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.
“Coupled-Cluster Calculations for Valence Systems around 16 O”, Physical Review C, vol. 74, no. 2, p. 18 pages, 2006.
, “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.
“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.
, “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.
, “Experimental and Theoretical UV Characterizations of Acetyloacetone and its Isomers”, The Journal of Physical Chemistry A, vol. 110, no. 11, pp. 3920-3926, 2006.
, “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.
, “Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry”, Chemical Physics Letters, vol. 430, no. 4-6, pp. 448-453, 2006.
, “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.
, “Half-life and spin of 60Mng”, PHYSICAL REVIEW C, vol. 73, no. 4, 2006.
, “Half-life and spin of 60Mng”, Physical Review C, vol. 73, no. 4, p. 044322, 2006.
, “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.
, “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.
, “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.
, “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.
, “Non-iterative Coupled-Cluster Methods for Excited Electronic States”, in Progress in Theoretical Chemistry and Physics, vol. 15, 2006, pp. 45-106.
, “Shell model analysis of the 56Ni spectrum in the full pf model space”, PHYSICAL REVIEW C, vol. 73, no. 6, 2006.
, “Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals”, Chemical Physics Letters, vol. 418, pp. 467–474, 2006.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled-Cluster Method”, The Journal of Chemical Physics, vol. 127, no. 17, p. 6 pages, 2007.
, “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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