Publications

The following are publications made possible by iCER resources. MSU faculty that would like to highlight the output of their research that's benefited from iCER resources are invited to contact us.

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Journal Article
K. Chang, Kim, E., Weck, P. F., and Tománek, D., Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: A first-principles study, J. Chem. Phys., vol. 134, p. 214501, 2011.
C. T. Richardson, Baldwin, J. A., Ferland, G. J., Loh, E. D., Kuehn, C. A., Fabian, A. C., and Salomé, P., The nature of the H₂-emitting gas in the Crab nebula, \mnras, vol. 430, pp. 1257-1279, 2013.
P. Piecuch, Fan, {P. - D. }, and Kowalski, K., Noniterative Corrections to Extended Coupled-Cluster Energies Employing the Generalized Method of Moments of Coupled-Cluster Equations, Molecular Physics, vol. 103, no. 15 & 16, pp. 2191-2213, 2005.
P. Piecuch, Lodriguito, M. D., Kowalski, K., and Wloch, M., Non-Iterative Coupled- Cluster Methods Employing Multi-Reference Perturbation Theory Wave Functions, Journal of Molecular Structure: THEOCHEM, vol. 771, no. 1-3, pp. 89-104, 2006.
P. Piecuch, Dean, D. J., Gour, J. R., Hagen, G., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Wloch, M., Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry, Nuclear Physics A, vol. 752, pp. 299-308, 2005.
M. Kulke and Vermaas, J. V., Reversible Unwrapping Algorithm for Constant-Pressure Molecular Dynamics Simulations, Journal of Chemical Theory and Computation, vol. 18, no. 10, pp. 6161 - 6171, 2022.
A. Tomic, Rak, Z., Veazey, J., Malliakas, C., Mahanti, S. D., Kanatzidis, M., and Tessmer, S., Scanning tunneling microscopy study of the CeTe3 charge density wave, Physical Review B, vol. 79, no. 8, 2009.
R. J. Woods, Barrick, J. E., Cooper, T. F., Shrestha, U., Kauth, M. R., and Lenski, R. E., Second-order selection for evolvability in a large Escherichia coli population, Science, vol. 331, pp. 1433-1436, 2011.
R. J. Woods, Barrick, E., Cooper, T. F., Shrestha, U., Kauth, M. R., and Lenski, R. E., Second-order selection for evolvability in a large Escherichia coli population, Science, vol. 331, 2011.
T. Fujimori, Urita, K., Tomanek, D., Ohba, T., Moriguchi, I., Endo, M., and Kaneko, K., Selective probe of the morphology and local vibrations at carbon nanoasperities, J. Chem. Phys., vol. 136, p. 064505, 2012.
H. L. Crawford, Fallon, P., Macchiavelli, A. O., Clark, R. M., Brown, B. A., Tostevin, J. A., Bazin, D., Aoi, N., Doornenbal, P., Matsushita, M., Scheit, H., Steppenbeck, D., Takeuchi, S., Baba, H., Campbell, C. M., Cromaz, M., Ideguchi, E., Kobayashi, N., Kondo, Y., Lee, G., Lee, I. Y., Lee, J., Li, K., Michimasa, S., Motobayashi, T., Nakamura, T., Ota, S., Paschalis, S., Petri, M., Sako, T., Sakurai, H., Shimoura, S., Takechi, M., Togano, Y., Wang, H., and Yoneda, K., Shell and Shape Evolution at N=28: The 40Mg Ground State, PHYSICAL REVIEW C, vol. 80, 2014.
H. L. Crawford, Fallon, P., Macchiavelli, A. O., Clark, R. M., Brown, B. A., Tostevin, J. A., Bazin, D., Aoi, N., Doornenbal, P., Matsushita, M., Scheit, H., Steppenbeck, D., Takeuchi, S., Baba, H., Campbell, C. M., Cromaz, M., Ideguchi, E., Kobayashi, N., Kondo, Y., Lee, G., Lee, I. Y., Lee, J., Li, K., Michimasa, S., Motobayashi, T., Nakamura, T., Ota, S., Paschalis, S., Petri, M., Sako, T., Sakurai, H., Shimoura, S., Takechi, M., Togano, Y., Wang, H., and Yoneda, K., Shell and Shape Evolution at N=28: The 40Mg Ground State, PHYSICAL REVIEW C, vol. 80, 2014.
P. Piecuch, Wloch, M., Gour, J. R., and Kinal, A., Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals, Chemical Physics Letters, vol. 418, pp. 467–474, 2006.
C. J. Cramer, Gour, J. R., Kinal, A., Wloch, M., Piecuch, P., Shahi, A. R. M., and Gagliardi, L., Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Diozygen Complexes, The Journal of Physical Chemistry, vol. 112, no. 16, pp. 3754-3767, 2008.
J. Zhang, Feng, Y., Ishiwata, H., Miyata, Y., Kitaura, R., Dahl, J. E. P., Carlson, R. M. K., Shinohara, H., and Tománek, D., Synthesis and Transformation of Linear Adamantane Assemblies inside Carbon Nanotubes, ACS Nano, vol. 6, pp. 8674–8683, 2012.
C. J. Cramer, Kinal, A., Wloch, M., Piecuch, P., and Gagliardi, L., Theoretical Characterization of End-on and Side-on Peroxide Coordination in Ligated Cu2O2 Models, The Journal of Physical Chemistry A, vol. 110, no. 40, pp. 11557-11568, 2006.
P. Piecuch, Olson, R. M., Varganov, S., Gordon, M. S., Chretien, S., Metiu, H., Kowalski, K., Kucharski, S. A., and Musial, M., Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters, Journal of the American Chemical Society, vol. 127, no. 3, pp. 1049-1052, 2005.
P. Piecuch, Olson, R. M., Varganov, S., Gordon, M. S., Chretien, S., Metiu, H., Kowalski, K., Kucharski, S. A., and Musial, M., Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters, Journal of the American Chemical Society, vol. 127, no. 3, pp. 1049-1052, 2005.

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