Chemistry

Chemistry

92Exx

  1. Jean Brocas, Francis Buekenhout, and Michel Dehon, Enantiomeric labelling of reaction graphs, J. Chem. Inf. Comput. Sci. (1998), no. 38, 798-810.
  2. A. Brown, A. B. McCoy, B. J. Braams, Z. Jin, and J. M. Bowman, Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach, J. Chem. Phys. 121 (2004), 4105-4116.
  3. Chao Chen, Benjamin C. Shepler, Bastiaan J. Braams, and Joel M. Bowman, Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface, J. Chem. Phys 127 (2007), no. 104310, 11 pages.
  4. S. Fritzsche, Application of point-group symmetries in chemistry and physics: a computer-algebraic approach, Int. J. Quantum. Chem 106 (2006), 98-129.
  5. Modjtaba Ghorbani and Ali Reza Ashrafi, Counting the number of hetero fullerenes, Journal of Computational and Theoretical Nanoscience 3 (2006), no. 5, 803–810.[link]
  6. Xinchuan Huang, Bastiaan J. Braams, and Joel M. Bowman, Ab initio potential energy and dipole moment surfaces for H5O2+, J. Chem. Phys 122 (2005), no. 044308, 12 pages.
  7. K. Kutnar, A. Malnič, and Dragan Marušič, Chirality of toroidal molecular graphs, J. Chem. Inf. Model. 45 (2005), no. 6, 1527-1535.[MR]
  8. Amit R. Sharma, Bastiaan J. Braams, Stuart Carter, Benjamin C. Shepler, and Joel M. Bowman, Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl, J. Chem. Phys 130 (2009), no. 174301, 9 pages.
  9. Amit R. Sharma, J. Wu, B. J. Braams, S. Carter, R. Schneider, B. Shepler, and J. M. Bowman, Potential energy surfaces and MULTIMODE vibrational analysis of C2H3 + , J Chem Phys. 125 (2006), 224306.
  10. Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, Stuart Carter, and D. P. Tew, Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface, J. Chem. Phys 128 (2008), no. 224314, 9 pages.
  11. Yimin Wang, Stuart Carter, Bastiaan J. Braams, and Joel M. Bowman, Multimode quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces, J. Chem. Phys 128 (2008), no. 071101, 5 pages.
  12. Yimin Wang, Benjamin C. Shepler, Bastiaan J. Braams, and Joel M. Bowman, Full-dimensional, ab initio potential energy and dipole moment surfaces for water, J. Chem. Phys 131 (2009), no. 054511, 8 pages.
  13. Peng Zhang, Satoshi Maeda, Keiji Morokuma, and Bastiaan J. Braams, Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface, J. Chem. Phys 130 (2009), no. 114304, 10 pages.