43. X. Lopez, A. Irigoras, J. M. Ugalde, F. P. Cossío, “Characterization of the P+Ln Ion Molecule Clusters of the First- and Second-Row Hydrides“, Journal of the American Chemical Society, vol.116, iss.23, p.10670-10678, (1994) . DOI: 10.1021/ja00102a036

42. B. Lecea, A. Arrieta, G. Roa, J. M. Ugalde, F. P. Cossío, “Catalytic and Solvent Effects on the Cycloaddition Reaction between Ketenes and Carbonyl Compounds To Form 2-Oxetanones“, Journal of the American Chemical Society, vol.116, iss.21, p.9613-9619, (1994) . DOI: 10.1021/ja00100a028

41. I. Arrastia, A. Arrieta, J. M. Ugalde, F. P. Cosso, B. Lecea, “Theoretical and experimental studies on the periselectivity of the cycloaddition reaction between activated ketenes and conjugated imines“, Tetrahedron Letters, vol.35, iss.42, p.7825-7828, (1994) . DOI: 10.1016/0040-4039(94)80128-2

40. A. Arrieta, J. M. Ugalde, F. P. Cossío, B. Lecea, “Role of the isomerization pathways in the Staudinger reaction. A theoretical study on the interaction between activated ketenes and imidates“, Tetrahedron Letters, vol.35, iss.25, p.4465-4468, (1994) . DOI: 10.1016/S0040-4039(00)73385-5

39. A. Largo, C. Barrientos, X. Lopez, J. M. Ugalde, “Theoretical Study of the C2P Radical and (C2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.15, p.3985-3988, (1994) . DOI: 10.1021/j100066a013

38. J. M. Ugalde, C. Sarasola, “Upper bounds to the electron-electron coalescence density in terms of the one-electron density function“, Physical Review A, vol.49, iss.4, p.3081-3082, (1994) . DOI: 10.1103/PhysRevA.49.3081

37. X. Lopez, J. M. Ugalde, F. P. Cossio, A. Largo, C. Barrientos, “Topological Analysis of the Charge Density for Phosphorus Ion Molecule Complexes Bound to Water and Ammonia Molecules“, The Journal of Physical Chemistry, vol.98, iss.12, p.3148-3153, (1994) . DOI: 10.1021/j100063a017

36. F. P. Cossío, A. Arrieta, B. Lecea, J. M. Ugalde, “Chiral Control in the Staudinger Reaction between Ketenes and Imines. A Theoretical SCF-MO Study on Asymmetric Torquoselectivity“, Journal of the American Chemical Society, vol.116, iss.5, p.2085-2093, (1994) . DOI: 10.1021/ja00084a054

35. X. Lopez, F. P. Cossío, J. M. Ugalde, C. Barrientos, A. Largo, “Ab Initio Characterization of Gaseous (CO2P)+ Species“, The Journal of Physical Chemistry, vol.98, iss.9, p.2294-2297, (1994) . DOI: 10.1021/j100060a014

34. J. M. Ugalde, C. Sarasola, M. Aguado, “Exchange energy from Gaussian-type basis sets“, Journal of Physics B: Atomic, Molecular and Optical Physics,  the Chemical Society, Chemical Communications, vol.27, iss.3, p.423-427, (1994) . DOI: 10.1088/0953-4075/27/3/009

33. F. P. Cossío, B. Lecea, X. Lopez, G. Roa, A. Arrieta, J. M. Ugalde, “An ab initio study on the mechanism of the alkene?isocyanate cycloaddition reaction to form ?-lactams“, Journal of the Chemical Society, Chemical Communications, vol. 1993, iss.18, p.1450-1452, (1993) . DOI: 10.1039/C39930001450

32. J. Maiz, A. Arrieta, X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, “Transition structures for the reformatsky reaction. A theoretical (MNDO-PM3) study.“, Tetrahedron Letters, vol.34, iss.38, p.6111-6114, (1993) . DOI: 10.1016/S0040-4039(00)61743-4

31. X. Lopez, J. M. Ugalde, F. P. Cossío, B. Lecea, A. Largo, C. Barrientos, “Ab-initio study of phosphorus ion complexes of ammonia and water“, The Journal of Physical Chemistry, vol.97, iss.37, p.9337-9340, (1993) . DOI: 10.1021/j100139a014

30. C. Sarasola, X. Lopez, C. Barrientos, A. Largo, J. M. Ugalde, A. Arrieta, “Ab initio characterization of novel gaseous phosphorus oxide ((PO)2+) species“, The Journal of Physical Chemistry, vol.97, iss.22, p.5860-5863, (1993) . DOI: 10.1021/j100124a013

29. X. Lopez, C. Sarasola, A. Largo, C. Barrientos, J. M. Ugalde, B. Lecea, “Ab initio characterization of gaseous phosphorus oxide (P2O2)“, The Journal of Physical Chemistry, vol.97, iss.16, p.4078-4079, (1993) . DOI: 10.1021/j100118a024

28. X. Lopez, J. M. Ugalde, C. Barrientos, A. Largo, P. Redondo, “Theoretical study of possible processes for the interstellar production of phosphorus compounds. Reaction of phosphorus(1+) with hydrogen sulfide“, The Journal of Physical Chemistry, vol.97, iss.8, p.1521-1525, (1993) . DOI: 10.1021/j100110a011

27. F. P. Cossio, J. M. Ugalde, X. Lopez, B. Lecea, C. Palomo, “A semiempirical theoretical study on the formation of .beta.-lactams from ketenes and imines“, Journal of the American Chemical Society, vol.115, iss.3, p.995-1004, (1993) . DOI: 10.1021/ja00056a026

26. J. M. Ugalde, “An ab initio SCF-MO study of the decomposition reaction of nitrosoethylene to formaldehyde and hydrogen cyanide“, Journal of Molecular Structure: THEOCHEM, vol.258, iss.1-2, p.167-174, (1992) . DOI: 10.1016/0166-1280(92)85038-M

25. C. Sarasola, L. Dominguez, M. Aguado, J. M. Ugalde, “The Laplacian of the intracule and extracule densities and their relationship to the shell structure of atoms“, The Journal of Chemical Physics, vol.96, iss.9, p.6778-6783, (1992) . DOI: 10.1063/1.462566

24. L Dominguez, M Aguado, C Sarasola, J M Ugalde, “Analysis of the electron pair density for the ground state of carbon dioxide“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.25, iss.6, p.1137-1145, (1992) . DOI: 10.1088/0953-4075/25/6/005

23. M. Aguado, C. Sarasola, L. Dominguez, J.M. Ugalde, “Moments of the electron-pair distribution function for first row diatomic molecules“, Journal of Molecular Structure: THEOCHEM, vol.253, p.311-318, (1992) . DOI: 10.1016/0166-1280(92)87116-H

22. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for interstellar production of phosphorus compounds: reaction of phosphorus(1+) with methane“, The Journal of Physical Chemistry, vol.95, iss.17, p.6553-6557, (1991) . DOI: 10.1021/j100170a034

21. A. Largo, P. Redondo, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with water“, The Journal of Physical Chemistry, vol.95, iss.14, p.5443-5445, (1991) . DOI: 10.1021/j100167a019

20. P. Redondo, A. Largo, C. Barrientos, J. M. Ugalde, “A theoretical study of the structures and stabilities of (H2PO)+ species and the proton affinities of HPO and POH“, The Journal of Physical Chemistry, vol.95, iss.11, p.4318-4323, (1991) . DOI: 10.1021/j100164a027

19. A. Largo, J. R. Flores, C. Barrientos, J. M. Ugalde, “Theoretical studies of possible processes for the interstellar production of phosphorus compounds: reaction of phosphorus(1+) with ammonia”, The Journal of Physical Chemistry, vol.95, iss.1, p.170-175, (1991) . DOI: 10.1021/j100154a034

18. J. M. Ugalde, C. Sarasola, L. Domínguez, R. J. Boyd, “The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions“, Journal of Mathematical Chemistry, vol.6, iss.1, p.51-61, (1991) . DOI: 10.1007/BF01192573

17. C. Sarasola, F. P. Cosso, J. M. Ugalde, “Conformations and charge distributions in fluoronitrosoethylenes and nitrosoethylene“, Canadian Journal of Chemistry, vol.68, iss.5, p.762-769, (1990) . DOI: 10.1139/v90-120

16. C. Sarasola, J. M. Ugalde, R. J. Boyd, “The evaluation of extracule and intracule densities in the first-row hydrides, LiH, BeH, BH, CH, NH, OH and FH, from self-consistent field molecular orbital wavefunctions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.23, iss.7, p.1095-1105, (1990) . DOI: 10.1088/0953-4075/23/7/007

15. C. Sarasola, S. C. Choi, J. M. Ugalde, R. J. Boyd, “Topological evidence for an N-N bond in cis-1,2-dinitrosoethene: The remarkable structure of the di-N-oxide of 1,2-diazacyclobutadiene“, Journal of Physical Organic Chemistry, vol.3, iss.3, p.143-146, (1990) . DOI: 10.1002/poc.610030303

14. J. L. Mincholé, J. M. Ugalde, P. M. Echenique, “Dynamic screening of swift hydrogenlike ions moving in condensed matter“, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol.48, iss.1-4, p.21-24, (1990) . DOI: 10.1016/0168-583X(90)90064-2

13. E. Sedano, C. Sarasola, J. M. Ugalde, “Conformations and charges distributions in 1,2-dinitrosoethylene and furoxan: 2.-ab initio electrostatic potentials and relative bond strengths“, Tetrahedron, vol.45, iss.20, p.6537-6544, (1989) . DOI: 10.1016/S0040-4020(01)89530-2

12. E. Sedano, C. Sarasola, J. M. Ugalde, I. X. Irazabalbeitia, A. Gonzalez Guerrero, “Conformations and charge distributions in 1,2-dinitrosoethylene and furoxan. 1. An ab initio molecular orbital study“, The Journal of Physical Chemistry, vol.92, iss.18, p.5094-5096, (1988) . DOI: 10.1021/j100329a009

11. R. J. Boyd, C. Sarasola, J. M. Ugalde, “Intracule densities and electron correlation in the hydrogen molecule“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.2555-2561, (1988) . DOI: 10.1088/0953-4075/21/14/008

10. J. M. Ugalde, C. Sarasola, P. M. Echenique, “Dynamic screening of He-like ions“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.21, iss.14, p.L415-L417, (1988) . DOI: 10.1088/0953-4075/21/14/005

9. J. M. Ugalde, C. Sarasola, P. Echenique, R. Ritchie, “Vicinage effect in inner-shell ionization“, Physical Review B, vol.38, iss.1, p.735-736, (1988) . DOI: 10.1103/PhysRevB.38.735

8.. E. Sedano, J. M. Ugalde, F. P. Cosso, C. Palomo, “Mo studies on beta-lactams.- I. On the structure and reactivity of azetidin-2-one with split-valence basis sets.“, Journal of Molecular Structure: THEOCHEM, vol.166, iss.[], p.481-486, (1988) . DOI: 10.1016/0166-1280(88)80481-0

7. J. M. Ugalde, R. J. Boyd, J. S. Perkyns, “Angular aspects of electron correlation and the Coulomb hole. 2. The 2 1S and the 2 3S excited-states of helium“, Journal of Chemical Physics, vol.87, iss.2, p.1216-1219, (1987) . DOI: 10.1063/1.453302

6. J. M. Ugalde, “Exchange-correlation effects in momentum space for atoms: an analysis of the isoelectronic series of Li 2S and Be 1S”, Journal of Physics B: Atomic and Molecular Physics, vol.20, iss.10, p.2153-2163, (1987) . DOI: 10.1088/0022-3700/20/10/009

5. J. M. Ugalde, R. J. Boyd, “On the relationship between the electron-pair distribution function and the correlation energy of an atom“, International Journal of Quantum Chemistry, vol.29, iss.1, p.1-9, (1986) . DOI: 10.1002/qua.560290102

4. J. M. Ugalde, R. J. Boyd, “The effect of electron correlation on one-electron properties in the 2 3S and 2 1S excited states of the helium atom“, Chemical Physics Letters, vol.114, iss.2, p.197-200, (1985) . DOI: 10.1016/0009-2614(85)85086-7

3. J. M. Ugalde, R. J. Boyd, “Angular aspects of exchange correlation and the Fermi hole“, International Journal of Quantum Chemistry, vol.27, iss.4, p.439-449, (1985) . DOI: 10.1002/qua.560270408

2. J. M. Ugalde, “An analysis of the exchange correlation effects in the isoelectronic series of the 2S ground state of lithium in terms of the interelectronic distance“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.4019-4029, (1985) . DOI: 10.1088/0022-3700/18/20/006

1. J. M. Ugalde, R. J. Boyd, “The radius of the Fermi hole in atoms“, Journal of Physics B: Atomic and Molecular Physics, vol.18, iss.20, p.L701-L705, (1985) . DOI: 10.1088/0022-3700/18/20/001

Page Visits: 65
KT Web Visits: 24036