화학공학소재연구정보센터
검색결과 : 11건
No. Article
1 On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Poater J, Fradera X, Sola M, Duran M, Simon S
Chemical Physics Letters, 369(1-2), 248, 2003
2 A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
Salvador P, Duran M, Fradera X
Journal of Chemical Physics, 116(15), 6443, 2002
3 New insights in chemical reactivity by means of electron pairing analysis (vol 105A, pg 2052, 2001)
Poater J, Sola M, Duran M, Fradera X
Journal of Physical Chemistry A, 106(18), 4794, 2002
4 Electron-electron counterbalance density for molecules: Exchange and correlation effects
Valderrama E, Fradera X, Ugalde JM
Journal of Chemical Physics, 115(5), 1987, 2001
5 New insights in chemical reactivity by means of electron pairing analysis
Poater J, Sola M, Duran M, Fradera X
Journal of Physical Chemistry A, 105(10), 2052, 2001
6 Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction
Poater J, Sola M, Duran M, Fradera X
Journal of Physical Chemistry A, 105(25), 6249, 2001
7 Effect of basis set superposition error on the electron density of molecular complexes
Salvador P, Fradera X, Duran M
Journal of Chemical Physics, 112(23), 10106, 2000
8 The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
Fradera X, Duran M, Mestres J
Journal of Chemical Physics, 113(7), 2530, 2000
9 Interpretation of molecular intracule and extracule density distributions in terms of valence bond structures: Two-electron systems and processes
Fradera X, Duran M, Mestres J
Journal of Physical Chemistry A, 104(36), 8445, 2000
10 The Lewis model and beyond
Fradera X, Austen MA, Bader RFW
Journal of Physical Chemistry A, 103(2), 304, 1999