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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2006
P. Piecuch, Coussan, S., Ferro, Y., Trivella, A., Roubin, P., Wieczorek, R., Manca, C., Kowalski, K., Wloch, M., Kucharski, S., and Musial, M., Experimental and Theoretical UV Characterizations of Acetyloacetone and its Isomers, The Journal of Physical Chemistry A, vol. 110, no. 11, pp. 3920-3926, 2006.
P. Piecuch, Gour, J. R., and Wloch, M., Extension of the Active-Space Equation-of- Motion Coupled-Cluster Methods to Radical Systems: The EA-EOMCCSDt and IPEOMCCSDt Approaches, International Journal of Quantum Chemistry, vol. 106, no. 14, pp. 2854-2874, 2006.
S. N. Liddick, Mantica, P. F., Brown, B. A., Carpenter, M. P., Davies, A. D., Horoi, M., Janssens, R. V. F., Morton, A. C., Mueller, W. F., Pavan, J., Schatz, H., Stolz, A., Tabor, S. L., Tomlin, B. E., and Wiedeking, M., Half-life and spin of 60Mng, Physical Review C, vol. 73, no. 4, p. 044322, 2006.
S. N. Liddick, Mantica, P. F., Brown, B. A., Carpenter, M. P., Davies, A. D., Horoi, M., Janssens, R. V. F., Morton, A. C., Mueller, W. F., Pavan, J., Schatz, H., Stolz, A., Tabor, S. L., Tomlin, B. E., and Wiedeking, M., Half-life and spin of 60Mng, PHYSICAL REVIEW C, vol. 73, no. 4, 2006.
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, Wloch, M., Lodriguito, M., and Gour, J. R., Non-iterative Coupled-Cluster Methods for Excited Electronic States, in Progress in Theoretical Chemistry and Physics, vol. 15, 2006, pp. 45-106.
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, 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.
C. J. Cramer, Wloch, M., Piecuch, P., Puzzarini, C., and Gagliardi, L., Theoretical Models on the Cu2O2 Torture Track. Mechanistic Implications for Oxytyrosinase and Small-molecule Analogs, The Journal of Physical Chemistry A, vol. 110, pp. 1991–2004, 2006.
P. Piecuch, Wloch, M., Logriguito, M. D., and Gour, J. R., Two New Classes of Non-Iterative Coupled-Cluster Methods Derived from the Method of Moments of Coupled-Cluster Equations, Molecular Physics, vol. 104, no. 13 & 14, pp. 2149-2172, 2006.
2005
M. Włoch, Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Piecuch, P., Ab Initio Coupled-Cluster Study of 16O, Physical Review Letters, vol. 94, no. 21, p. 212501, 2005.
P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., and Papenbrock, T., Ab Initio Coupled-Cluster Study of O, Physical Review Letters, vol. 94, 2005.
P. Piecuch, Kowalski, K., Hirata, S., Wloch, M., and Windus, T. L., Active-Space Coupled-Cluster Study of Electronic States of Be 3, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.
P. Piecuch, Kowalski, K., Hirata, S., Wloch, M., and Windus, T. L., Active-Space Coupled-Cluster Study of Electronic States of Be 3, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.
P. Piecuch, Gour, J. R., and Wloch, M., Active-Space Equation-of=Motion Coupled-Cluster Methods for Excited States of Radicals and Other Open-Shell Systems: EA-EOMCCSDt and IP-EOMCCSDt, Journal of Chemical Physics, vol. 123, no. 13, p. 14 pages, 2005.
J. R. Gour, Piecuch, P., and Wloch, M., Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: {EA-EOMCCSDt} and {IP-EOMCCSDt}, The Journal of Chemical Physics, vol. 123, no. 13, pp. 134113–14, 2005.
P. Piecuch, Wloch, M., Gour, J. R., Dean, D. J., Hjorth-Jensen}, M. {, and Papenbrock, T., Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open-Shell Nuclei, American Institute of Physics, vol. 777. American Institute of Physics, Melville, NY, pp. 28-45, 2005.
P. Piecuch, Chaudhuri, R. K., Freed, K. F., Hose, G., Kowalski, K., Wloch, M., Chattopadhyay, S., Mukherjee, D., Rolik, R., Szabados, A., Toth, G., and Surjan, P. R., Comparison of Low-Order Multireference Many-Body Perturbation Theories, Journal of Chemical Physics, vol. 122, no. 13, p. 9 pages, 2005.
P. Piecuch, Dean, D. J., Jhorth-Jensen, M., Kowalski, K., Papenbrock, T., and Wloch, M., Coupled Cluster Approaches to Nuclei, Ground States and Excited States, Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics. Paestum, Italy, 2005.
P. Piecuch, Wloch, M., Gour, J. R., and Kowalski, K., Extension of Renormalized Coupled-Cluster Methods Including Triple Excitations to Electronic States of Open-Shell Molecules, The Journal of Chemical Physics, vol. 122, no. 21, 2005.
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.
P. Piecuch and Wloch, M., Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian, The Journal of Chemical Physics, vol. 123, no. 22, pp. 224105–10, 2005.

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