Results: 86
Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
The hardness kernel as the basis for global and local reactivity indices
J. Comput. Chem., 2008, 29, 1064-1072
DOI: 10.1002/jcc.20866
Nenad Juranicń, J.J. Dannenberg, Gabriel Cornilescu, Pedro Salvador, Elena Atanasova, Hee-Chul Ahn, Slobodan Macura, John L. Markley, Franklyn G. Prendergast
Structural dependencies of protein backbone
Protein Sci., 2008, 17, 768-776
DOI: 10.1110/ps.073331608
Eduard Matito, Miquel Solà, Pedro Salvador, Miquel Duran
Electron sharing indexes at the correlated level. Application to aromaticity calculations
Faraday Discuss., 2007, 135, 325-345
DOI: 10.1039/b605086g
Pedro Salvador, István Mayer
One- and two-center physical space partitioning of the energy in the density functional theory
J. Chem. Phys., 2007, 126, 234113
DOI: 10.1063/1.2741258
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
J. Comput. Chem., 2007, 28, 574-583
DOI: 10.1002/jcc.20535
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