Pure and Applied Chemistry

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• Ferro-Costas David, Pérez-Juste Ignacio, Mosquera Ricardo A.: Electronegativity estimator built on QTAIM-based domains of the bond electron density. J. Comput. Chem. 2014, 35, 978. <http://dx.doi.org/10.1002/jcc.23574>
• Goli Mohammad, Shahbazian Shant: Toward the multi-component quantum theory of atoms in molecules: a variational derivation. Theor Chem Acc 2013, 132. <http://dx.doi.org/10.1007/s00214-013-1365-5>
• Ferro-Costas David, Mosquera Ricardo A.: Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect. J. Chem. Theory Comput. 2013, 9, 4816. <http://dx.doi.org/10.1021/ct400630f>
• Ro̸eggen Inge, Gao Bin: Perturbed atoms in molecules and solids: The PATMOS model. J. Chem. Phys. 2013, 139, 094104. <http://dx.doi.org/10.1063/1.4818577>
• Futera Zdeněk, Platts James A., Burda Jaroslav V.: Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. J. Comput. Chem. 2012, 33, 2092. <http://dx.doi.org/10.1002/jcc.23045>
• Heidar Zadeh Farnaz, Shahbazian Shant: The quantum theory of atoms in positronic molecules: The subsystem variational procedure. Int J Quantum Chem 2011, 111, 1999. <http://dx.doi.org/10.1002/qua.22881>
• Mutter Shaun T., Platts James A.: Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps. J Phys Chem A 2011, 115, 11293. <http://dx.doi.org/10.1021/jp2049487>
• Gkionis Konstantinos, Platts James A.: QM/MM investigation into binding of square-planar platinum complexes to DNA fragments. J Biol Inorg Chem 2009, 14, 1165. <http://dx.doi.org/10.1007/s00775-009-0560-2>
• Otero Nicolás, Mandado Marcos, Mosquera Ricardo A.: Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules. J Chem Phys 2007, 126, 234108. <http://dx.doi.org/10.1063/1.2741263>
• Martín Pendás A., Blanco M.A., Francisco E.: Revisiting the variational nature of the quantum theory of atoms in molecules. chem phys letts 2006, 417, 16. <http://dx.doi.org/10.1016/j.cplett.2005.09.113>
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• Barone Giampaolo, Duca Dario, Mandado Marcos, Gra��a Ana M, Mosquera Ricardo A, Tsipis Athanassios C., Sigalas Michael P.: Ab initio study of structure and energetics of species involved in the 2,4-dinitro-toluene hydrogenation on Pd catalysts. Journal of Molecular Structure: THEOCHEM 2002, 584, 211. <http://dx.doi.org/10.1016/S0166-1280(02)00008-8>
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