PUBLICACIONES

Capítulos de libros

  1. AUCAR, G. A.; RUIZ DE AZÚA, M. C.; GIRIBET, C. G.; The Polarization Propagator Approach as a Tool to Study Electronic Molecular Structures from High-Resolution NMR Parameters., Amsterdam: Elsevier, 2013. p. 116-160. ISBN 9780444594112.
  2. CONTRERAS, R. H.; FERRARO, M.; RUIZ DE AZUA, M; AUCAR, G.A. Brief Account of Nonrelativistic Theory of NMR Parameters. Elsevier, 2013. p. 8-39.
  3. SANCHEZ, M.; PROVASI, P. F.; AUCAR, G. A. and SAUER S. P. A. On the usage of LDBS in the calculation of NMR indirect nuclear spin-spin coupling constant: vicinal F-F couplings. Advances in Quantum Chemistry. San Diego, CA; Año: 2005; p. 161 – 184

Articulos

  1. AUCAR, I.A.; GOMEZ, S. S.; GIRIBET, C. G. AND AUCAR G. A. Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework. Royal Society of Chemistry. 2016. DOI: 10.1039/c6cp03355e.
  2. AUCAR, I.A.; GOMEZ, S. S.; GIRIBET, C. G. AND AUCAR G. A. Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors. J. Phys. Chem. Lett., 2016, 7, pp 5188–5192. DOI: 10.1021/ acs.jpclett.6b02361. Publication Date (Web): November 28, 2016.
  3. FLOREZ, E.; MALDONADO, A.; AUCAR, G. A.; DAVID, J.; RESTREPO, A. Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199 Hg, 13 C and 17 O) physical chemistry chemical physics; cambridge; 2016 vol. 18 p. 1537 – 1550.
  4. GIMENEZ, C. A.; KOZIOL, K.; AUCAR, G. A. Quantum electrodynamics effects on NMR magnetic shielding constants of He-like and Be-like atomic systems. Physical review a – Atomic, Molecular and Optical Physics; New York; 2016 vol. 93 p. 32504 – 32510.
  5. GIMENEZ, C. A; MALDONADO, A.; AUCAR, G. A. Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules. Theoretical Chemistry Accounts; Berlin; 2016 vol. 135 p. 201 – 212.
  6. MALDONADO, A.; AUCAR, G. Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4. Chemical Physics. V. 459, 2015. p. 125-130.
  7. MALDONADO, A.; MELO, J y AUCAR, G. Theoretical analysis of NMR shieldings of group-11 metal halides on MX (M = Cu, Ag, Au; X = H, F, Cl, Br, I) molecular systems, and the appearance of quasi instabilities on AuF. Physical Chemistry Chemical Physics. Volume 17, Issue 38, 2015, P. 25516- 25524.
  8. SUTTER, K.; AUCAR, G. A. and AUTSCHBACH, J. Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone Pair and Bond Orbital Contributions. Chemistry – A European Journal. Vol 21, Issue 50, Dec 7, 2015, pages 18138 – 18155.
  9. AUCAR, G. A. Perspective. Toward a QFT-based theory of atomic and molecular properties. Physical chemistry chemical physics. Cambridge: Royal Soc Chemistry, 2014, vol. 16, p. 4420- 4438. ISSN 1463-9076.
  10. MALDONADO, A. F. and AUCAR, G. A., 2014: Relativistic and Electron-Correlation Effects on the Nuclear Magnetic Resonance Shieldings of Molecules Containing Tin and Lead Atoms. Journal of physical chemistry a. Washington: AMER CHEMICAL SOC, 2014. 118, 7863−7875. ISSN 1089- 5639.
  11. MALDONADO, A. F.; AUCAR, G. A. and MELO, J. I. 2014: Core and environmet dependent relativistic corrections to the nuclear magnetic shieldings in XH 4−n Y n (n=0–4; X = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds. Vol. 20, p. 2417-2432. ISSN 1610-2940.
  12. YACCUZZI POLISENA, V. AUCAR, G.A. Re-construcción de la realidad. Revista Digital de Humanidades. Revista Digital de Humanidades Sàrasuati 2.1 con ISSN 1989-564X. Licencia CC 3.0. Barcelona. 1 de febrero 2013. Idioma Español.
  13. MALDONADO, A.F.; GIMENEZ, C.A.; AUCAR, G.A. NMR espectroscopic parameters of HX and Si (Sn) X_4 (X = H, F, Cl, Br and I) and SnBr_{4-n} I_n model compounds. Chem. Phys. 2012; 395, 75- 81.
  14. MALDONADO, A.F.; GIMENEZ, C.A.; AUCAR, G.A. Nuclear charge-distribution effects on the NMR spectroscopy parameters. J. Chem. Phys. 2012; 136, 224110 – 224120
  15. MELO, J.I.; MALDONADO, A.F; AUCAR, G.A. Relativistic effects on the shielding of CHnX4.n and CHXYZ (X, Y, Z = H, F, Cl, Br and I). J. Chem. Phys. 2012; 137, 214319.
  16. ZARYCZ, N.; AUCAR, G.A. Analysis of Electron Correlation Effects and Contributions of NMR JCouplings from Occupied Localized Molecular Orbitals. J. Phys. Chem. A, 2012, 116 (4), 1272– 1282.
  17. ZARYCZ, N.; AUCAR, G.A. The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method. J. Chem. Phys. 2012, 136 (17) 174115.
  18. GÓMEZ, Sergio S.; AUCAR, Gustavo A. Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems. J. Chem. Phys. 2011. vol. 134, 204314
  19. MELO, J.I.; MALDONADO, A.; AUCAR, G.A. Relativistic effects on the shielding of SnH2XY and PbH2XY (X, Y = F, Cl, Br and I) heavy atom-containing molecules. Theor. Chem. Acc. 2011. vol. 129, 483-494.
  20. ROUKALA, J.; MALDONADO, A.F.; VAARA, J.; AUCAR, G.A.; LANTTO, P. Relativistic effects on group-12 metal nuclear shieldings. Phys. Chem. Chem. Phys., 2011, Dec 21; 13(47): 21016-25
  21. AUCAR, G.A.; ROMERO, R.H.; MALDONADO, A.F. Polarization propagators: A powerful theoretical tool for a deeper understanding of NMR spectroscopic parameters. International Reviews in Physical Chemistry. 2010. vol. 29 p.1-64
  22. ZARYCZ, N.; AUCAR, G.A.; VÉDOVA, C.D. NMR spectroscopic parameters of molecular systems with strong hydrogen bonds. Journal of Physical Chemistry A. 2010. vol. 114 p.7162-7172.
  23. MALDONADO, A.; AUCAR, G.A. The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms. Phys. Chem. Chem. Phys. 2009. Vol.11 p.5615-5627.
  24. ALKORTA, I.; PROVASI, P.; AUCAR, G.A.; ELGUERO, J. A computational study of 2JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods. Magnetic Resonance In Chemistry. 2008. vol. 46 p.356-361.
  25. AUCAR, G.A. Understanding NMR J-couplings by the Theory of Polarization Propagators. Concepts in Magn. Reson. Part A. 2008. vol. 32A p.88-116.
  26. ZARYCZ, M.N.; AUCAR, G.A. Theoretical NMR Spectroscopic Analysis of the Intramolecular Proton Transfer Mechanism in ortho-Hydroxyaryl (Un-) Substitued Schiff Bases. J. Phys. Chem. A. 2008. vol. 112 p.8767-8774
  27. MALDONADO, A. and AUCAR, G. A. The appearance of an interval of energies that contain the whole diamagnetic contribution to NMR magnetic shieldings. Journal of Chemical Physics; 2007, vol. 127 p. 154115 – 154123.
  28. LANTTO, P; GOMEZ, S.S.; ROMERO, R. H.; AUCAR, G. A. AND VARA, J. Relativistic heavy-atom effects on heavy-atom nuclear shieldings. Journal of Chemical Physics; 2006, vol. 125 p. 184113 – 184126. GOMEZ, S. S.;
  29. MALDONADO, A. AND AUCAR, G. A. Relativistic effects on the nuclear magnetic shieldings of rare gas atoms and halogen halides within relativistic polarization propagator theory. Journal of Chemical Physics; 2005, vol. 123 p. 214108 – 214115.
  30. SANCHEZ, M.; PROVASI, P. F.; AUCAR, G. A.; ALKORTA, I. AND ELGUERO, J. Theoretical study of HCN and HNC neutral and charged clusters. Journal of Physical Chemistry B; 2005 vol. 109 p. 18189 – 18194.
  31. PROVASI, P. F.; AUCAR, G. A.; SANCHEZ, M.; ALKORTA, I. ELGUERO, J. AND SAUER, S. P. A. Interaction energies and NMR indirect nuclear spin-spin coupling constant in linear HCN and HNC complexes. Journal of Physical Chemistry A; 2005, vol. 109 p. 6555 – 6564.
  32. GOMEZ, S. S.; MELO, J. I.; ROMERO, R. H.; AUCAR, G. A. AND RUIZ DE AZÚA, M. C. Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals. Journal of Chemical Physics; 2005, vol. 122 p. 64103 – 64110.
  33. MELO, J. I; RUIZ DE AZUA, M. C.; GIRIBET, C. G.; AUCAR, G. A. AND PROVASI, P. F. Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach. Journal of Chemical Physics; 2004, vol. 121 p. 6798 – 6808.
  34. PROVASI, P. F.; GÓMEZ, C. A.; AUCAR, G. A. Hyperconjugation: the electronic mechanism that may underlie the Karplus curve of vicinal NMR indirect spin couplings. Journal of Physical Chemistry A; 2004 vol. 108 p. 6231 – 6238
  35. PROVASI, P. F.; AUCAR, G. A. and SAUER, S. P. A. Large long-range F-F indirect spin-spin coupling constants. Prediction of measurable F-F couplings over a few nanometers. Journal of Physical Chemistry A; 2004 vol. 108 p. 5393 – 5398
  36. GOMEZ, C.A.; PROVASI, P.F. and AUCAR, G.A. Propagator matrices as matrices of power’s series. II. It’s relationship with HF´s stability problems. Journal of Molecular Structure Theochem; 2003 vol. 620 p. 149 – 156.
  37. MELO, J. I.; RUIZ DE AZUA, M. C.; GIRIBET, C. G. AUCAR, G. A. and ROMERO, R. H. Relativistic effects on the nuclear magnetic shielding tensor. Journal of Chemical Physics; 2003 vol. 1181 p. 471 – 487
  38. GOMEZ, S. S.; ROMERO, R. H. and AUCAR, G. A. Relativistic mass-corrections to the heavy atom. Chemical Physics Letters. 2003 vol. 367 p. 265 – 269
  39. PROVASI, P. F.; AUCAR, G. A. and SAUER, S. P. A. The Effect of Substituents on Indirect Nuclear Spin-Spin. International Journal of Molecular Sciences; 2003 vol. 4 p. 231 – 248
  40. ROMERO, R. H.; AUCAR, G. A. Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation Theory. International Journal of Molecular Sciences; Lugar: Basel; 2002 vol. 3 p. 914 – 930.
  41. ROMERO, R. H.; AUCAR, G. A. QED approach to the nuclear spin-spin coupling tensor. Physical Review A – Atomic, Molecular and Optical Physics; New York; 2002, vol. 65 p. 53411 – 53420
  42. GÓMEZ, C.; PROVASI, P. F.; AUCAR, G. A. Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model. Journal of Molecular Structure Theochem; Amsterdam; 2002, vol. 584 p. 159 – 168
  43. GOMEZ, S. S.; ROMERO, R. H.; AUCAR, G. A. Fully relativistic calculation of nuclear magnetic shieldings and indirect nuclear spin?-spin couplings in group-15 and -16 hydrides. Journal of Chemical Physics; New York; 2002, vol. 117 p. 7942 – 7947.
  44. PROVASI, P. F.; AUCAR, G. A.; SAUER, S. P. A. The effect of lone pairs and electronegativity on the indirect nuclear spin? spin coupling constants in CH2X, XÄCH2, NH, O, S.: Ab initio calculations using optimized contracted basis sets. Journal of Chemical Physics; New York; 2001, vol. 115 p. 1324 – 1335.
  45. PROVASI, P. F.; AUCAR, G. A.; SAUER, S. P. A. The use of locally dense basis sets in the calculation of indirect nuclear spin? spin coupling constants: The vicinal coupling constants in H3C?CH2X XÄH, F, Cl, Br, I. JOURNAL OF CHEMICAL PHYSICS; New York; 2000, vol. 112 p. 6201 – 6208.
  46. BOTEK, E. L.; AUCAR, G. A.; CORY, ZERNER, M. G. Implementation of the IPPP?CLOPPA?INDO:S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei. Journal of Organometallic Chemistry; Amsterdam; 2000, vol. 598 p. 193 – 201.
  47. GODOY, M. V.; PROVASI, P. F.; AUCAR, G. A. Análisis empírico de algoritmos de inversión de matrices, aplicados al cálculo de propiedades moleculares. FACENA; Corrientes; 2000 vol. 16 p. 19 – 30
  48. AUCAR, G. A.; SAUE, T.; VISSCHER, L.; JENSEN, H. J. On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties. Journal of Chemical Physics; New York; 1999 vol. 110 p. 6208 – 6218
  49. LOBAYAN, R.; AUCAR, G. A. NMR-K reduced coupling constants within the CLOPPA-PM3 approach. II: shortcomings and how to overcome them. Journal of Molecular Structure Theochem; Amsterdam; 1998 vol. 452 p. 13 – 23
  50. LOBAYAN, R.; AUCAR, G. A. NMR-K reduced coupling constant calculations within the CLOPPAPM3 approach: I. General results. Journal of Molecular Structure Theochem; Amsterdam; 1998 vol. 452 p. 1 – 11
  51. ROMERO, R. H.; AUCAR, G. A. Relativistic correction of the generalized oscillator strength sum rules. Physical Review A – Atomic, Molecular and Optical Physics; New York; 1998 vol. 57 p. 2212 – 2215
  52. GONZALEZ, J. A.; AUCAR, G. A.; RUIZ DE AZÚA, M.; CONTRERAS, R. H. Cloppa RPA]AM1 Analysis of the Anisotropy of NMR 1J(XY) Coupling Tensors in Me XY Compounds 3 ( 13 29 119 207 X = C, Si, Sn, Pb; Y =19F, 35Cl). International Journal of Quantum Chemistry; New York; 1997 vol. 61 p. 823 – 833
  53. GIMENEZ, E. G.; GONZALEZ, J. A.; AUCAR, G. A. Eficiencias relativas de programas escritos en lenguaje fortran y C para el cálculo de propiedades moleculares. FACENA; Corrientes; 1997 vol. 13 p. 7 – 15
  54. AUCAR, G. A.; BOTEK, E. L.; GOMEZ, S. B.; SPROVIERO, E.; CONTRERAS, R. H. RPA AM1 calculations of NMR spin-spin coupling constants: geminal119Snsingle bond119Sn couplings. Journal of Organometallic Chemistry; Amsterdam; 1996 vol. 524 p. 1 – 7.
  55. AUCAR, G. A. Restrictions on ground state average values imposed by time reversal symmetry. Chemical Physics Letters; Amsterdam; 1996 vol. 254 p. 13 – 20.
  56. LOBAYAN, R. ; AUCAR, G. A.; CONTRERAS, R. H. Interpretación del signo de la constante de acoplamiento indirecto entre espines nucleares según el modelo cloppa. FACENA; Corrientes; 1996 vol. 12 p. 15 – 32.
  57. GONZALEZ, J. A.; AUCAR, G. A. Aplicación de la anisotropía del tensor j en la determinación de distancias inter atómicas en muestras solidas. FACENA; Corrientes; 1996 vol. 12 p. 3 – 14
  58. DELLA, E. W.; LOCKERT, I. J.; PERUCHENA, N.; AUCAR, G. A.; CONTRERAS, R. H. Experimental and theoretical study of substituent effects on 3j( 13 ci- 1h) coupling constants. Journal of Physical Organic Chemistry; Londres; 1996 vol. 9 p. 168 – 178.
  59. AUCAR, G. A.; JENSEN, H. J.; ODDERSHEDE, J. Operator representations in Kramers bases. Chemical physics letters; Amsterdam; 1995 vol. 232 p. 47 – 56.
  60. AUCAR, G. A.; ODDERSHEDE J.; SABIN, J. Relativistic extension of the Bethe sum rule. Physical Review A – Atomic, Molecular and Optical Physics; New York; 1995 vol. 52 p. 1054 – 1059
  61. PERUCHENA, N.; SOSA, L.; AUCAR, G. A.; CONTRERAS, R. H. RPA MNDO analysis of the dihedral angle dependence of vicinal…Journal of Molecular Structure Theochem; Amsterdam; 1995 vol. 330 p. 211 – 216.
  62. AUCAR, G. A.; ODDERSHEDE J. Relativistic Theory for Indirect Nuclear Spin-Spin Couplings within the Polarization Propagator Approach. International Journal of Quantum Chemistry; New York; 1993 vol. 47 p. 425 – 435.
  63. GIRIBET C. G.; RUIZ DE AZÚA, M.; CONTRERAS, R. H.; LOBAYAN, R.; AUCAR, G. A. Polarization propagator analysis of the through space transmission of spin-spin coupling constants by overlap of lone pairs. Journal of molecular structure; Amsterdam; 1993 vol. 300 p. 467 – 477
  64. GONZALEZ, J. A.; AUCAR, G. A.; RUIZ DE AZÚA, M.; CONTRERAS, R. H. Sobre la anisotropía en el tensor de acoplamiento U(Sn-X), (X=F, Cl) de los compuestos SnMe3X en fase sólida. FACENA; Corrientes; 1992 vol. 9 p. 173 – 187.
  65. AUCAR, G. A.; CONTRERAS, R. H. New Method to Study Spin-Spin Coupling Constants Involving Heavy Nuclei at the MNDO-RPA Level with Localized Orbitals. Journal of Magnetic Resonance. Amsterdam; 1991 vol. 93 p. 413 – 418
  66. CONTRERAS, R. H.; GIRIBET, C. G.; RUIZ DE AZÚA M.; CAVASOTTO, C. N.; AUCAR, G. A.; KRIVDIN, L. B. Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants. Journal of Molecular Structure Theochem; Amsterdam; 1990 vol. 210 p. 175 – 186.
  67. AUCAR, G. A.; GOMEZ, S. B.; CONTRERAS, R. H. Análisis de la transmisión del acoplamiento de spin nuclear n-f en la 2-fluor piridina. FACENA; Corrientes; 1990 vol. 8 p. 147 – 156
  68. AUCAR, G. A.; PERUCHENA, N.; CONTRERAS, R. H. Large spin-dipolar long-range f-f coupling constants in conjugative compounds: their study using propagators. Journal of Molecular Structure Theochem; Amsterdam; 1990 vol. 210 p. 205 – 210.
  69. AUCAR, G. A.; RUIZ DE AZÚA, M.; GIRIBET, C. G.; CONTRERAS, R. H. analysis of multipath transmission of spin-spin , coupling … Part II. Journal of Molecular Structure Theochem; Amsterdam; 1990 vol. 205 p. 79 – 88.
  70. AUCAR, G. A.; ZUNINO, V.; FERRARO, M. B.; GIRIBET, G. G.; RUIZ DE AZÚA, M.; CONTRERAS, R. H. Analysis of multipath transmission of spin-spin coupling constants in l-X-bicycloalkanes p. Journal of Molecular Structure Theochem; Amsterdam; 1990 vol. 205 p. 63 – 77
  71. AUCAR, G. A.; GIRIBET, C. G.; RUIZ DE AZÚA, M.; CADIZ, A.; CONTRERAS, R. H. Analysis of the phosphorus lone-pair orientational effect on 31P_13C couplings IN 7. Phosphamethyl Norbornene. Journal of Molecular Structure Theochem; Amsterdam; 1988 vol. 164 p. 1 – 15
  72. DIZ, A. C.; GIRIBET, C. G.; RUIZ DE AZÚA, M.; CONTRERAS, R. H.; AUCAR, G. A. Theoretical IPPP Analysis of 13C-31PT hrough- Space Indirect Couplings in Phosphorus-substituted Alkenes. Magnetic Resonance in Chemistry; Londres; 1987 vol. 25 p. 883 – 888.