polyalanines

scientific article published on 07 June 2007

The hardness kernel as the basis for global and local reactivity indices

scientific article published on 01 May 2008

Toward a Unique Definition of the Local Spin

scientific article published on 16 March 2012

Two new constraints for the cumulant matrix

scientific article published on 01 December 2014

List of works by Pedro Salvador