Description of functional groups by means of domain-restricted reduced density matrices
This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density mat...
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2007
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100 | 1 | |a Alcoba, D.R. | |
245 | 1 | 0 | |a Description of functional groups by means of domain-restricted reduced density matrices |
260 | |c 2007 | ||
270 | 1 | 0 | |m Lain, L.; Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, 48080 Bilbao, Spain; email: qfplapel@lg.ehu.es |
504 | |a Bochicchio, R.C., Torre, A., Lain, L., (2005) J Chem Phys, 122, p. 084117 | ||
504 | |a Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2005) J Chem Phys, 123, p. 144113 | ||
504 | |a Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L., (2006) J Phys Chem A, 110, p. 9254 | ||
504 | |a Bader, R.F.W., (1994) Atoms in Molecules: A Quantum Theory, , Clarendon Press, Oxford, see also references therein | ||
504 | |a Alcoba, D.R., Bochicchio, R.C., Massacessi, G.E., Lain, L., Torre, A., (2007) Phys Rev A, 75, p. 012509 | ||
504 | |a Ayers, P.W., (2000) J Chem Phys, 113, p. 10886 | ||
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504 | |a Popelier, P.L.A., Aicken, F.M., (2003) Chem Eur J, 9, p. 1207 | ||
504 | |a Popelier, P.L.A., Aicken, F.M., (2003) Chem Phys Chem, 4, p. 824 | ||
504 | |a Gidofalvi, G., Mazziotti, D.A., (2005) J Chem Phys, 122, p. 094107 | ||
504 | |a Monev, V., (2004) MATCH Commun Math Comput Chem, 51, p. 7 | ||
504 | |a Parr, R.G., Yang, W., (1989) Density-functional Theory of Atoms and Molecules, , Oxford University Press New York | ||
504 | |a Cioslowski, J., (1990) Int J Quantum Chem, 24, p. 15 | ||
504 | |a Cioslowski, J., (1991) J Math Chem, 8, p. 169 | ||
504 | |a Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry, , Springer Berlin | ||
504 | |a Cioslowski, J., Mixon, S., (1991) J Am Chem Soc, 113, p. 4142 | ||
504 | |a Cioslowski, J., Mixon, S., (1993) Inorg Chem, 32, p. 3209 | ||
504 | |a Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2006) J Comput Chem, 27, p. 596 | ||
504 | |a Coleman, A.J., (1963) Rev Mod Phys, 35, p. 668 | ||
504 | |a Erdahl, R.M., (1978) Int J Quantum Chem, 13, p. 697 | ||
504 | |a Mazziotti, D.A., (2002) Phys Rev e, 65, p. 026704 | ||
504 | |a Alcoba, D.R., Mazziotti, D.A., Purification of correlated reduced density matrices: Review and applications (2007) Advances in Chemical Physics Vol 134, , Wiley New York | ||
504 | |a Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Ma, R., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2004) Gaussian 03, Revision C.02, , Gaussian Inc., Wallingford CT | ||
504 | |a Biegler-König, F.W., Bader, R.F.W., Tang, T.H., (1982) J Comput Chem, 3, p. 317 | ||
506 | |2 openaire |e Política editorial | ||
520 | 3 | |a This report constitutes an application of our previous theoretical works on partitionings of the first-order reduced density matrix according to the atomic domains defined in the theory of atoms in molecules. The numerical determinations obtained reveal that the domain-restricted reduced density matrices, which are the tools resulting from the former treatments, are suitable devices to describe chemical features of molecular fragments. We have focused attention on a study of functional groups in several series of organic compounds confirming the usefulness of these tools. © 2007 Springer-Verlag. |l eng | |
593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina | ||
593 | |a Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, 48080 Bilbao, Spain | ||
690 | 1 | 0 | |a ATOMS IN MOLECULES |
690 | 1 | 0 | |a ELECTRON POPULATION |
690 | 1 | 0 | |a REDUCED DENSITY MATRICES |
700 | 1 | |a Torre, A. | |
700 | 1 | |a Bochicchio, Roberto Carlos | |
700 | 1 | |a Lain, L. | |
773 | 0 | |d 2007 |g v. 118 |h pp. 827-835 |k n. 5-6 |p Theor. Chem. Acc. |x 1432881X |w (AR-BaUEN)CENRE-7026 |t Theoretical Chemistry Accounts | |
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