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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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.
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.
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.
S
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.
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.
R
P. Piecuch, Wloch, M., and Verandas, A. J. C., “Renormalized Coupled-Cluster Methods: Theoretical Foundations and Application to Potential Function of Water”, in Progress in Theoretical Chemistry and Physics, vol. 16, no. Part 1, 2007, pp. 63-121.
N
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, 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, 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.
L
P. Piecuch, Gour, J. R., and Wloch, M., “Left-Eigenstate Completely Renormalized Equation-of-motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison with Electron-Attached and ionized Approaches”, International Journal of Quantum Chemistry, vol. 109, no. 14, pp. 3268-3304, 2009.
E
M. Wloch, Gour, J. R., and Piecuch, P., “Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open- Shell Systems: A Benchmark Study”, The Journal of Physical Chemistry A, vol. 111, no. 44, pp. 11359-11382, 2007.
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.
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, 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.
C
G. Hagen, Papenbrock, T., Dean, D. J., Schwenk, A., NHogga, A., Wloch, M., and Piecuch, P., “Coupled-Cluster Theory for Three-Body Hamiltonians”, Physical Review C, vol. 76, no. 3, p. 11 pages, 2007.
J. R. Gour, Piecuch, P., Hjorth-Jensen}, M. {, Wloch, M., and Dean, D. J., “Coupled-cluster calculations for valence systems around O16”, Physical Review C, vol. 74, p. 024310, 2006.
P. Piecuch, Gour, J. R., Hjorth-Jensen}, M. {, Wloch, M., and Dean, D. J., “Coupled-Cluster Calculations for Valence Systems around 16 O”, Physical Review C, vol. 74, no. 2, p. 18 pages, 2006.
M. Horoi, Gour, J. R., Wloch, M., Lodriguito, M. D., Brown, B. A., and Piecuch, P., “Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei”, Physical Review Lettters, vol. 98, no. 11, p. 4 pages, 2007.
T. Papenbrock, Dean, D. J., Gour, J. R., Hagen, G., Hjorth-Jensen}, M. {, and Wloch, M., “Coupled Cluster Theory for Nuclei”, International Journal of Modern Physics B, vol. 20, no. 30-31, pp. 5338-5345, 2006.
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, 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.
J. Zheng, Gour, J. R., Lutz, J. J., Wloch, M., Piecuch, P., and Truhlar, D. G., “A Comparative Assessment of the Perturbative and Renormalized Coupled Cluster Theories with a Non-iterative Treatment of Triple Excitations for Thermochemical Kinetics, Including a Study of Basis Set and Core Correlation E”, The Journal of Chemical Physics, vol. 128, no. 4, 2008.
B
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.
A
J. Zheng, Gour, J. R., Lutz, J. J., Wloch, M., Piecuch, P., and Truhlar, D. G., “Application of Renormalized Coupled- Cluster Methods to Potential Function of Water”, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (THEORETICA CHIMICA ACTA), vol. 120, no. 1-3, pp. 59-78, 2008.
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.

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