You are here

Publications

Found 24 results
Filters: Author is T. L. Windus  [Clear All Filters]
2013
A. Devarajan, Markutsya, S., Lamm, M. H., Cheng, X. L., Smith, J. C., Baluyut, J. Y., Kholod, Y., Gordon, M. S., and Windus, T. L., Ab Initio Study of Molecular Interactions in Cellulose I alpha, Journal of Physical Chemistry B, vol. 117, pp. 10430-10443, 2013.
J. S. Boschen, Theis, D., Ruedenberg, K., and Windus, T. L., Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C-2, Theoretical Chemistry Accounts, vol. 133, p. 1425, 2013.
A. Gaenko, Windus, T. L., Sosonkina, M., and Gordon, M. S., Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method, Journal of Chemical Theory and Computation, vol. 9, pp. 222-231, 2013.
S. Markutsya, Devarajan, A., Baluyut, J. Y., Windus, T. L., Gordon, M. S., and Lamm, M. H., Evaluation of coarse-grained mapping schemes for polysaccharide chains in cellulose, Journal of Chemical Physics, vol. 138, p. 214108, 2013.
K. Manna, Everett, W. C., Schoendorff, G., Ellern, A., Windus, T. L., and Sadow, A. D., Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes, Journal of the American Chemical Society, vol. 135, pp. 7235-7250, 2013.
K. Yan, Schoendorff, G., Upton, B. M., Ellern, A., Windus, T. L., and Sadow, A. D., Intermolecular beta-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds, Organometallics, vol. 32, pp. 1300-1316, 2013.