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.
“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.
, “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.
, “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.
, “Extensive Generalization of Renormalized Coupled-Cluster Methods”, The Journal of Chemical Physics, vol. 122, no. 7, 2005.
, “Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry”, Chemical Physics Letters, vol. 430, no. 4-6, pp. 448-453, 2006.
, “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.
, “Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Approaches”, The Journal of Chemical Physics, vol. 131, no. 11, 2009.
, “Low-Lying Valence Excited States of CNC, C₂N, N₃ and NCO Studied Using the Electron-Attached and Ionized Symmetry-Adapted Cluster Configuration-Interaction and Equation-of-Motion Coupled-Cluster Methodologies”, Molecular Physics, vol. 107, no. 8-12, pp. 871-880, 2009.
, “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.
, “Method of Moments for the Continuous Transition Between the Brillouin-Wigner-Type and Rayleigh-Schrodinger-Type Multireference Coupled Cluster Theories”, Molecular Physics, vol. 107, no. 08-12, pp. 1209-1221, 2009.
, “Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states”, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, vol. 112, pp. 349–393, 2004.
, “Multi-level Extension of the Cluster-In-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Moller-Plesset Perturbation Theories”, Journal of Physical Chemistry A, vol. 114, no. 24, pp. 6721-6727, 2010.
, “New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking”, in Electron Correlation Methodology, vol. 958, Washington, DC: American Chemical Sociegy, 2007.
, “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.
, “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.
, “Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry”, Nuclear Physics A, vol. 752, pp. 299-308, 2005.
, “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.
, “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.
, “Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals”, Chemical Physics Letters, vol. 418, pp. 467–474, 2006.
, “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.
, “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.
, “Thermochemical Kinetics for Multi-reference Systems: Addition Reactions of Ozone”, Journal of Physical Chemistry A, vol. 113, no. 19, pp. 5786-5799, 2009.
, “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.
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