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

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.

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: 28 October 2011