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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Author Title Type [ Year

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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.

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.

Coupled-Cluster Theory for Nuclei, vol. 20. Nova Publishers, 2006.

T. Almeida and Jaberi, F. A., “Direct Numerical Simulations of a Planar Jet Laden with Evaporating Droplets”, International Journal of Heat and Mass Transfer, vol. 49, no. 13-14, pp. 2113-2123, 2006.

J. R. Gour and Piecuch, P., “Efficient Formulation and Computer Implementation of the Active-Space Electron-Attached and Ionized Equation-of-Motion Coupled-Cluster Methods”, Journal of Chemical Physics, vol. 125, no. 23, p. 17 pages, 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.

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.

S. D. Mahanti and Jha, S. S., “The ground state of chargeless fermions with finite magnetic moment”, Journal of Physics A: Mathematical and General, vol. 39, no. 6, pp. 1239–1249, 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. - D. Fan and Piecuch, P., “Intriguing Accuracies of the Exponential Wave Function Expansions Exploiting Finite Two-Body Correlation Operators in Calculations for Many-Electron Systems”, Journal of Molecular Structure: THEOCHEM, vol. 768, no. 1-3, pp. 3-16, 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.

S. Tanizaki and Feig, M., “Molecular Dynamics Simulations of Large Integral Membrane Proteins with an Implicit Membrane Model”, The Journal of Physical Chemistry B, vol. 110, pp. 548–556, 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.

M. Horoi, Brown, B. A., Otsuka, T., Honma, M., and Mizusaki, T., “Shell model analysis of the 56Ni spectrum in the full pf model space”, PHYSICAL REVIEW C, vol. 73, no. 6, 2006.

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.

2007

Y. Ohtsuka, Piecuch, P., Gour, J. R., Ehara, M., and Nakatsuji, H., “Active-Space Symmetry-Adapted-Cluster Configuration-Interaction and Equation-of-Motion Cluster Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals”, The Journal of Chemical Physics, vol. 126, no. 16, p. 28 pages, 2007.

Y. Ge, Gordon, M. S., and Piecuch, P., “Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled-Cluster Method”, The Journal of Chemical Physics, vol. 127, no. 17, p. 6 pages, 2007.

A. Kinal and Piecuch, P., “Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study”, Journal of Physical Chemistry A, vol. 111, no. 4, pp. 734-742, 2007.

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