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de Kowalewski, DG
Kowalewski, VJ
Contreras, RH
Diez, E
Casanueva, J
San Fabian, J
Esteban, AL
Galache, HP
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Authors:
Barone, V
Peralta, JE
Contreras, RH
Sosnin, AV
Krivdin, LB
Citation: V. Barone et al., Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an alpha-nitrogen atom on (1)J(C,C) couplings, MAGN RES CH, 39(10), 2001, pp. 600-606
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Authors:
Peralta, JE
Barone, V
de Azua, MCR
Contreras, RH
Citation: Je. Peralta et al., Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants, MOLEC PHYS, 99(8), 2001, pp. 655-661
Authors:
Peralta, JE
Barone, V
Contreras, RH
Zaccari, DG
Snyder, JP
Citation: Je. Peralta et al., Through-bond and through-space J(FF) spin-spin coupling in peridifluoronaphthalenes: Accurate DFT evaluation of the four contributions, J AM CHEM S, 123(37), 2001, pp. 9162-9163
Citation: Je. Peralta et al., On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants, THEOR CH AC, 105(2), 2000, pp. 165-168
Citation: Oe. Taurian et Rh. Contreras, Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: an ab initio study, J MOL ST-TH, 504, 2000, pp. 119-126
Authors:
Contreras, RH
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Peralta, JE
Citation: Rh. Contreras et al., The polar bond-polarizable bond interaction in 1-X,2-methoxy naphthalenes.An experimental and theoretical study, J MOL STRUC, 556(1-3), 2000, pp. 263-273
Authors:
Afonin, AV
Ferraro, MB
Contreras, RH
Facelli, JC
Citation: Av. Afonin et al., Effect of intramolecular interaction between polar and polarizable bonds on C-13 shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: an ab initio study, RUSS CHEM B, 48(6), 1999, pp. 1054-1058
Authors:
Adcock, W
Lunsmann, D
Peralta, JE
Contreras, RH
Citation: W. Adcock et al., DFT-GIAO and DFT-NBO studies of the origin of F-19 NMR shielding effects in alkyl fluorides, MAGN RES CH, 37(3), 1999, pp. 167-172
Authors:
de Kowalewski, DG
Kowalewski, VJ
Peralta, LE
Eskuche, G
Contreras, RH
Esteban, AL
Galache, MP
Diez, E
Citation: Dg. De Kowalewski et al., Intramolecular electric field effect on a (1)J(C,H) NMR spin-spin couplingconstant. An experimental and theoretical study, MAGN RES CH, 37(3), 1999, pp. 227-231
Authors:
Peralta, JE
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Ortiz, FS
de Kowalewski, DG
Kowalewski, VJ
Citation: Je. Peralta et al., Methyl beta-substituent effect on NMR O-17 chemical shifts in two-coordinated oxygen atoms: DFT GIAO and NBO and experimental studies, MAGN RES CH, 37(1), 1999, pp. 31-35
Authors:
Cesco, JC
Denner, CC
Giubergia, GO
Ross, AE
Perez, JE
Ortiz, FS
Taurian, OE
Contreras, RH
Citation: Jc. Cesco et al., Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations, J COMPUT CH, 20(6), 1999, pp. 604-609
Citation: Je. Peralta et al., Natural bond orbitals analysis of C-H center dot center dot center dot O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants, J MOL ST-TH, 491, 1999, pp. 23-31