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Results: 81

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
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

Pedro Salvador
Convergence acceleration techniques for non-Hermitian SCF problems
Int. J. Quantum Chem., 2009, 109, 2564-2571
DOI: 10.1002/qua.22103

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