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.

Export 551 results:
Author Title Type [ Year(Asc)]
Filters: Author is Piotr Piecuch  [Clear All Filters]
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.
A. J. C. Varandas and Piecuch, P., “Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry”, Chemical Physics Letters, vol. 430, no. 4-6, pp. 448-453, 2006.
P. Piecuch and Kinal, A., “Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study”, The Journal of Physical Chemistry, vol. 110, no. 2, pp. 367-378, 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.
P. - D. Fan and Piecuch, P., “The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods”, Advances in Quantum Chemistry, vol. 51, pp. 1-57, 2006.
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.
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, 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.
P. Piecuch and McGuire}, M. J. {, “Balancing Dynamic and Non-Dynamic Correlation for Diradical and Aromatic Transition States: A Renormalized Coupled-Cluster Study of the Cope Rearrangement of 1,5-Hexadiene”, Journal of the American Chemical Society, vol. 127, no. 8, pp. 2608-2614, 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, Nangia, S., Truhlar, D. G., and McGuire}, M. J. {, “Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-the-Motion Coupled-Cluster Method with Multi-Reference Quasi-Degenerate Perturbation Theory Near a Conical”, Journal of Chemical Physics A, vol. 109, no. 51, pp. 11643-11646, 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 and Sherrill, C. D., “A Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks”, Journal of Chemical Physics, vol. 122, no. 12, 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 and Kowalski, K., “Extensive Generalization of Renormalized Coupled-Cluster Methods”, The Journal of Chemical Physics, vol. 122, no. 7, 2005.
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, 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.

Pages