Significant Publications in Applications

1. R.J. Bartlett, I. Shavitt and G.D. Purvis III, “The quartic force field of H2O determined by many-body methods that include quadruple excitation effects,” J. Chem. Phys. 71, 281-291 (1979).

2. D. H. Magers, R. J. Harrison and R. J. Bartlett, “Isomers and excitation energies of C4,” J. Chem. Phys. 84, 3284-3290 (1986).

3. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, “Structure, energetics and vibrational spectra of beryllium borohydride isomers,” J. Chem. Phys. 88, 5726- 5734 (1988).

4. W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, “Stability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8),” J. Phys. Chem. 96, 1173-1178 (1992).

5. J. D. Watts and R. J. Bartlett, “A theoretical study of linear carbon cluster monoanions, Cn – and dianions, 2 Cn (n = 2–10),” J. Chem. Phys. 97, 3445-3457 (1992).

6. K.F. Ferris and R.J. Bartlett, ” Hydrogen pentazole: does it exist?” J. Am. Chem. Soc. (Communication) 114, 8302-8303 (1992).

7. H. Sekino and R. J. Bartlett, “Molecular hyperpolarizabilities,” J. Chem. Phys. 98, 3022-3037 (1993).

8. S. A. Perera, R. J. Bartlett and P. von R. Schleyer, “Predicted NMR coupling constants and spectra for ethyl carbocation: A fingerprint for nonclassical hydrogen-bridged structures,” J. Am. Chem. Soc. (Communication) 117, 8476- 8477 (1995).

9. J. Q. Sun and R. J. Bartlett, “Correlated prediction of the photoelectron spectrum of polyethylene: explanation of XPS and UPS measurements,” Phys. Rev. Lett. 77, 3669-3672 (1996).

10. A. Perera and R.J. Bartlett, “Structure and NMR spectra of the 2-norbornyl carbocation: prediction of 1 J(13C 13C) for the bridged, pentacoordinate carbon atom,” J. Am. Chem. Soc. (Communication). 118, 7848-7850 (1996).

11. P. B. Rozyczko, S. A. Perera, M. Nooijen, and R. J. Bartlett, “Correlated calculations of molecular dynamic polarizabilities,” J. Chem. Phys. 107, 6736- 6747 (1997).

12. A. Perera and R.J. Bartlett, ” NMR spin-spin coupling constants for hydrogen bonds of [F(HF)n] – , n=1-4, clusters,” J. Am. Chem. Soc. (Communication). 122, 1231-1232 (2000).

13. J. E. Del Bene, S. A. Perera, and R. J. Bartlett, “15N- 15N spin coupling constants across N-H-N and N-H+-N hydrogen bonds: Can coupling constants provide reliable estimates of N-N distances in biomolecules?” Mag. Res. In Chem. 39, S109-S1114 (2001).

14. T. Kus, V.F. Lotrich, A. Perera, and R. J. Bartlett, “An ab initio study of the (H2O)20H + and (H2O)21H + water clusters,” J. Chem. Phys. 131, 104313/1 – 104313/6 (2009).

15. R. Molt, Jr., T. Watson, Jr., V.F. Lotrich, and R.J. Bartlett, “RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: Insights into decomposition mechanism,” J. Phys. Chem. A 115, 884-890 (2011).

16. P.G. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, “Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs,” J. Phys. Chem. A 117 (15), 3149-3157 (2013).