last updated February 2012

  1. S. Bulusu and R. Fournier, Density functional theory guided Monte Carlo simulations: application to melting of Na13 , J Chem Phys 136 (2012) 064112.

  2. R. Fournier, S. Bulusu, S. Chen and J. Tung, Using swarm intelligence for finding transitions states and reaction paths , J Chem Phys 135 (2011) 104117.

  3. A. Ebead, R. Fournier, and E.-L. Ruff, Synthesis of cyclobutane nucleosides , Nucleosides, Nucleotides and Nucleic Acids 30 (2011) 391-404

  4. C. Dares, R. Fournier, and A.B.P. Lever, ``catena-Poly[[[cis-aquadibromidocobalt(II)]- mu-(pyrazine-2-carboxylic acid)-kappa^3 N^1,O:N^4]monohydrate]'', Acta Crystallographica E67 (2011) m1798-m1799

  5. R. Fournier, Density Functional and Global Optimization Study of Copper-Tin Core-Shell Clusters , Can J Chem 88 (2010) 1071--1078.

  6. R. Fournier, Bimetallic Clusters , "Handbook of Nanophysics/Clusters and Fullerenes", chapter 4, (Klaus Sattler Editor-in-Chief, Taylor & Francis, 2010)

  7. R. Fournier, Shaima Zamiruddin, and Min Zhang, Competition between Mixing and Segregation in Bimetallic AgnRbn Clusters (n=2 to 10) , Can J Chem 89 (2009) 1013-1021.

  8. Min Zhang and R. Fournier, Density Functional Study of 13-Atom Metal Clusters M13, M=Ta-Pt , Phys Rev A 79 (2009) 043203-1-10.

  9. Yan Sun, R. Fournier, and Min Zhang, Structural and Electronic Properties of 13-atom 4d Transition Metal Clusters , Phys Rev A 79 (2009) 043202-1-9.

  10. Min Zhang and R. Fournier, The Self-consistent Charge Equilibration Method And Its Application to Au13Nan (n=3 to 10) Clusters , J. Phys. Chem. A 113 (2009) 3162--3170.

  11. Yan Sun, Min Zhang, and R. Fournier, Periodic Trends in the Geometric Structures of 13-Atom Metal Clusters, Phys. Rev. B 77 (2008) 075435.

  12. Jessica Botticelli, R. Fournier, and Min Zhang, Zn7Cu6: a Magic Cluster of Brass? Theor. Chem. Acc. 120 (2008) 583-589.

  13. R. Fournier, Geometric Structure of the Magic Number Clusters LinNa8-n, NanK8-n, and KnLi8-n , J. Comp. Methods Sci. and Eng. 8 (2008) 331-342.

  14. Yan Sun and R. Fournier, Geometric and Electronic Structure of Closed-Shell Bimetallic A4B12 Clusters , Phys. Rev. A 75 (2007) 063205 (9 pages).

  15. R. Fournier, Trends in Energies and Geometric Structures of Neutral and Charged Aluminum Clusters , J. Chem. Theory and Comput. 3 (2007) 921-929.

  16. Min Zhang and R. Fournier, Structure of 55-Atom Bimetallic Clusters , J. Mol. Struct. (THEOCHEM), 762 (2006) 49-56.

  17. Yan Sun and R. Fournier, Density Functional Study of Beryllium Clusters , Comp. Lett. 1 (2005) 210-219.

  18. J. Cheng and R. Fournier, Structural optimization of atomic clusters by tabu search in descriptor space , Theor. Chem. Acc. 112 (2004) 7-15.

  19. R. Fournier and L. Boroukhovskaia, Accurate energies calculated by empirical corrections to the local spin density approximation , Theor. Chem. Acc. 112 (2004) 1-6.

  20. R. Fournier, J. B. Y. Cheng, and A. Wong, Theoretical Study of the Structure of Lithium Clusters, , J. Chem. Phys. 119 (2003) 9444-9454.

  21. J. Wan and R. Fournier, Why is Al11B2- not a magic number in TOF-MS?, J. Chem. Phys. 119 (2003) 5949-5954.

  22. R. Fournier, Theoretical study of the structure of silver clusters, J. Chem. Phys. 115 (2001) 2165-2177.

  23. R. Fournier and N. Jiang, Model hamiltonians derived from Kohn-Sham theory, Int. J. Quantum Chem. 80 (Sanibel Proceedings Issue) (2000) 582.

  24. W.T. Chan and R. Fournier, Binding of Ammonia to Copper and Silver Clusters, Chem. Phys. Lett. 315 (1999) 257-265.

  25. K.A. Bosnick, T.L. Haslett, S. Fedrigo, M. Moskovits, W.-T. Chan, and R. Fournier, Tricapped tetrahedral Ag7: a structural determination by resonance Raman spectroscopy and density functional theory, J. Chem. Phys. 111 (1999) 8867-8870.

  26. C. F. Rodriguez, R. Fournier, I. K. Chu, A. C. Hopkinson, and K. W. M. Siu, The Origin of [M - nH + mX](m-n)+ Ions (X=Alkali Metal Ions) in Electrospray Mass Spectrometry of Peptides, Int. J. Mass Spectrometry 192 (1999) 303-317.

  27. R. Fournier, T. Pang, and C. Chen, Structural Characterization of Niobium Cluster Anions from Density-Functional Calculations, Phys. Rev. A 57 (1998) 3683-3691.

  28. I. Papai, J. Mascetti, and R. Fournier, Theoretical study of the interaction of the Ti atom with CO2: cleavage of the CO bond, J. Phys. Chem. A 101 (1997) 4465-4471.

  29. D.-S. Yang, M. Z. Zgierski, A. Berces, P. Hackett, P.-N. Roy, A. Martinéz, T. Carrington, Jr., D. R. Salahub, R. Fournier, T. Pang, and C. Chen, Vibrational and geometric structures of Nb3C2 from PFI-ZEKE spectra and density functional calculations, J. Chem. Phys. 105 (1996) 10663-10671.

  30. H. Kietzmann, J. Morenzin, P. S. Bechthold, G. Ganteför, W. Eberhardt, D.-S. Yang, P. Hackett, R. Fournier, T. Pang, and C. Chen, Photoelectron spectra and geometric structures of small niobium cluster anions, Phys. Rev. Lett. 77 (1996) 4528-4531.

  31. A. Rochefort and R. Fournier Quantum chemical study of CO and NO bonding to Pd2, Cu2, and PdCu, J. Phys. Chem. 100 (1996) 13506-13513.

  32. D. M. Rayner, L. Lian, K. Athanassenas, B. A. Collings, R. Fournier, S. A. Mitchell, and P. A. Hackett, Surf. Rev. Lett. 3 (1996) 649.

  33. R. Fournier and I. Pápai Infrared spectra and binding energies of transition metal-monoligand complexes in Recent Advances in Density Functional Methods, Part I, D. P. Chong Ed., ISBN 9810224427 (Pt. 1) (World Scientific, Singapore, 1995), pp. 219-285.

  34. R. Fournier, Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory, Theoret. Chim. Acta, 91 (1995) 129-146.

  35. V. Barone, R. Fournier, and C. Adamo, Structure and EPR parameters of CuC2H2 from a density functional approach, Chem. Phys. Lett. 237 (1995) 189.

  36. R. Fournier, Theoretical study of the bonding of ammonia, carbon monoxyde and ethylene to copper atom, dimer and trimer, J. Chem. Phys. 102 (1995) 5396-5407.

  37. D. M. Rayner, L. Lian, R. Fournier, S. A. Mitchell, and P. A. Hackett, Thermal and photodesorption from a molecular surface: ammonia on Ag2, Phys. Rev. Lett. 74, (1995) 2070-2073.

  38. D. R. Salahub, M. Castro, R. Fournier, P. Calaminici, N. Godbout, A. Goursot, C. Jamorski, H. Kobayashi, A. Martínez, I. Pápai, E. Proynov, N. Russo, S. Sirois, J. Ushio, and A. Vela, Density functional description of metal-metal and metal-ligand bonds, in Theoretical and Computational Approaches to Interface Phenomena, pp. 187-218, H. Sellers and J. T. Golab, Eds. (Plenum, New York, 1994).

  39. B. Simard, A. M. James, P. Kowalczyk, R. Fournier, and P. A. Hackett, High resolution spectroscopy of small transition metal molecules: recent experimental and theoretical progress on group 5 diatomics, in Laser Techniques for State-Selected and State-to-State Chemistry, Proceedings SPIE 2124 (1994) 376-387.

  40. M. Castro, D. R. Salahub, and R. Fournier A density functional study of FeCO, FeCO-, and FeCO+ J. Chem. Phys. 100, 8233-8239 (1994).

  41. R. Fournier, Bonding of acetylene to copper atom, dimer and trimer, Int. J. Quantum Chem. 52 (1994) 973-985.

  42. S. A. Mitchell, M. A. Blitz, and R. Fournier, Experimental and theoretical study of monoligand complexes of nickel atoms with simple alkynes, Can. J. Chem. 72 (1994) 587-599.

  43. A. M. James, P. Kowalczyk, R. Fournier, and B. Simard Electronic spectroscopy of the niobium dimer molecule: experimental and theoretical results, J. Chem. Phys. 99 (1993) 8504-8518.

  44. A. M. James, B. Simard, R. Fournier, and M. D. Campbell, Electronic spectroscopy of the yttrium monosulfide molecule: molecular beam studies and local spin density calculations Can. J. Chem. 71 (1993) 1598-1614.

  45. I. Papai, J. Mink, R. Fournier, and D. R. Salahub, Singlet and triplet state Ni(C2H4): a density functional study, J. Phys. Chem. 97 (1993) 9986-9991.

  46. R. Fournier, Theoretical study of the monocarbonyls of first-row transition metal atoms, J. Chem. Phys. 99 (1993) 1801-1815.

  47. R. Fournier, Theoretical study of linear and bent CrCO, NiCO and CuCO, J. Chem. Phys. 98 (1993) 8041.

  48. R. Fournier, S. B. Sinnott, and A. E. DePristo Density functional study of the bonding in silicon clusters, J. Chem. Phys. 97 (1992) 4149-4161; erratum 98 (1993) 9222.

  49. R. Fournier and A. E. DePristo Predicted bond energies in peroxides and disulfides by density functional methods, J. Chem. Phys. 96 (1992) 1183-1193.

  50. R. Fournier, M. S. Stave, and A. E. DePristo, Dissociation dynamics of D2 on rigid and non-rigid nickel clusters, J. Chem. Phys. 96 (1992) 1530-1539.

  51. R. Fournier, N. Russo, D. R. Salahub, and M. Toscano, Chemisorption and magnetism: interaction of H, C, N, O with clusters simulating the (100) surface of nickel in Cluster models for surface and bulk phenomena, Eds., G. Pacchioni et al., p. 433-439, Plenum Press, (NATO ASI Series B: Physics Vol. 283), New York (1992).

  52. D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, J. Ushio, Gaussian-based density functional methodology, software and applications in Proceedings of the Ohio Supercomputer Center workshop on the theory and applications of density functional theory to chemistry, Columbus Ohio, May 7-9 1990, Eds. J. Labanowsky and J. Andzelm, Springer Verlag, New York (1991).

  53. R. Fournier and D. R. Salahub, Effect of oxygen chemisorption on the magnetism of nickel clusters, Surf. Sci. 245 (1991) 263-279.

  54. R. Fournier and D. R. Salahub, Chemisorption and magnetization: a bond order-rigid band model, Surf. Sci. 238 (1990) 330-340.

  55. R. Fournier, J. Andzelm, A. Goursot, N. Russo, and D. R. Salahub, Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel, J. Chem. Phys. 93 (1990) 2919-2926.

  56. R. Fournier, Second and third derivatives of the linear combination of Gaussian type orbitals-local spin density energy, J. Chem. Phys. 92 (1990) 5422-5429.

  57. R. Fournier, J. Andzelm, and D. R. Salahub, Analytical gradient of the linear combination of Gaussian type orbitals-local spin density energy, J. Chem. Phys. 90 (1989) 6371-6377.

  58. G. Chiarello, J. Andzelm, R. Fournier, N. Russo, and D. R. Salahub, Surface extended energy loss fine structure and local spin density investigation of carbidic carbon on the Ni(100) surface, Surf. Sci. 202 (1998) L621-L626.

  59. R. Fournier and D. R. Salahub, Effect of hydrogen chemisorption on the magnetism of nickel clusters, Int. J. Quantum Chem. 29 (1986) 1077-1089.