Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ...
The Journal of chemical physics 152 (15), 2020
1168 2020 An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations S Li, J Shen, W Li, Y Jiang
The Journal of chemical physics 125 (7), 2006
185 2006 The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ...
The journal of physical chemistry letters 11 (20), 8922-8929, 2020
152 2020 Converging high-level coupled-cluster energetics by Monte Carlo sampling and moment expansions JE Deustua, J Shen, P Piecuch
Physical review letters 119 (22), 223003, 2017
106 2017 Photoluminescence, photophysics, and photochemistry of the JR Reimers, J Shen, M Kianinia, C Bradac, I Aharonovich, MJ Ford, ...
Physical Review B 102 (14), 144105, 2020
102 2020 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 Shen, P Piecuch
The Journal of chemical physics 138 (19), 2013
99 2013 Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods J Shen, P Piecuch
Chemical Physics 401, 180-202, 2012
96 2012 Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions JE Deustua, I Magoulas, J Shen, P Piecuch
The Journal of Chemical Physics 149 (15), 2018
87 2018 Combining active-space coupled-cluster methods with moment energy corrections via the CC (P; Q) methodology, with benchmark calculations for biradical transition states J Shen, P Piecuch
The Journal of chemical physics 136 (14), 2012
85 2012 Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P ;Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical … J Shen, P Piecuch
Journal of Chemical Theory and Computation 8 (12), 4968-4988, 2012
70 2012 Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for … T Fang, J Shen, S Li
The Journal of chemical physics 128 (22), 2008
55 2008 Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P ;Q ) methodology: connected quadruple excitations NP Bauman, J Shen, P Piecuch
Molecular Physics 115 (21-22), 2860-2891, 2017
52 2017 Application of the CC(P ;Q ) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer I Magoulas, NP Bauman, J Shen, P Piecuch
The Journal of Physical Chemistry A 122 (5), 1350-1368, 2018
45 2018 Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic … J Shen, T Fang, S Li, Y Jiang
The Journal of Physical Chemistry A 112 (48), 12518-12525, 2008
44 2008 Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn 0, ± 1 , n = 1–7 K Duanmu, O Roberto-Neto, FBC Machado, JA Hansen, J Shen, ...
The Journal of Physical Chemistry C 120 (24), 13275-13286, 2016
43 2016 Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations JE Deustua, SH Yuwono, J Shen, P Piecuch
The Journal of chemical physics 150 (11), 2019
38 2019 Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states J Shen, S Li
The Journal of chemical physics 131 (17), 2009
38 2009 Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled … SJ Stoneburner, J Shen, AO Ajala, P Piecuch, DG Truhlar, L Gagliardi
The Journal of chemical physics 147 (16), 2017
35 2017 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 … J Shen, P Piecuch
Molecular Physics 112 (5-6), 868-885, 2014
35 2014 The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures F Zahariev, P Xu, BM Westheimer, S Webb, J Galvez Vallejo, A Tiwari, ...
Journal of Chemical Theory and Computation 19 (20), 7031-7055, 2023
30 2023 
Piotr PiecuchUniversity Distinguished Professor and MSU Research Foundation Professor, Michigan State UniversityAdresse e-mail validée de chemistry.msu.edu