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 and electronic CD.

Research Interests

  • Theoretical prediction of chiroptical spectra.

Selected Publications

W. Deng, J. R. Cheeseman, M. J. Frisch, "Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis set Dependence", Journal of Chemical Theory and Computation, 2, (2006), 1028-1037.

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.

K. B. Wiberg, Y. Wang, S. M. Wilson, P. H. Vaccaro, J. R. Cheeseman, "Chiroptical properties of 2-Chloropopionitrile", Journal of Physical Chemistry A, 109, (2005), 3448-3453.

P. J. Stephens, D. M. McCann, F. J. Devlin, T. C. Flood, E. Butkus, S. Stončius, J. R. Cheeseman, "Determination of molecular structure using vibrational circular dichroism (VCD) spectroscopy: the keto-lactone product of Baeyer-Villiger oxidation of (+)-(1R,5S)-bicyclo[3.3.1]nonane-2,7-dione", Journal of Org. Chem., 70, (2005), 3903-3913.

K. B. Wiberg, Y. Wang, P. H. Vaccaro, J. R. Cheeseman, M. Luderer, "Conformational effects on optical rotation. 2-substituted butanes", Journal of Physical Chemistry A, 109, (2005) 3405-3410.

P. J. Stephens, D. M. McCann, J. R. Cheeseman, M. J. Frisch, "The determination of the absolute configurations of chiral molecules using ab initio time-dependent density functional theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?" Chirality, 17, (2005), S52-S64.

D. M. McCann, P. J. Stephens, J. R. Cheeseman, "Determination of absolute configuration using density functional theory calculations of optical rotation: chiral alkanes", Journal of Organic Chemistry, 69 (25), (2004) 8709-8717.

P. J. Stephens, D. M. McCann, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, "Determination of the absolute configuration of [32](1,4) barrelenophanecarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism", Journal of the Amer. Chem. Soc., 126 (2004) 7514-7521.

P. J. Stephens, D. M. McCann, E. Butkus, S. Stončius, J. R. Cheeseman, M. J. Frisch, "Determination of absolute configuration using concerted ab initio DFT calculations of electronic circular dichroism and optical rotation: Bicyclo[3.3.1]nonane diones", Journal of Organic Chemistry, 69 (2004) 1948-1958.

K. B. Wiberg, Y. Wang, P. Vaccaro, J. R. Cheeseman, G. Trucks, M. J. Frisch, "Optical Activity of 1-Butene, Butane, and related hydrocarbons", Journal of Physical Chemistry A, 108 (2004) 32-38.

P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, O. Bortolini, P. Besse, "Determination of absolute configuration using ab initio calculation of optical rotation", Chirality, 15 (2003) S57-S64.

K. Ruud, P. J. Stephens, F. J. Devlin, P. R. Taylor, J. R. Cheeseman, M. J. Frisch, "Coupled-cluster calculations of optical rotation", Chemical Physics Letters, 373 (2003) 606-614.

K. B. Wiberg, P. H. Vaccaro, J. R. Cheeseman, "Conformational effects on optical rotation. 3-substituted 1-Butenes", Journal of the Americal Chemical Society, 125 (7) (2003) 1888-1896.

P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, C. Rosini, "Determination of absolute configuration using density functional theory", Organic Letters, 4 (26) (2002) 4595-4598.

B. Mennucci, J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel, P. J. Stephens, "Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules", Journal of Physical Chemistry A, 106 (25) (2002) 6102-6113.

F. J. Devlin, P. J. Stephens, C. Osterle, K. B. Wiberg, J. R. Cheeseman, M. J. Frisch, "Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: Spiropentylcarboxylic acid methyl ester and spiropentyl acetate", Journal of Organic Chemistry, 67 (23) (2002) 8090-8096.

 

Last update: 11 June 2009