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Results: 92

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

Eloy Ramos-Cordoba, Eduard Matito, István Mayer, Pedro Salvador
Toward a Unique Definition of the Local Spin
J. Chem. Theory Comput., 2012, 8, 1270-1279
DOI: 10.1021/ct300050c

Eloy Ramos-Cordoba, Eduard Matito, Pedro Salvador, István Mayer
Local spins: improved Hilbert-space analysis
Phys. Chem. Chem. Phys., 2012, 14, 15291-15298
DOI: 10.1039/c2cp42513k

Anna D. Cirac, Gemma Moiset, Jacek T. Mika, Armagan Koçer, Pedro Salvador, Bert Poolman, Siewert J. Marrink, Durba Sengupta
The Molecular Basis for Antimicrobial Activity of Pore-Forming Cyclic Peptides
Biophysical Journal, 2011, 100, 2422-2431
DOI: 10.1016/j.bpj.2011.03.057

Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
J. Comput. Chem., 2011, 32, 386-395
DOI: 10.1002/jcc.21621

Pedro Salvador, I-Hsien (Midas) Tsai, J. J. Dannenberg
J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Phys. Chem. Chem. Phys., 2011, 13, 17484-17493
DOI: 10.1039/c1cp20520j

David Asturiol, Pedro Salvador, István Mayer
Dissecting the Hindered Rotation of Ethane
ChemPhysChem, 2009, 10, 1987-1992
DOI: 10.1002/cphc.200900089

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