James Cheeseman

James Cheeseman

Email: cheese@gaussian.com

Research Scientist II, Gaussian, Inc.
 Ph.D., Theoretical Chemistry, McMaster University (Hamilton, Ontario)

Contributions to Gaussian:.
Magnetic Properties, including NMR shielding tensors, NMR spin-spin coupling constants, magnetic susceptibility and EPR g tensors; Chiroptical methods, including vibrational CD, optical rotation, electronic CD and Raman Optical Activity.

Research Interests

  • Theoretical prediction of chiroptical spectra.

Selected Publications

Full publicaton list

P. J. Stephens, F. J. Devlin, and J. R. Cheeseman, VCD Spectroscopy for Organic Chemists, (CRC Press, 2012).

P. Schwerdtfeger, C. van Wüllen, J. R. Cheeseman, "Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials", J. Chem. Phys. 137 (2012) 014107.

P. Kowalska, J. R. Cheeseman, K. Razmkhah, B. Green, L. A. Nafie, A. Rodger, "Experimental and Theoretical Polarized Raman Linear Difference Spectroscopy of Small Molecules with a New Alignment Method Using Stretched Polyethylene Film", Analytical Chem., 84, (2012), 1394 - 1401.

J. R. Cheeseman, M. J. Frisch, "Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities", Journal of Chemical Theory and Computation, 7, (2011), 3323-3334.

J. R. Cheeseman, M. S. Shaik, P. L. A. Popelier, E. W. Blanch, "Calculation of Raman Optical Activity Spectra of Methyl-β-D-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects", Journal of the Amer. Chem. Soc., 133, (2011), 4991-4997.

P. J. Stephens, J. J. Pan, F. J. Devlin, J. R. Cheeseman, "Determination of the Absolute Configurations of Natural Products Using TDDFT Optical Rotation Calculations: The Iridoid Oruwacin", J. Nat. Prod., 72, (2008), 283-288.

K. B. Wiberg, S. M. Wilson, Y. Wang, P. H. Vaccaro, J. R. Cheeseman, M. R. Luderer, "Effect of Substituents and Conformations on the Optical Rotations of Cyclic Oxides and Related Compounds. Relationshop between the Anomeric Effect and Optical Rotation", J. Org. Chem., 72, (2007), 6206-6214.

S. M. Wilson, K. B. Wiberg, J. R. Cheeseman, M. J. Frisch, P. H. Vaccaro, "The Nonresonant Optical Activity of isolated Organic Molecules", Journal of Physical Chemistry A, 109, (2005), 11752-11764.

 

Last update: 22 April 2013