2020-Present

  • S.H. Yuwono, I. Magoulas, and P. Piecuch, "Quantum Computation Solves a Half-Century-Old Enigma: Elusive Vibrational States of Magnesium Dimer Found," Sci. Adv. 6, eaay4058 (2020).
  • G.M.J. Barca, C. Bertoni, L. Carrington, D. Datta, N. De Silva, J.E. Deustua, D.G. Fedorov, J.R. Gour, A.O. Gunina, E. Guidez, T. Harville, S. Irle, J. Ivanic, K. Kowalski, S.S. Leang, H. Li, W. Li, J.J. Lutz, I. Magoulas, J. Mato, V. Mironov, H. Nakata, B.Q. Pham, P. Piecuch, D. Poole, S.R. Pruitt, A.P. Rendell, L.B. Roskop, K. Ruedenberg, T. Sattasathuchana, M.W. Schmidt, J. Shen, L. Slipchenko, M. Sosonkina, V. Sundriyal, A. Tiwari, J.L.G. Vallejo, B. Westheimer, M. Włoch, P. Xu, F. Zahariev, and M.S. Gordon, "Recent Developments in the General Atomic and Molecular Electronic Structure System," J. Chem. Phys. 152, 154102-1 - 154102-26 (2020) [Special Topic Collection "Electronic Structure Software"; invited contribution].
  • K.A. O'Hearn, M.W. Swift, J. Liu, I. Magoulas, P. Piecuch, A.C.T. van Duin, H.M. Aktulga, and Y. Qi, "Optimization of the Reax Force Field for Lithium Dioxide using a High Fidelity Charge Model," J. Chem. Phys. 153, 084107-1 - 084107-10 (2020) [Special Topic Collection "Classical Molecular Dynamics (MD) Simulations: Codes, Algorithms, Force Fields, and Applications"; invited contribution].
  • J. Lahiri, M. Moemeni, I. Magoulas, S.H. Yuwono, J. Kline, B. Borhan, P. Piecuch, J.E. Jackson, G.J. Blanchard, and M. Dantus, "Steric Effects in Light-Induced Solvent Proton Abstraction," Phys. Chem. Chem. Phys. 22, 19613-19622 (2020).
  • S.H. Yuwono, A. Chakraborty, J.E. Deustua, J.Shen, and P. Piecuch, "Accelerating Convergence of Equation-of-Motion Coupled-Cluster Computations Using the Semi-Stochastic CC(P;Q) Formalism," Mol. Phys. 118, e1817592 (2020), 17 pages [Special Issue in Honour of Professor Jürgen Gauss; invited contribution, in response to an invitation issued to P. Piecuch].
  • J.R. Reimers, J. Shen, M. Kianinia, C. Bradac, I. Aharonovich, M.J. Ford, and P. Piecuch, "Photoluminescence, Photophysics, and Photochemistry of the VB- Defect in Hexagonal Boron Nitride," Phys. Rev. B 102, 144105-1 - 144105-17 (2020).
  • J.J. Eriksen, T.A. Anderson, J.E. Deustua, K. Ghanem, D. Hait, M.R. Hoffmann, S. Lee, D.S. Levine, I. Magoulas, J. Shen, N.M. Tubman, K.B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G.K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S.L. Ten-no, C.J. Umrigar, and J. Gauss, "The Ground State Electronic Energy of Benzene," J. Phys. Chem. Lett. 11, 8922-8929 (2020).
  • J. Lahiri, M. Moemeni, J. Kline, I. Magoulas, S.H. Yuwono, M. Laboe, J. Shen, B. Borhan, P. Piecuch, J.E. Jackson, G.J. Blanchard, and M. Dantus, "Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer," J. Chem. Phys. 153, 224301-1 - 224301-14 (2020).
  • J.E. Deustua, J. Shen, and P. Piecuch, "High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons," J. Chem. Phys. 154, 124103-1 - 124103-25 (2021).
  • I. Magoulas, K. Gururangan, P. Piecuch, J.E. Deustua, and J. Shen, "Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?," J. Chem. Theory Comput. 17, 4006-4027 (2021).
  • J. Lahiri, S.H. Yuwono, I. Magoulas, M. Moemeni, B. Borhan, G.J. Blanchard, P. Piecuch, and M. Dantus, "Controlling Quantum Interference between Virtual and Dipole Two-Photon Optical Excitation Pathways Using Phase-Shaped Laser Pulses," J. Phys. Chem. A 125, 7534-7544 (2021).
  • J. Shen and P. Piecuch, "Double Electron-Attachment Equation-of-Motion Coupled-Cluster Methods with up to 4-particle-2-hole Excitations: Improved Implementation and Application to Singlet-Triplet Gaps in ortho-, meta-, and para-Benzyne Isomers," Mol. Phys. 119, e1966534 (2021), 18 pages [Special Issue in Honour of Professor John F. Stanton (John Stanton Special Issue: Theory Meets Experiment); invited contribution, in response to an invitation issued to P. Piecuch].
  • W. Park, J. Shen, S. Lee, P. Piecuch, M. Filatov, and C.H. Choi, "Internal Conversion between Bright (11Bu+) and Dark (21Ag-) States in s-trans-Butadiene and s-trans-Hexatriene," J. Phys. Chem. Lett. 12, 9720-9729 (2021).
  • K. Gururangan, J.E. Deustua, J. Shen, and P. Piecuch, "High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction," J. Chem. Phys. 155, 174114-1 - 174114-14 (2021).
  • B.A. Capistran, S.H. Yuwono, M. Moemeni, S. Maity, A. Vahdani, B. Borhan, J.E. Jackson, P. Piecuch, M. Dantus, and G.J. Blanchard, "Excited State Dynamics of a Substituted Fluorene Derivative. The Central Role of Hydrogen Bonding Interactions with the Solvent," J. Phys. Chem. B 125, 12242-12253 (2021).
  • B.A. Capistran, S.H. Yuwono, M. Moemeni, S. Maity, A. Vahdani, B. Borhan, J.E. Jackson, P. Piecuch, M. Dantus, and G.J. Blanchard, "Intramolecular Relaxation Dynamics Mediated by Solvent-Solute Interactions of Substituted Fluorene Derivatives. Solute Structural-Dependence," J. Phys. Chem. B 125, 12486-12499 (2021).
  • I. Magoulas, J. Shen, and P. Piecuch, "Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters," Mol. Phys. 120, e2057365 (2022), 30 pages [Special Issue in Memory of Professor Lutosław Wolniewicz (L. Wolniewicz Special Issue); invited contribution, in response to an invitation issued to P. Piecuch].
  • W. Park, J. Shen, S. Lee, P. Piecuch, T. Joo, M. Filatov (Gulak), and C.H. Choi, "Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process," J. Phys. Chem. C 126, 14976-14985 (2022).
  • A. Chakraborty, S.H. Yuwono, J.E. Deustua, J. Shen, and P. Piecuch, "Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals," J. Chem. Phys. 157, 134101-1 - 134101-23 (2022) [Special Topic Collection "Nature of the Chemical Bond"; invited contribution, in response to an invitation issued to P. Piecuch].
  • A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cancés, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H.J.A. Jensen, E.R. Johnson, R.O. Jones, M. Kaupp, A.M. Köster, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, J. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesołowski, X. Xu, and W. Yang, "DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science," Phys. Chem. Chem. Phys. 24, 28700-28781 (2022) [PCCP Perspective, Themed Collection PCCP Reviews; invited contribution].
  • J. Stamm, S. Li, B. Jochim, S.H. Yuwono, S.S. Priyadarsini, P. Piecuch, and M. Dantus, "Femtosecond Intramolecular Rearrangement of the CH3NCS Radical Cation," J. Chem. Phys. 157, 214304-1 - 214304-8 (2022).
  • F. Zahariev, P. Xu, B.M. Westheimer, S. Webb, J.G. Vallejo, A. Tiwari, V. Sundriyal, M. Sosonkina, J. Shen, G. Schoendorff, M. Schlinsog, T. Sattasathuchana, K. Ruedenberg, L.B. Roskop, A.P. Rendell, D. Poole, P. Piecuch, B.Q. Pham, V. Mironov, J. Mato, S. Leonard, S.S. Leang, J. Ivanic, J. Hayes, T. Harville, K. Gururangan, E. Guidez, I.S. Gerasimov, C. Friedl, K.N. Ferreras, G. Elliott, D. Datta, D. Del Angel Cruz, L. Carrington, C. Bertoni, G.M.J. Barca, M. Alkan, and M.S. Gordon, "The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures," J. Chem. Theory Comput. 19, 7031-7055 (2023) [Special Issue "Electronic Structure Theory Packages of Today and Tomorrow"; invited contribution].
  • K. Gururangan and P. Piecuch, "Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions," J. Chem. Phys. 159, 084108-1 - 084108-16 (2023).
  • J. Stamm, S.S. Priyadarsini, S. Sandhu, A. Chakraborty, J. Shen, S. Kwon, J. Sandhu, C. Wicka, A. Mehmood, B.G. Levine, P. Piecuch, and M. Dantus, "H3+ Formation from Methyl Halogens and Pseudohalogens: Experiment, Theory, and Governing Factors," Nat. Commun., resubmitted after revision (2024).
  • S.S. Priyadarsini, K. Gururangan, J. Shen, and P. Piecuch, "The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study," J. Phys. Chem. A, submitted (2024); in revision [Virtual Special Issue in honor of Professor Gustavo E. Scuseria ("Gustavo Scuseria Festschrift"); invited contribution; in response to an invitation issued to P. Piecuch]; arXiv:2405.15864.