| Title | Authors | Journal or Book | Vol. | Page | Year |
| Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations | A. L. Kaledin, X. Huang and J. M. Bowman | Chem. Phys. Lett. | 384 | 80 | 2004 |
| Morphing of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O) | J. M. Bowman and S. S. Xantheas | Pure Appl. Chem. | 76 | 29 | 2004 |
| Quantum calculations of vibrational energies of H3O2- on an ab initio potential | X. Huang, B. J. Braams, S. Carter, et al. | J. Am. Chem. Soc. | 126 | 5042 | 2004 |
| A reduced dimensionality quasi-classical and quantum study of the proton transfer reaction H3O+ + H2 --> H2O + H3O+ | J. Rheinecker, T. Xie and J. M. Bowman | J. Chem. Phys. | 120 | 7018 | 2004 |
| Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality | A. B. McCoy, B. J. Braams, A. Brown, et al. | J. Phys. Chem. A | 108 | 4991 | 2004 |
| Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction | A. Chakraborty, D. G. Truhlar, J. M. Bowman and S. Carter | J. Chem. Phys. | 121 | 2071 | 2004 |
| Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach | A. Brown, A. B. McCoy, B. J. Braams, et al. | J. Chem. Phys. | 121 | 4105 | 2004 |
| A global ab initio potential energy surface for formaldehyde | X.-B. Zhang, S.-L. Zou, L. B. Harding, et al. | J. Phys. Chem. A | 108 | 8980 | 2004 |
| Normal mode analysis using the driven molecular dynamics method, II.: An application to biological macromolecules | M. Kaledin, A. Brown, A. L. Kaledin, et al. | J. Chem. Phys. | 121 | 5646 | 2004 |
| Experimental and theoretical study of the infrared spectra of BrHI- and BrDI- | M. J. Nee, A. D. Osterwalder, D. M. Neumark, et al. | J. Chem. Phys. | 121 | 7259 | 2004 |
| The roaming atom: Straying from the reaction path in formaldehyde decomposition | D. Townsend, S. A. Lahankar, S. K. Lee, et al. | Science | 306 | 1158 | 2004 |