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Results: 81

Pedro Salvador, Robert Wieczorek, J. J. Dannenberg
Direct Calculation of trans-Hydrogen-Bond ¹³C-^{15N 3-Bond J-Couplings in Entire Polyalanine α-Helices. A Density Functional Theory Study}
J. Phys. Chem. B, 2007, 111, 2398-2403
DOI: 10.1021/jp064706c

Pedro Salvador, Amaparo Asensio, J. J. Dannenberg
The Effect of Aqueous Solvation upon α-Helix Formation for Polyalanines
J. Phys. Chem. B, 2007, 111, 7462-7466
DOI: 10.1021/jp071899a

Sergei F. Vyboishchikov, Pedro Salvador
Ab initio energy partitioning at the correlated level
Chemical Physics Letters, 2006, 430, 204-209
DOI: 10.1016/j.cplett.2006.08.124

David Asturiol, Miquel Duran, Pedro Salvador, Miquel Torrent-Sucarrat
BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer
Int. J. Quantum Chem., 2006, 106, 2910-2919
DOI: 10.1002/qua.21116

Pedro Salvador, David Asturiol, István Mayer
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach
J. Comput. Chem., 2006, 27, 1505-1516
DOI: 10.1002/jcc.20457

Eduard Matito, Pedro Salvador, Miquel Duran, Miquel Solà
Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes
J. Phys. Chem. A, 2006, 110, 5108-5113
DOI: 10.1021/jp057387i

Sergei F. Vyboishchikov, Pedro Salvador, Miquel Duran
Density functional energy decomposition into one- and two-atom contributions
J. Chem. Phys., 2005, 122, 244110
DOI: 10.1063/1.1935511

Eduard Matito, Jordi Poater, Miquel Solà, Miquel Duran, Pedro Salvador
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
J. Phys. Chem. A, 2005, 109, 9904-9910
DOI: 10.1021/jp0538464

István Mayer, Pedro Salvador
Overlap populations, bond orders and valences for fuzzy atoms
Chemical Physics Letters, 2004, 383, 368-375
DOI: 10.1016/j.cplett.2003.11.048

Pedro Salvador, István Mayer
Energy partitioning for fuzzy atoms
J. Chem. Phys., 2004, 120, 5046
DOI: 10.1063/1.1646354