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Research Publications:  Ab initio calculations

COLLABORATORS

Bernoli I. Baello
    Science & Math Faculty
    Northridge Preparatory
    School, Niles, IL
A. David Buckingham
    Univ Cambridge, UK
Grzegorz Chalasinski
    University of Warsaw
    Poland
Angel C. de Dios
    Georgetown University
Patrick W. Fowler
    Univ Sheffield, UK
Rex E. Gerald II
    Univ Missouri-Rolla
Robert A. Harris
    Univ California-Berkeley
A. Keith Jameson
Pavel Kostikin
    Bruker Biospin
Hyung-Mi Lim
    KICET, Seoul
P. J. Marshall
Igor Moudrakovski
    Max Planck Inst Solid State, Stuttgart
Alex Pines
    Univ California-Berkeley
John A. Ripmeester
    NRC, Canada
E. Janette Ruiz
    Lam Research Corp
Joanna Sadlej
    University of Warsaw
    Poland
Devin N. Sears
    Gilead Sciences, Canada
D. V. Soldatov
    Univ Guelph
Marc A. ter Horst
    Univ No Carolina
Lela Vukovic
    Univ Illinois-Chicago

TALKS ON THIS TOPIC

Chirality and shielding: from helices to Xe biosensor Xe chemical shfit tensors in clathrate hydrates Xe chemical shifts in mixtures of gases
Other talks on this topic

38. Nuclear magnetic shielding density, C. J. Jameson and A. D. Buckingham, J. Phys. Chem. 83, 3366-3371 (1979).
41. Molecular electronic property density functions: Nuclear magnetic shielding density, C. J. Jameson and A. D. Buckingham, J. Chem. Phys. 73, 5684-5692 (1980).
80. An ab initio study of the molecular electric tensor properties of N2, HCN, acetylene and diacetylene, C. J. Jameson and P. W. Fowler, J. Chem. Phys. 85, 3432-3436 (1986).
111. Nuclear magnetic shielding of nitrogen in ammonia, C. J. Jameson, A. C. de Dios, and A. K. Jameson, J. Chem. Phys., 95, 1069-1079 (1991).
114. The 31P shielding in phosphine, C. J. Jameson, A. C. de Dios, and A. K. Jameson, J. Chem. Phys., 95, 9042-9053 (1991).
119. Ab initio calculations of the intermolecular chemical shift in nuclear magnetic resonance in the gas phase and for adsorbed species, C. J. Jameson and A. C. de Dios, J. Chem. Phys., 97, 417-434 (1992).
120. The nuclear magnetic shielding as a function of internuclear separation, C. J. Jameson and A. C. de Dios, J. Chem. Phys., 98, 2208-2217 (1993).
135. Ab initio studies of the nuclear magnetic resonance chemical shifts of a rare gas atom in a zeolite, C. J. Jameson and H. -M. Lim, J. Chem. Phys. 103, 3885-3894 (1995).
142. Ab initio study of van der Waals interaction of CO2 with Ar, P. J. Marshall, M. M. Szczesniak, J. Sadlej, G. Chalasinski, M. A. ter Horst, and C. J. Jameson, J. Chem. Phys. 104, 6569-6576 (1996).
148. The 129Xe nuclear shielding surfaces for Xe interacting with linear molecules CO, N2 and CO2, A. C. de Dios and C. J. Jameson, J. Chem. Phys. 107, 4253-4270 (1997).
159. Application of Nuclear Shielding Surfaces to the Fundamental Understanding of Adsorption and Diffusion in Microporous Solids , C. J. Jameson, A. K. Jameson, A. C. de Dios, R. E. Gerald II, H. M. Lim, P. Kostikin, Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment, ACS Symposium Series 732, ed. J. C. Facelli and A. C. de Dios, Oxford University Press, Oxford, 1999, pp. 335-348.
162. Adsorption of xenon and CH4 mixtures in zeolite NaA. 129Xe NMR and grand canonical Monte Carlo simulations, C. J. Jameson, A. K. Jameson, P. Kostikin, and B. I. Baello, J. Chem. Phys. 112, 323-334 (2000).
164. Xe nuclear magnetic resonance lineshapes in nanochannels, C. J. Jameson and A. C. de Dios, J. Chem. Phys. 116, 3805-3821 (2002).
167. The 129Xe nuclear shielding tensor surfaces for Xe interacting with rare gas atoms, C. J. Jameson, D. N. Sears and A. C. de Dios, J. Chem. Phys. 118, 2575-2580 (2003).
169. Calculation of the Xe chemical shift in Xe@C60, D. N. Sears and C. J. Jameson, J. Chem. Phys. 118 , 9987-9989 (2003).
170. Nuclear magnetic shielding and chirality I. The shielding tensor of Xe interacting with Ne helices, D. N. Sears, C. J. Jameson, and R. A. Harris, J. Chem. Phys. 119 , 2685-2690 (2003).
171. Nuclear magnetic shielding and chirality II. The shielding tensor of a naked spin in Ne helices, D. N. Sears, C. J. Jameson, and R. A. Harris, J. Chem. Phys. 119 , 2691-2693 (2003).
172. Nuclear magnetic shielding and chirality III. The single electron on a helix model, D. N. Sears, C. J. Jameson, and R. A. Harris, J. Chem. Phys. 119 , 2694-2701 (2003).
174. Theoretical calculations of Xe chemical shifts in cryptophane cages, D. N. Sears and C. J. Jameson, J. Chem. Phys. 119, 12231-12244 (2003).
175. The chemical shifts of Xe in the cages of clathrate hydrate Structure I and II, D. Stueber and C. J. Jameson, J. Chem. Phys. 120, 1560-1571 (2004).
177. Nuclear magnetic shielding and chirality IV. The odd and even character of the shielding response to a chiral potential, D. N. Sears, C. J. Jameson, R. A. Harris, J. Chem. Phys. 120, 3277-3283 (2004).
180. The Xe shielding surfaces for Xe interacting with linear molecules and spherical tops, D. N. Sears and C. J. Jameson, J. Chem. Phys. 121, 2151-2157 (2004).
183. Xe NMR lineshapes in channels of peptide molecular crystals, I. Moudrakovski, D. V. Soldatov, J. A. Ripmeester, D. N. Sears, and C. J. Jameson, Proc. Natl. Acad. Sci., U. S. A., 101, 17924-17929 (2004).
185. Intermolecular hyperfine tensor for Xe@O2. Density and temperature dependence of Xe chemical shifts in oxygen gas, L. Vukovic, C. J. Jameson, and D. N. Sears, Mol. Phys. 104, 1217-1225 (2006).
191. Diastereomeric Xe chemical shifts in tethered cryptophane cages, E. J. Ruiz, D. N. Sears, A. Pines, and C. J. Jameson, J. Am. Chem. Soc. 128, 16980-16988 (2006).

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