Publications 2006

Title Authors Journal or Book Vol. Page Year
pub. url Driven molecular dynamics for normal modes of biomolecules without the Hessian, and beyond M. Kaledin, A. L. Kaledin, A. Brown, and J. M. Bowman in Normal mode analysis: Theory and applications to biological and chemical systems, edited by Q. Cui and I. Bahar (CRC Press) ch. 14 281 2006
link to pdf The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF to CF3+ J. M. Bowman, X. Huang, L. B. Harding, and S. Carter Mol. Phys. 104 33 2006
link to pdf Ab initio potential energy and dipole moment surfaces of (H2O)2 X. Huang, B. Braams, and J. M. Bowman J. Phys. Chem. A. 110 445 2006
link to pdf An ab initio potential surface describing abstraction and exchange for H+CH4 X. Zhang, B. Braams, and J. M. Bowman J. Chem. Phys. 124 021104 2006
link to pdf An ab initio-based global potential energy surface describing CH5+ → CH3++H2 Z. Jin, B. J. Braams, and J. M. Bowman J. Phys. Chem. A. 110 1569 2006
link to pdf Vibrational analysis of the H5O2+ infrared spectrum using Molecular and Driven Molecular Dynamics M. Kaledin, A. L. Kaledin, and J. M. Bowman J. Phys. Chem. A. 110 2933 2006
link to pdf New insights on reaction dynamics from formaldehyde photodissociation J. M. Bowman and X. Zhang Phys. Chem. Chem. Phys. 8 321 2006
link to pdf All atom calculation of the normal modes of bacteriorhodospin using a sliding block iterative diagonalization method A. L. Kaledin, M. Kaledin, and J. M. Bowman J. Chem. Theory and Comput. 2 166 2006
Quantum deconstruction of the infrared spectrum of CH5+ X. Huang, A. B. McCoy, J. M. Bowman, L. M. Johnson, C. Savage, F. Dong, and D. J. Nesbitt Science 311 60 2006
link to pdf Zero point energy constraint in quasi-classical trajectory calculations Z. Xie and J. M. Bowman J. Phys. Chem. A. 110 5446 2006
link to pdf Ab initio calculation of the low-lying vibrational states of C2H2(Ã) in full dimensionality J. Rheinecker and J. M. Bowman J. Phys. Chem. A. 110 5464 2006
link to pdf Deuteration effects on the structure and anfrared spectrum of CH5+ X. Huang, L. M. Johnson, J. M. Bowman, and A. B. McCoy J. Am. Chem. Soc. 128 3478 2006
link to pdf The calculated infrared spectrum of Cl– H2O using a full dimensional ab initio potential surface and dipole moment surface J. L. Rheinecker and J. M. Bowman J. Chem. Phys. 124 131102 2006
link to pdf Signatures of H2CO photodissociation from two electronic states H. M. Yin, S. H. Kable, X. Zhang, and J. M. Bowman Science 311 1443 2006
link to pdf The calculated infrared spectrum of Cl– H2O using a new full dimensional ab initio potential surface and dipole moment surface J. L. Rheinecker and J. M. Bowman J. Chem. Phys. 125 133206 2006
link to pdf Tests of MULTIMODE calculations of rovibrational energies of CH4 J. Wu, X. Huang, S. Carter, and J. M. Bowman Chem. Phys. Lett 426 285 2006
link to pdf Quasiclassical trajectory calculations of the reaction C + C2H2 → l-C 3H, c-C3H + H, C3+ H2 using full-dimensional triplet and singlet potential energy surfaces W. K. Park, J. Park, S. C. Park, B. J. Braams, C. Chen, and J. M. Bowman J. Chem. Phys. 125 081101 2006
link to pdf Termolecular kinetics for the Mu + CO + M recombination reaction: A unique test of quantum rate theory J. J. Pan, D. J. Arseneau, M. Senba, D. M. Garner, D. G. Fleming, T. Xie, and J. M. Bowman J. Chem. Phys. 125 014307 2006
link to pdf The roaming atom pathway in formaldehyde decomposition S. A. Lahankar, S. D. Chambreau, D. Townsend, F. Suits, J. Farnum, X. Zhang, J. M. Bowman, and A. G. Suits J. Chem. Phys. 125 044303 2006
link to pdf Deuteration effects on the structure and infrared spectrum of CH5+ X. Huang, L. M. Johnson, J. M. Bowman, and A. B. McCoy J. Am. Chem. Soc. 128 3478 2006
link to pdf Skirting the transition state, a new paradigm in reaction rate theory [Commentary] J. M. Bowman PNAS 103 16061 2006
link to pdf Quasiclassical trajectory study of the reaction of fast H atoms with C-H stretch excited CHD3 J. M. Bowman Chem. Phys. Lett. 429 355 2006
link to pdf Potential energy surface and MULTIMODE vibrational analysis of C2H3+ A. R. Sharma, J. Wu, B. J. Braams, S. Carter, S. Schneider, B. Shepler and J. M. Bowman J. Chem. Phys. 125 224306 2006
Quasiclassical trajectory study of the reaction H + CH4(v3=0,1) → CH3 + H2 using a new ab initio potential energy surface Z. Xie, J. M. Bowman, and X. Zhang J. Chem. Phys. 125 133120 2006