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Results: 88

Eloy Ramos-Cordoba, Pedro Salvador
Characterization and Quantification of Polyradical Character
J. Chem. Theory Comput., 2014, 10, 634-641
DOI: 10.1021/ct401009p

Laia Guillaumes, Pedro Salvador, Sílvia Simon
A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds
J. Phys. Chem. A, 2014, 118, 1142-1149
DOI: 10.1021/jp4119869

Eloy Ramos-Cordoba, Pedro Salvador
Diradical character from the local spin analysis
Phys. Chem. Chem. Phys., 2014, 16, 9565-9571
DOI: 10.1039/C4CP00939H

Eloy Ramos-Cordoba, Pedro Salvador, Markus Reiher
Local Spin Analysis and Chemical Bonding
Chem-Eur J., 2013, 19, 15267-15275
DOI: 10.1002/chem.201300945

Eloy Ramos-Cordoba, Pedro Salvador, István Mayer
The atomic orbitals of the topological atom
J. Chem. Phys., 2013, 138, 214107
DOI: 10.1063/1.4807775

Robert Ponec, Eloy Ramos-Cordoba, Pedro Salvador
Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
J. Phys. Chem. A, 2013, 117, 1975-1982
DOI: 10.1021/jp309295r

Majid El-Hamdi, Ouissam El Bakouri El Farri, Pedro Salvador, BenAli Abdelouahid, MohamedSoussi El Begrani, Jordi Poater, Miquel Solà
Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4 H4 )(PH3 )2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)
Organometallics, 2013, 32, 4892-4903
DOI: 10.1021/om400629w

Eduard Matito, Pedro Salvador, Jacek Styszyński
Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects
Phys. Chem. Chem. Phys., 2013, 15, 20080-20090
DOI: 10.1039/c3cp51798e

Pedro Salvador, Eloy Ramos-Cordoba
Communication: An approximation to Bader’s topological atom
The Journal of Chemical Physics , 2013, 139, 071103-
DOI: 10.1063/1.4818751
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Real-space analysis

Gregorio Guzmán-Ramírez, Pedro Salvador, Juvencio Robles, Andrés Vega, Faustino Aguilera-Granja
Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters
Theor Chem Acc, 2013, 132, 1318
DOI: 10.1007/s00214-012-1318-4

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