James Cheeseman

Email
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.

G. Li, M. Alshalalfeh, Y. Yang, J.R. Cheeseman, P. Bouř, Y. Xu “Can One Measure Resonance Raman Optical Activity?“,Angew. Chem. Int. Ed. 60 (2021) 22004.
S. Izandina, A.C. LaForge, F. Stienkemier, J.R. Cheeseman, J. Bloino, J. Cheramy, W. Jäger, Y. Xu “Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations“, Phys. Chem. Chem. Phys. 23 (2021) 13862-13872.
V. Barone, S. Alessandrini, M. Biczysko, J. R. Cheeseman, D. C. Clary, A. B. McCoy, R.J. DiRisio, F. Neese, M. Melosso, C. Puzzarini “Computational molecular spectroscopy“, Nature Reviews Methods Primers 1 (2021) 1-27.
T. Giovannini, M. Olszówka, F. Egidi, J. R. Cheeseman, G Scalmani, C. Cappelli, “Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems., J. Chem. Theory Comput. 13 (2017) 4421-4435.
S. T. Mutter, F. Zielinski, J. R. Cheeseman, C. Johannessen, P. L. A.Popelier, and E. W. Blanch, “Conformational dynamics of carbohydrates:Raman optical activity of D-glucuronic acid and N-acetyl-D-glucosamine using a combined molecular dynamics and quantum chemical approach”, PCCP 17 (2015) 6016-27.
R. T. Williamson, E. Sherer, and J. R. Cheeseman, “Absolute Configuration of Remisporines A & B”, Org.Biomol. Chem. (2015)
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. Razmkah, 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”,Anal. Chem. 84 (2011) 1394-1401.
J. R. Cheeseman, M. J. Frisch, “Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities”, J. Chem. Theory Comput. 7 (2011) 3323-3334.
P. Schwerdtfeger, B. Assadollahzadeh, U. Rohrmann, R. Schäfer, J. R. Cheeseman, "Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments – Test calculations for Au, AuF and Sn_n cluster (n ≤ 20)”, J. Chem. Phys. 134 (2011) 204102.
J. R. Cheeseman, M. Shaik, P. Popellier, E. W. Blanch, “Calculation of Raman Optical Activity Spectra of Methyl-β-D-Glucose Incorporating a Full Molecular Dynamics Simulation of Hydration Effects”, J. Am. 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. 71 (2008) 285-288.
K. B. Wiberg, Y. G. Wang, S.M. Wilson, P. H. Vaccaro, W. L. Jorgensen, T. D. Crawford, M. L.Abrams, J. R. Cheeseman, M. Luderer, “Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene”, J. Phys. Chem. A 112 (2008) 2415-2422.
K. B. Wiberg, S.M. Wilson, Y. G. 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.
K. B. Wiberg, Y. Wang, S. M. Wilson, P. H. Vaccaro, J. R. Cheeseman, “Sum-over states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone”, J. Phys. Chem. A 110 (2006) 13995-14002.
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”, J. Chem. Theory Comput. 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”, J. Phys. Chem. A 109 (2005) 11752-11764.
H. Caner, J. R. Cheeseman, I. Agranat, ‘Conformational Spaces of the Gastrointestinal Antisecretory Chiral Drug Omeprazole: Stereochemistry and Tautomerism”, Chirality 18 (2006) 10-16.
K. B. Wiberg, Y. Wang, S. M. Wilson, P. H. Vaccaro, J. R. Cheeseman, “Chiroptical properties of 2-Chloropopionitrile”, J. Phys. Chem. 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”, J. Org. Chem. 70 (2005) 3903-3913.s
K. B. Wiberg, Y. Wang, P. H. Vaccaro,J. R. Cheeseman, M. Luderer, “Conformational effects on optical rotation. 2-substituted butanes”, J. Phys. Chem. A 109 (2005) 3405-3410.
P. J. Stephens, D. M. McCann, J. R. Cheeseman, M. J. Frisch, “The determination of 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”, J. Org. Chem. 69 (2004)8709-8717.
K. B. Wiberg, J. D. Hammer, K. W. Zilm, T. A. Keith, J. R. Cheeseman, J. C. Duchamp, “NMR chemical shifts. Substituted acetylenes”, J. Org. Chem. 69 (2004) 1086-1096.
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”, J. Org. Chem. 69 (2004) 1948-1958.
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 dichroisms”, J. Am. Chem. Soc. 126 (2004) 7514-7521.
K. B. Wiberg, Y. Wang, P. Vaccaro,J. R. Cheeseman, G. Trucks, M. J. Frisch, “Optical Activity of 1-Butene, Butane, and related hydrocarbons”, J. Phys. Chem. A 108(2004) 32-38.
J. E. Peralta, G. E. Scuseria, J. R. Cheeseman, M. J. Frisch, “Basis set dependence of NMR spin-spin couplings in density functional theory calculations:first row and hydrogen atoms”, Chem. Phys. Lett. 375 (2003)452-458.
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”, Chirality15(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”, Chem. Phys. Lett. 373 (2003) 606-614.
K. B. Wiberg, P. H. Vaccaro, J. R. Cheeseman, “Conformational effects on optical rotation. 3-substituted 1-Butenes”, J. Am. Chem. Soc. 125 (2003) 1888-1896.
T. Müller, K. B. Wiberg, P. H. Vaccaro, J. R. Cheeseman, M. J. Frisch, “Cavity ring-down polarimetry (CRDP): theoretical and experimental characterization“, J.Opt. Soc.Amer. B 19 (2002) 125-141.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, C. Rosini,”Determination of absolute configuration using density functional theory”, Org. Lett. 4 (2002) 4595-4598.
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”, J. Org. Chem. 67 (2002)8090-8096.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, “Ab initio prediction of optical rotation: Comparison of density functional theory and Hartree-Fock methods for three 2,7,8-Trioxabicyclo[3.2.1]Octanes”, Chirality14(2002) 288-296.
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”, J. Phys. Chem. A 106 (2002) 6102-6113.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, “Calculation of optical rotation using density functional theory”, J. Phys. Chem. A 105 (2001)5356-5371.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, B. Mennucci,J. Tomasi, “Prediction of optical rotation using density functional theory: 6,8dioxabicyclo[3.2.1] octanes”, Tet. Asymm. 11 (2000) 2443-2448.
J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens, “Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence”, J. Phys. Chem. A 104 (2000) 1039-1046.
K. B. Wiberg, J. D. Hammer, K. W. Zilm, J. R. Cheeseman, “NMR chemical shifts. 3. A comparison of acetylene, allene, and the higher cumulenes”, J. Org. Chem.64 (1999) 6394-6400.
P. U. Biedermann, J. R. Cheeseman, M. J. Frisch, V. Schurig, I. Gutman, I. Agranat, “Conformational spaces and absolute configurations of chiral fluorinated inhalation anaesthetics.A theoretical study”, J. Org. Chem. 64 (1999) 3878-3884.
K. B. Wiberg, J. D. Hammer, K. W. Zilm, J. R. Cheeseman, T. A. Keith, “NMR chemical shifts. 1. The role of relative atomic orbital phase in determining the sign of the paramagnetic terms: ClF, CH₃F, CH₃NH₃⁺, FNH₃⁺, and HC≡CF”, J. Phys. Chem. 102 (1998) 8766-8773.
F. J. Devlin, P. J. Stephens, J. R. Cheeseman, M. J. Frisch, “Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and Fenchone”, J. Phys. Chem. 101 (1997) 6322-6333.
F. J. Devlin, P. J. Stephens, J. R. Cheeseman, M. J. Frisch, “Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: α-Pinene”, J. Phys. Chem. 101 (1997) 9912-9924.
P. J. Stephens, C. S. Ashvar, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, “Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory”, Mol. Phys. 89 (1996) 579-594.
M. J. Frisch, G. W. Trucks, J. R. Cheeseman, “Systematic Model Chemistries Based on Density Functional Theory: Comparision with traditional Models and with Experiment”, in Recent developments and applications of modern density functional theory, Vol. 4;J. M. Seminario, ed. (Elsevier Science, 1996) 679-707.
F. J. Devlin, P. J. Stephens,J. R. Cheeseman, M. J. Frisch, “Prediction of vibrational circular dichroism spectra using density functional theory: camphor and fenchone”, J. Am. Chem. Soc. 118 (1996) 6327-6328.
J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens, “Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory”, Chem. Phys. Lett. 252 (1996) 211-220.
J. R. Cheeseman, G. W. Trucks, T. A. Keith, M. J. Frisch, “A comparison of models for calculating nuclear magnetic resonance shielding tensors”, J. Chem. Phys. 104 (1996) 5497-5509.
K. B. Wiberg, J. R. Cheeseman, J. W. Ochterski, M. J. Frisch, “Substituent effects. 6. Heterosubstituted allyl radicals. Comparison with substituted allyl cations and anions”, J. Am. Chem. Soc. 117 (1995) 6535-6543.
R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, K. B. Wiberg, C. Breneman, “Origin of rotation and inversion barriers”, J. Am. Chem. Soc. 112 (1990) 6530-6536.
P. J. MacDougall, M. B. Hall, R. F. W. Bader, J. R. Cheeseman, “Extending the VSEPR model through the properties of the Laplacian of the charge density”, Can. J. Chem. 67 (1989) 1842-1846.
M. T. Carroll, J. R. Cheeseman, R. Osman, H, Weinstein, “Nucleophilic addition to activated double bonds: predictions of reactivity from the laplacian of the charge density”, J. Phys. Chem. 93 (1989) 5120-51239.
J. R. Cheeseman, M. T. Carroll, R. F. W. Bader, “The mechanics of hydrogen bond formation in conjugated systems”, Chem. Phys. Lett. 143 (1988) 450-458.
R. F. W. Bader, M. T. Carroll, J. R. Cheeseman, C. Chang, “Properties of atoms in molecules: Atomic volumes”, J. Am. Chem. Soc. 109 (1987) 7968-7979.

Last update: 14 October 2021


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