RalphBWheelerMD

PubMed

• Fragment mode analysis and its application to the vibrational normal modes of boron trichloride-ammonia and boron trichloride-pyridine complexes.
  Matthäus, C., Wheeler, R. A.> ;Spectrochim Acta A Mol Biomol Spectrosc. 2001 Mar 1
• Rigorous classical-mechanical derivation of a multiple-copy algorithm for sampling statistical mechanical ensembles.
  Hixson, C. A., Wheeler, R. A.> ;Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Aug
• Unexpected nitrosyl-group bending in six-coordinate [M(NO)](6) sigma-bonded aryl(iron) and -(ruthenium) porphyrins.
  Richter-Addo, G. B., Wheeler, R. A., Hixson, C. A., Chen, L., Khan, M. A., Ellison, M. K., Schulz, C. E., Scheidt, W. R.> ;J Am Chem Soc. 2001 Jul 4
• Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets.
  Laury, M. L., Boesch, S. E., Haken, I., Sinha, P., Wheeler, R. A., Wilson, A. K.> ;J Comput Chem. 2011 Aug
• Vibrational spectroscopy of secondary amine salts: 1. Assignment of NH(2)(+) stretching frequencies in crystalline phases.
  Giffin, G. A., Boesch, S., Bopege, D. N., Powell, D. R., Wheeler, R. A., Frech, R.> ;J Phys Chem B. 2009 Dec 10
• Isotropic 13C hyperfine coupling constants distinguish neutral from anionic ubiquinone-derived radicals.
  Boesch, S. E., Wheeler, R. A.> ;Chemphyschem. 2009 Dec 21
• The vibrational spectrum of the secondary electron acceptor, A1, in photosystem I.
  Bender, S. L., Keough, J. M., Boesch, S. E., Wheeler, R. A., Barry, B. A.> ;J Phys Chem B. 2008 Mar 27
• Flexible protein-flexible ligand docking with disrupted velocity simulated annealing.
  Huang, Z., Wong, C. F., Wheeler, R. A.> ;Proteins. 2008 Apr
• Fiber-optic infrared reflectance spectroelectrochemical studies of osmium and ruthenium nitrosyl porphyrins containing alkoxide and thiolate ligands.
  Carter, S. M., Lee, J., Hixson, C. A., Powell, D. R., Wheeler, R. A., Shaw, M. J., Richter-Addo, G. B.> ;Dalton Trans. 2006 Mar 14
• New perspectives on multiple-copy, mean-field molecular dynamics methods.
  Hixson, C. A., Chen, J., Huang, Z., Wheeler, R. A.> ;J Mol Graph Model. 2004 May
• Potential energy landscape for conformationally gated secondary ubiquinone binding in the photosynthetic reaction center of Rhodobacter sphaeroides.
  Rahaman, A., Wheeler, R. A.> ;Chemphyschem. 2004 Feb 20
• Optimal spectrum estimation in statistical mechanics.
  Wheeler, R. A., Dong, H.> ;Chemphyschem. 2003 Nov 14
• Quasiharmonic vibrations of water, water dimer, and liquid water from principal component analysis of quantum or QM/MM trajectories.
  Wheeler, R. A., Dong, H., Boesch, S. E.> ;Chemphyschem. 2003 Apr 14
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