- About
- Selected Publications
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.
- J.R. Cheeseman, M. Frisch, T. Keiderling “Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides“, Spectrochim Acta A Mol Biomol Spectrosc. 313 (2024) 124097.
- Y. Yang, A. Krin, X. Cai, M.R. Poopari, Y. Zhang, J.R. Cheeseman, Y. Xu “Conformations of Steroid Hormones: Infrared and Vibrational Circular Dichroism Spectroscopy“, Molecules 28(2) (2023) 771.
- 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 Snn 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: 04 September 2024