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Results:
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Results: 19
Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships
Authors:
de Kowalewski, DG
Kowalewski, VJ
Contreras, RH
Diez, E
Casanueva, J
San Fabian, J
Esteban, AL
Galache, HP
Citation: Dg. De Kowalewski et al., Solvent effects on oxygen-17 chemical shifts in methyl formate: Linear solvation shift relationships, J MAGN RES, 148(1), 2001, pp. 1-10
Authors:
Esteban, AL
Galache, MP
Mora, F
Diez, E
Casanueva, J
Fabian, JS
Barone, V
Peralta, JE
Contreras, RH
Citation: Al. Esteban et al., Vicinal NMR proton-proton coupling constants. An NBO analysis, J PHYS CH A, 105(21), 2001, pp. 5298-5303
Authors:
Masunov, A
Dannenberg, JJ
Contreras, RH
Citation: A. Masunov et al., C-H bond-shortening upon hydrogen bond formation: Influence of an electricfield, J PHYS CH A, 105(19), 2001, pp. 4737-4740
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
Authors:
Barone, V
Peralta, JE
Contreras, RH
Citation: V. Barone et al., NMR (3)J(C-1, H-3) couplings in 1-X-bicyclo[1.1.1] pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects, J COMPUT CH, 22(14), 2001, pp. 1615-1621
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
Authors:
Peralta, JE
de Azua, MC
Contreras, RH
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
Authors:
Della, EW
Lochert, IJ
Peralta, JE
Contreras, RH
Citation: Ew. Della et al., A DFT/GIAO/NBO and experimental study of C-13 SCSs in 1-X-bicyclo[1.1.1]pentanes, MAGN RES CH, 38(6), 2000, pp. 395-402
Authors:
Taurian, OE
Contreras, RH
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
Peralta, JE
Citation: Rh. Contreras et Je. Peralta, Angular dependence of spin-spin coupling constants, PROG NUCL, 37(4), 2000, pp. 321-425
Authors:
Contreras, RH
Peralta, JE
Giribet, CG
De Azua, MC
Facelli, JC
Citation: Rh. Contreras et al., Advances in theoretical and physical aspects of spin-spin coupling constants, ANN R NMR S, 41, 2000, pp. 55-184
Authors:
Contreras, RH
Taurian, OE
Ortiz, FS
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
Contreras, RH
Taurian, OE
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
Authors:
Peralta, JE
de Azua, MCR
Contreras, RH
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
Risultati:
1-19
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