2010-2019

  • W. Li and P. Piecuch, "Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller-Plesset Perturbation Theories," J. Phys. Chem. A 114, 6721-6727 (2010).
  • W. Li and P. Piecuch, "Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and its Application to Local Coupled-Cluster Approach with Singles and Doubles," J. Phys. Chem. A 114, 8644-8657 (2010) [special issue in honor of Professor Klaus Ruedenberg, invited contribution, in response to an invitation issued to P. Piecuch].
  • P. Arora, W. Li, P. Piecuch, J.W. Evans, M. Albao, and M.S. Gordon, "Diffusion of Atomic Oxygen on the Si(100) Surface," J. Phys. Chem. C 114, 12649-12658 (2010).
  • J.R. Gour, P. Piecuch, and M. Włoch, "Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster and Quantum Monte Carlo Results for the Low-Lying Electronic States of Methylene," Mol. Phys. 108, 2633-2646 (2010) [special issue entitled "Proceedings of Molecular Quantum Mechanics 2010: An International Conference in Honour of Professor Henry F. Schaefer III"; invited contribution, in response to an invitation issued to P. Piecuch].
  • P. Piecuch, "Active-Space Coupled-Cluster Methods," Mol. Phys. 108, 2987-3015 (2010) [special issue entitled "Electrons, Molecules, Solids, and Biosystems: Fifty Years of the Quantum Theory Project"; invited contribution].
  • G. Fradelos, J.J. Lutz, T.A. Wesołowski, P. Piecuch, and M. Włoch, "Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies," J. Chem. Theory Comput. 7, 1647-1666 (2011).
  • J.A. Hansen, P. Piecuch, J.J. Lutz, and J.R. Gour, "Geometries and Adiabatic Excitation Energies of the Low-Lying Valence States of CNC, C2N, N3, and NCO Studied with the Electron-Attached and Ionized Equation-of-Motion Coupled-Cluster Methodologies," Phys. Scr. 84, 028110 (2011) (17pp) [special CAMOP-Molec2010 issue of Physica Scripta dedicated to the 18th European Conference on Dynamics of Molecular Systems (MOLEC-XVIII); invited contribution].
  • M. Ehara, P. Piecuch, J.J. Lutz, and J.R. Gour, "Symmetry-Adapted-Cluster Configuration-Interaction and Equation-of-Motion Coupled-Cluster Studies of Electronically Excited States of Copper Tetrachloride and Copper Tetrabromide Dianions," Chem. Phys. 399, 94-110 (2012) [special issue "New Trends in Atomic and Molecular Clusters" in honor of Professor Gerardo Delgado-Barrio; invited contribution, in response to an invitation issued to P. Piecuch].
  • G.R. Magoon, J. Aguilera-Iparraguirre, W.H. Green, J.J. Lutz, P. Piecuch, H.-W. Wong, and O.O. Oluwole, "Detailed Chemical Kinetic Modeling of JP-10 (exo-tetrahydrodicyclopentadiene) High Temperature Oxidation: Exploring the Role of Biradical Species in Initial Decomposition Steps," Int. J. Chem. Kin. 44, 179-193 (2012).
  • J. Shen and P. Piecuch, "Biorthogonal Moment Expansions in Coupled-Cluster Theory: Review of Key Concepts and Merging the Renormalized and Active-Space Coupled-Cluster Methods," Chem. Phys. 401, 180-202 (2012) [special issue "Recent Advances in Electron Correlation Methods and Applications" in honor of Professor Debashis Mukherjee; invited contribution, in response to an invitation issued to P. Piecuch].
  • J. Shen and P. Piecuch, "Combining Active-Space Coupled-Cluster Methods with Moment Energy Corrections via the CC(P;Q) Methodology, with Benchmark Calculations for Biradical Transition States," J. Chem. Phys. 136, 144104-1 - 144104-16 (2012).
  • S.A. Nedd, N.J. DeYonker, A.K. Wilson, P. Piecuch, and M.S. Gordon, "Incorporating a Completely Renormalized Coupled Cluster Approach into a Composite Method for Thermodynamic Properties and Reaction Paths," J. Chem. Phys. 136, 144109-1 - 144109-13 (2012).
  • P.M. Kozlowski, M. Kumar, P. Piecuch, W. Li, N.P. Bauman, J.A. Hansen, P. Lodowski, and M. Jaworska, "The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations," J. Chem. Theory Comput. 8, 1870-1894 (2012).
  • J. Shen and P. Piecuch, "Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems," J. Chem. Theory Comput. 8, 4968-4988 (2012) [special issue in honor of Professor H. Bernhard Schlegel, invited contribution, in response to an invitation issued to P. Piecuch].
  • K. Kornobis, N. Kumar, P. Lodowski, M. Jaworska, P. Piecuch, J.J. Lutz, B.M. Wong, and P.M. Kozlowski, "Electronic Structure of the S1 State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations," J. Comp. Chem. 34, 987-1004 (2013).
  • J. Shen and P. Piecuch, "Doubly Electron-Attached and Doubly Ionized Equation-of-Motion Coupled-Cluster Methods with 4-particle-2-hole and 4-hole-2-particle Excitations and their Active-Space Extensions," J. Chem. Phys. 138, 194102-1 - 194102-16 (2013).
  • P. Piecuch, J.A. Hansen, D. Staedter, S. Faure, and V. Blanchet, "Communication: Existence of the Doubly Excited State that Mediates the Photoionization of Azulene," J. Chem. Phys. 138, 201102-1 - 201102-4 (2013).
  • J.A. Hansen, P. Piecuch, and B.G. Levine, "Communication: Determining the Lowest-Energy Isomer of Au8: 2D, or not 2D," J. Chem. Phys. 139, 091101-1 - 091101-4 (2013).
  • J.A. Hansen, M. Ehara, and P. Piecuch, "Aerobic Oxidation of Methanol to Formic Acid on Au8-: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations," J. Phys. Chem. A 117, 10416-10427 (2013).
  • C.E.P. Bernardo, N.P. Bauman, P. Piecuch, and P.J. Silva, "Evaluation of Density Functional Methods on the Geometric and Energetic Descriptions of Species Involved in Cu+-Promoted Catalysis," J. Mol. Model. 19, 5457-5467 (2013).
  • S. Binder, P. Piecuch, A. Calci, J. Langhammer, P. Navrátil, and R. Roth, "Extension of Coupled-Cluster Theory with a Non-iterative Treatment of Connected Triply Excited Clusters to Three-Body Hamiltonians," Phys. Rev. C 88, 054319-1 - 054319-21 (2013).
  • J. Shen and P. Piecuch, "Doubly Electron-Attached and Doubly Ionised Equation-of-Motion Coupled-Cluster Methods with Full and Active-Space Treatments of 4-particle-2-hole and 4-hole-2-particle Excitations: The Role of Orbital Choices," Mol. Phys. 112, 868-885 (2014) [special issue entitled "Proceedings of Molecular Quantum Mechanics 2013: An International Conference in Honour of Professor Rodney J. Bartlett"; invited contribution, in response to an invitation issued to P. Piecuch].
  • J.J. Lutz and P. Piecuch, "Performance of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method in Calculations of Excited-State Potential Cuts of Water," Comput. Theor. Chem. 1040-1041, 20-34 (2014) [special issue entitled "Excited States: From Isolated Molecules to Complex Environments"; invited contribution, in response to an invitation issued to P. Piecuch].
  • N.P. Bauman, J.A. Hansen, M. Ehara, and P. Piecuch, "Communication: Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3-," J. Chem. Phys. 141, 101102-1 - 101102-5 (2014).
  • P. Piecuch, J.A. Hansen, and A.O. Ajala, "Benchmarking the Completely Renormalised Equation-of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies," Mol. Phys. 113, 3085-3127 (2015) [special issue in honour of Professor Sourav Pal; invited contribution, in response to an invitation issued to P. Piecuch].
  • J.A. Hansen, N.P. Bauman, J. Shen, W.T. Borden, and P. Piecuch, "Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone," Mol. Phys. 114, 695-708 (2016); published online on December 9, 2015.
  • K. Duanmu, O. Roberto-Neto, F.B.C. Machado, J.A. Hansen, J. Shen, P. Piecuch, and D.G. Truhlar, "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0,±1, n = 1-7," J. Phys. Chem. C 120, 13275-13286 (2016).
  • N.P. Bauman, J.A. Hansen, and P. Piecuch, "Coupled-Cluster Interpretation of the Photoelectron Spectrum of Ag3-," J. Chem. Phys. 145, 084306-1 - 084306-9 (2016).
  • G. Rasskazov, M. Nairat, I. Magoulas, V.V. Lozovoy, P. Piecuch, and M. Dantus, "Femtosecond Real-Time Probing of Reactions MMXVII: The Predissociation of Sodium Iodide in the A 0+ State," Chem. Phys. Lett. 683, 121-127 (2017) [the Zewail Memorial Issue; invited contribution, in response to an invitation issued to M. Dantus].
  • A.O. Ajala, J. Shen, and P. Piecuch, "Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle-One-Hole and Four-Particle-Two-Hole Excitations," J. Phys. Chem. A 121, 3469-3485 (2017) [special issue in honor of Professor Mark S. Gordon, invited contribution, in response to an invitation issued to P. Piecuch].
  • N.P. Bauman, J. Shen, and P. Piecuch, "Combining Active-Space Coupled-Cluster Approaches with Moment Energy Corrections via the CC(P;Q) Methodology: Connected Quadruple Excitations," Mol. Phys. 115, 2860-2891 (2017) [Special Issue in Honour of Professor Debashis Mukherjee; invited contribution, in response to an invitation issued to P. Piecuch].
  • E. Pastorczak, J. Shen, M. Hapka, P. Piecuch, and K. Pernal, "Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches," J. Chem. Theory Comput. 13, 5404-5419 (2017).
  • S.J. Stoneburner, J. Shen, A.O. Ajala, P. Piecuch, D.G. Truhlar, and L. Gagliardi, "Systematic Design of Active Spaces for Multi-Reference Calculations of Singlet-Triplet Gaps of Organic Diradicals, with Benchmarks against Doubly Electron-Attached Coupled-Cluster Data," J. Chem. Phys. 147, 164120-1 - 164120-12 (2017).
  • J.E. Deustua, J. Shen, and P. Piecuch, "Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions," Phys. Rev. Lett. 119, 223003-1 - 223003-5 (2017).
  • I. Magoulas, N.P. Bauman, J. Shen, and P. Piecuch, "Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer," J. Phys. Chem. A 122, 1350-1368 (2018) [special issue in honor of Professors Manuel Yáñez and Otilia Mó, invited contribution, in response to an invitation issued to P. Piecuch].
  • J.E. Deustua, I. Magoulas, J. Shen, and P. Piecuch, "Communication: Approaching Exact Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quantum Monte Carlo Wave Functions," J. Chem. Phys. 149, 151101-1 - 151101-6 (2018).
  • S.H. Yuwono, I. Magoulas, J. Shen, and P. Piecuch, "Application of the Coupled-Cluster CC(P;Q) Approaches to the Magnesium Dimer," Mol. Phys. 117, 1486-1506 (2019) [Special Memorial Issue in Honour of Professor Dieter Cremer; invited contribution, in response to an invitation issued to P. Piecuch].
  • J.E. Deustua, S.H. Yuwono, J. Shen, and P. Piecuch, "Communication: Accurate Excited-State Energetics by a Combination of Monte Carlo Sampling and Equation-of-Motion Coupled-Cluster Computations," J. Chem. Phys. 150, 111101-1 - 111101-7 (2019).
  • J. Lahiri, M. Moemeni, J. Kline, B. Borhan, I. Magoulas, S.H. Yuwono, P. Piecuch, J.E. Jackson, M. Dantus, and G.J. Blanchard, "Proton Abstraction Mediates Interactions Between the Super Photobase FR0-SB and Surrounding Alcohol Solvent," J. Phys. Chem. B 123, 8448-8456 (2019).