| Year |
Citation |
Score |
| 2023 |
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, ... ... Piecuch P, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379 |
0.301 |
|
| 2023 |
Gururangan K, Piecuch P. Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions. The Journal of Chemical Physics. 159. PMID 37610021 DOI: 10.1063/5.0162873 |
0.504 |
|
| 2022 |
Chakraborty A, Yuwono SH, Deustua JE, Shen J, Piecuch P. Benchmarking the semi-stochastic CC(P;Q) approach for singlet-triplet gaps in biradicals. The Journal of Chemical Physics. 157: 134101. PMID 36209016 DOI: 10.1063/5.0100165 |
0.824 |
|
| 2021 |
Gururangan K, Deustua JE, Shen J, Piecuch P. High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction. The Journal of Chemical Physics. 155: 174114. PMID 34742204 DOI: 10.1063/5.0064400 |
0.832 |
|
| 2021 |
Park W, Shen J, Lee S, Piecuch P, Filatov M, Choi CH. Internal Conversion between Bright (1) and Dark (2) States in s--Butadiene and s--Hexatriene. The Journal of Physical Chemistry Letters. 9720-9729. PMID 34590847 DOI: 10.1021/acs.jpclett.1c02707 |
0.41 |
|
| 2021 |
Magoulas I, Gururangan K, Piecuch P, Deustua JE, Shen J. Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction? Journal of Chemical Theory and Computation. PMID 34160202 DOI: 10.1021/acs.jctc.1c00181 |
0.828 |
|
| 2021 |
Deustua JE, Shen J, Piecuch P. High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons. The Journal of Chemical Physics. 154: 124103. PMID 33810702 DOI: 10.1063/5.0045468 |
0.84 |
|
| 2020 |
Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Piecuch P, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621 |
0.82 |
|
| 2020 |
Barca GMJ, Bertoni C, Carrington L, Datta D, De Silva N, Deustua JE, Fedorov DG, Gour JR, Gunina AO, Guidez E, Harville T, Irle S, Ivanic J, Kowalski K, Leang SS, ... ... Piecuch P, et al. Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics. 152: 154102. PMID 32321259 DOI: 10.1063/5.0005188 |
0.796 |
|
| 2020 |
Yuwono SH, Magoulas I, Piecuch P. Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found. Science Advances. 6: eaay4058. PMID 32284970 DOI: 10.1126/Sciadv.Aay4058 |
0.461 |
|
| 2019 |
Lahiri J, Moemeni M, Kline J, Borhan B, Magoulas I, Yuwono SH, Piecuch P, Jackson JE, Dantus M, Blanchard GJ. Proton Abstraction Mediates Interactions Between the Super Photobase FR0-SB and Surrounding Alcohol Solvent. The Journal of Physical Chemistry. B. PMID 31532676 DOI: 10.1021/Acs.Jpcb.9B06580 |
0.4 |
|
| 2019 |
Deustua JE, Yuwono SH, Shen J, Piecuch P. Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations. The Journal of Chemical Physics. 150: 111101. PMID 30902012 DOI: 10.1063/1.5090346 |
0.857 |
|
| 2019 |
Yuwono SH, Magoulas I, Shen J, Piecuch P. Application of the coupled-cluster CC(P;Q) approaches to the magnesium dimer Molecular Physics. 117: 1486-1506. DOI: 10.1080/00268976.2018.1564847 |
0.545 |
|
| 2018 |
Deustua JE, Magoulas I, Shen J, Piecuch P. Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions. The Journal of Chemical Physics. 149: 151101. PMID 30342451 DOI: 10.1063/1.5055769 |
0.833 |
|
| 2017 |
Deustua JE, Shen J, Piecuch P. Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions. Physical Review Letters. 119: 223003. PMID 29286766 DOI: 10.1103/Physrevlett.119.223003 |
0.861 |
|
| 2017 |
Magoulas I, Bauman NP, Shen J, Piecuch P. Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer. The Journal of Physical Chemistry. A. PMID 29286672 DOI: 10.1021/Acs.Jpca.7B10892 |
0.459 |
|
| 2017 |
Stoneburner SJ, Shen J, Ajala AO, Piecuch P, Truhlar DG, Gagliardi L. 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. The Journal of Chemical Physics. 147: 164120. PMID 29096487 DOI: 10.1063/1.4998256 |
0.504 |
|
| 2017 |
Pastorczak E, Shen J, Hapka M, Piecuch P, Pernal K. Intricacies of van der Waals interactions in systems with elongated bonds revealed by electron-groups embedding and high-level coupled-cluster approaches. Journal of Chemical Theory and Computation. PMID 28921975 DOI: 10.1021/Acs.Jctc.7B00797 |
0.516 |
|
| 2017 |
Ajala AO, Shen J, Piecuch P. Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of 3-particle-1-hole and 4-particle-2-hole Excitations. The Journal of Physical Chemistry. A. PMID 28409643 DOI: 10.1021/Acs.Jpca.6B11393 |
0.463 |
|
| 2017 |
Bauman NP, Shen J, Piecuch P. Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations Molecular Physics. 115: 2860-2891. DOI: 10.1080/00268976.2017.1350291 |
0.438 |
|
| 2017 |
Rasskazov G, Nairat M, Magoulas I, Lozovoy VV, Piecuch P, Dantus M. Femtosecond real-time probing of reactions MMXVII: The predissociation of sodium iodide in the A 0+ state Chemical Physics Letters. 683: 121-127. DOI: 10.1016/J.Cplett.2017.02.019 |
0.457 |
|
| 2016 |
Bauman NP, Hansen JA, Piecuch P. Coupled-cluster interpretation of the photoelectron spectrum of Ag3 (.). The Journal of Chemical Physics. 145: 084306. PMID 27586921 DOI: 10.1063/1.4961455 |
0.529 |
|
| 2016 |
Duanmu K, Roberto-Neto O, Machado FBC, Hansen JA, Shen J, Piecuch P, Truhlar DG. Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7 The Journal of Physical Chemistry C. 120: 13275-13286. DOI: 10.1021/Acs.Jpcc.6B03080 |
0.5 |
|
| 2015 |
Hansen JA, Bauman NP, Shen J, Borden WT, Piecuch P. Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone Molecular Physics. 1-14. DOI: 10.1080/00268976.2015.1112926 |
0.554 |
|
| 2015 |
Piecuch P, Hansen JA, Ajala AO. Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies Molecular Physics. DOI: 10.1080/00268976.2015.1076901 |
0.551 |
|
| 2014 |
Bauman NP, Hansen JA, Ehara M, Piecuch P. Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au₃⁻. The Journal of Chemical Physics. 141: 101102. PMID 25217894 DOI: 10.1063/1.4894844 |
0.508 |
|
| 2014 |
Shen J, Piecuch P. 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 Molecular Physics. 112: 868-885. DOI: 10.1080/00268976.2014.886397 |
0.473 |
|
| 2014 |
Lutz JJ, Piecuch P. Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water Computational and Theoretical Chemistry. 1040: 20-34. DOI: 10.1016/J.Comptc.2014.05.008 |
0.735 |
|
| 2013 |
Hansen JA, Piecuch P, Levine BG. Communication: Determining the lowest-energy isomer of Au8: 2D, or not 2D. The Journal of Chemical Physics. 139: 091101. PMID 24028093 DOI: 10.1063/1.4819693 |
0.448 |
|
| 2013 |
Hansen JA, Ehara M, Piecuch P. Aerobic oxidation of methanol to formic acid on Au8-: benchmark analysis based on completely renormalized coupled-cluster and density functional theory calculations. The Journal of Physical Chemistry. A. 117: 10416-27. PMID 23962375 DOI: 10.1021/Jp4030969 |
0.495 |
|
| 2013 |
Piecuch P, Hansen JA, Staedter D, Faure S, Blanchet V. Communication: existence of the doubly excited state that mediates the photoionization of azulene. The Journal of Chemical Physics. 138: 201102. PMID 23742447 DOI: 10.1063/1.4808014 |
0.503 |
|
| 2013 |
Shen J, Piecuch P. 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. The Journal of Chemical Physics. 138: 194102. PMID 23697404 DOI: 10.1063/1.4803883 |
0.464 |
|
| 2013 |
Kornobis K, Kumar N, Lodowski P, Jaworska M, Piecuch P, Lutz JJ, Wong BM, Kozlowski PM. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations. Journal of Computational Chemistry. 34: 987-1004. PMID 23335227 DOI: 10.1002/Jcc.23204 |
0.78 |
|
| 2013 |
Binder S, Piecuch P, Calci A, Langhammer J, Navrátil P, Roth R. Extension of coupled-cluster theory with a noniterative treatment of connected triply excited clusters to three-body Hamiltonians Physical Review C - Nuclear Physics. 88. DOI: 10.1103/Physrevc.88.054319 |
0.496 |
|
| 2012 |
Kozlowski PM, Kumar M, Piecuch P, Li W, Bauman NP, Hansen JA, Lodowski P, Jaworska M. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations. Journal of Chemical Theory and Computation. 8: 1870-94. PMID 26593822 DOI: 10.1021/Ct300170Y |
0.541 |
|
| 2012 |
Shen J, Piecuch P. Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems. Journal of Chemical Theory and Computation. 8: 4968-88. PMID 26593190 DOI: 10.1021/Ct300762M |
0.587 |
|
| 2012 |
Nedd SA, DeYonker NJ, Wilson AK, Piecuch P, Gordon MS. Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths. The Journal of Chemical Physics. 136: 144109. PMID 22502503 DOI: 10.1063/1.3700801 |
0.482 |
|
| 2012 |
Shen J, Piecuch P. Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states. The Journal of Chemical Physics. 136: 144104. PMID 22502498 DOI: 10.1063/1.3700802 |
0.545 |
|
| 2012 |
Shen J, Piecuch P. Merging active-space and renormalized coupled-cluster methods via the CC(P; Q) formalism, with benchmark calculations for singlet-triplet gaps in biradical systems Journal of Chemical Theory and Computation. 8: 4968-4988. DOI: 10.1021/ct300762m |
0.428 |
|
| 2012 |
Kozlowski PM, Kumar M, Piecuch P, Li W, Bauman NP, Hansen JA, Lodowski P, Jaworska M. The cobalt-methyl bond dissociation in methylcobalamin: New benchmark analysis based on density functional theory and completely renormalized coupled-cluster calculations Journal of Chemical Theory and Computation. 8: 1870-1894. DOI: 10.1021/ct300170y |
0.388 |
|
| 2012 |
Shen J, Piecuch P. Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods Chemical Physics. 401: 180-202. DOI: 10.1016/J.Chemphys.2011.11.033 |
0.573 |
|
| 2012 |
Ehara M, Piecuch P, Lutz JJ, Gour JR. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions Chemical Physics. 399: 94-110. DOI: 10.1016/J.Chemphys.2011.09.022 |
0.837 |
|
| 2012 |
Magoon GR, Aguilera-Iparraguirre J, Green WH, Lutz JJ, Piecuch P, Wong HW, Oluwole OO. Detailed chemical kinetic modeling of JP-10 (exo- tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps International Journal of Chemical Kinetics. 44: 179-193. DOI: 10.1002/Kin.20702 |
0.65 |
|
| 2011 |
Hansen JA, Piecuch P, Lutz JJ, Gour JR. 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 Physica Scripta. 84. DOI: 10.1088/0031-8949/84/02/028110 |
0.845 |
|
| 2011 |
Fradelos G, Lutz JJ, Weso?owski TA, Piecuch P, W?och M. Embedding vs supermolecular strategies in evaluating the hydrogen-bonding-induced shifts of excitation energies Journal of Chemical Theory and Computation. 7: 1647-1666. DOI: 10.1021/Ct200101X |
0.715 |
|
| 2010 |
Li W, Piecuch P. Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories. The Journal of Physical Chemistry. A. 114: 6721-7. PMID 20496942 DOI: 10.1021/Jp1038738 |
0.589 |
|
| 2010 |
Li W, Piecuch P. 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. The Journal of Physical Chemistry. A. 114: 8644-57. PMID 20373794 DOI: 10.1021/Jp100782U |
0.572 |
|
| 2010 |
Piecuch P. Active-space coupled-cluster methods Molecular Physics. 108: 2987-3015. DOI: 10.1080/00268976.2010.522608 |
0.509 |
|
| 2010 |
Gour JR, Piecuch P, Woch M. Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene Molecular Physics. 108: 2633-2646. DOI: 10.1080/00268976.2010.518573 |
0.759 |
|
| 2010 |
Arora P, Li W, Piecuch P, Evans JW, Albao M, Gordon MS. Diffusion of atomic oxygen on the Si(100) surface Journal of Physical Chemistry C. 114: 12649-12658. DOI: 10.1021/Jp102998Y |
0.477 |
|
| 2009 |
Li W, Piecuch P, Gour JR, Li S. Local correlation calculations using standard and renormalized coupled-cluster approaches. The Journal of Chemical Physics. 131: 114109. PMID 19778102 DOI: 10.1063/1.3218842 |
0.834 |
|
| 2009 |
Zhao Y, Tishchenko O, Gour JR, Li W, Lutz JJ, Piecuch P, Truhlar DG. Thermochemical kinetics for multireference systems: addition reactions of ozone. The Journal of Physical Chemistry. A. 113: 5786-99. PMID 19374412 DOI: 10.1021/Jp811054N |
0.825 |
|
| 2009 |
Roth R, Gour JR, Piecuch P. Ab initio coupled-cluster and configuration interaction calculations for O16 using the VUCOM interaction Physical Review C - Nuclear Physics. 79. DOI: 10.1103/Physrevc.79.054325 |
0.799 |
|
| 2009 |
Pittner J, Piecuch P. Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schrodinger-type multireference coupled cluster theories Molecular Physics. 107: 1209-1221. DOI: 10.1080/00268970902824235 |
0.476 |
|
| 2009 |
Ehara M, Gour JR, Piecuch P. 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. 107: 871-880. DOI: 10.1080/00268970802672668 |
0.818 |
|
| 2009 |
Li W, Piecuch P, Gour JR. Local correlation calculations using standard and renormalized coupled-cluster methods Aip Conference Proceedings. 1102: 68-113. DOI: 10.1063/1.3108393 |
0.777 |
|
| 2009 |
Roth R, Gour JR, Piecuch P. Center-of-mass problem in truncated configuration interaction and coupled-cluster calculations Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 679: 334-339. DOI: 10.1016/J.Physletb.2009.07.071 |
0.77 |
|
| 2009 |
Piecuch P, Gour JR, Wloch M. 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. 109: 3268-3304. DOI: 10.1002/Qua.22367 |
0.791 |
|
| 2008 |
Ge Y, Gordon MS, Piecuch P, W?och M, Gour JR. Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method. The Journal of Physical Chemistry. A. 112: 11873-84. PMID 18959387 DOI: 10.1021/Jp806029Z |
0.799 |
|
| 2008 |
Gour JR, Horoi M, Piecuch P, Brown BA. Coupled-cluster and configuration-interaction calculations for odd-A heavy nuclei. Physical Review Letters. 101: 052501. PMID 18764385 DOI: 10.1103/Physrevlett.101.052501 |
0.78 |
|
| 2008 |
Lutz JJ, Piecuch P. Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene. The Journal of Chemical Physics. 128: 154116. PMID 18433199 DOI: 10.1063/1.2904560 |
0.755 |
|
| 2008 |
Cramer CJ, Gour JR, Kinal A, WÅ‚och M, Piecuch P, Shahi AR, Gagliardi L. Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. The Journal of Physical Chemistry. A. 112: 3754-67. PMID 18341313 DOI: 10.1021/Jp800627E |
0.743 |
|
| 2008 |
Zheng J, Gour JR, Lutz JJ, W?och M, Piecuch P, Truhlar DG. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects. The Journal of Chemical Physics. 128: 044108. PMID 18247931 DOI: 10.1063/1.2825596 |
0.846 |
|
| 2008 |
Song YZ, Kinal A, Caridade PJSB, Varandas AJC, Piecuch P. A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the H2 S (1 A′) potential energy surface Journal of Molecular Structure: Theochem. 859: 22-29. DOI: 10.1016/J.Theochem.2008.02.028 |
0.506 |
|
| 2008 |
Li X, Gour JR, Paldus J, Piecuch P. On the significance of quadruply excited clusters in coupled-cluster calculations for the low-lying states of BN and C2 Chemical Physics Letters. 461: 321-326. DOI: 10.1016/J.Cplett.2008.07.004 |
0.813 |
|
| 2008 |
Piecuch P, W?och M, Varandas AJC. Application of renormalized coupled-cluster methods to potential function of water Theoretical Chemistry Accounts. 120: 59-78. DOI: 10.1007/S00214-007-0297-3 |
0.491 |
|
| 2008 |
Piecuch P, Gour JR, W?och M. Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system International Journal of Quantum Chemistry. 108: 2128-2149. DOI: 10.1002/Qua.21745 |
0.803 |
|
| 2007 |
Ge Y, Gordon MS, Piecuch P. Breaking bonds with the left eigenstate completely renormalized coupled-cluster method. The Journal of Chemical Physics. 127: 174106. PMID 17994806 DOI: 10.1063/1.2778419 |
0.569 |
|
| 2007 |
W?och M, Gour JR, Piecuch P. 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. 111: 11359-82. PMID 17973457 DOI: 10.1021/Jp072535L |
0.805 |
|
| 2007 |
Horoi M, Gour JR, W?och M, Lodriguito MD, Brown BA, Piecuch P. Coupled-cluster and configuration-interaction calculations for heavy nuclei. Physical Review Letters. 98: 112501. PMID 17501045 DOI: 10.1103/Physrevlett.98.112501 |
0.826 |
|
| 2007 |
Ohtsuka Y, Piecuch P, Gour JR, Ehara M, Nakatsuji H. Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals. The Journal of Chemical Physics. 126: 164111. PMID 17477593 DOI: 10.1063/1.2723121 |
0.782 |
|
| 2007 |
Kinal A, Piecuch P. 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. The Journal of Physical Chemistry. A. 111: 734-42. PMID 17249766 DOI: 10.1021/Jp065721K |
0.475 |
|
| 2007 |
Hagen G, Papenbrock T, Dean DJ, Schwenk A, Nogga A, W?och M, Piecuch P. Coupled-cluster theory for three-body Hamiltonians Physical Review C - Nuclear Physics. 76. DOI: 10.1103/Physrevc.76.034302 |
0.516 |
|
| 2007 |
Piecuch P, Pimienta ISO, Fan PD, Kowalski K. New alternatives for accurate electronic structure calculations of potential energy surfaces involving bond breaking Acs Symposium Series. 958: 37-73. |
0.69 |
|
| 2006 |
Gour JR, Piecuch P. Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods. The Journal of Chemical Physics. 125: 234107. PMID 17190547 DOI: 10.1063/1.2409289 |
0.777 |
|
| 2006 |
Cramer CJ, Kinal A, WÅ‚och M, Piecuch P, Gagliardi L. Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. The Journal of Physical Chemistry. A. 110: 11557-68. PMID 17020270 DOI: 10.1021/Jp064232H |
0.509 |
|
| 2006 |
Coussan S, Ferro Y, Trivella A, Rajzmann M, Roubin P, Wieczorek R, Manca C, Piecuch P, Kowalski K, W?och M, Kucharski SA, Musia? M. Experimental and theoretical UV characterizations of acetylacetone and its isomers. The Journal of Physical Chemistry. A. 110: 3920-6. PMID 16539413 DOI: 10.1021/jp056834r |
0.661 |
|
| 2006 |
Cramer CJ, WÅ‚och M, Piecuch P, Puzzarini C, Gagliardi L. Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. The Journal of Physical Chemistry. A. 110: 1991-2004. PMID 16451035 DOI: 10.1021/Jp056791E |
0.499 |
|
| 2006 |
Kinal A, Piecuch P. 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. A. 110: 367-78. PMID 16405307 DOI: 10.1021/Jp0513216 |
0.502 |
|
| 2006 |
Papenbrock T, Dean DJ, Gour JR, Hagen G, Hjorth-Jensen M, Piecuch P, W?och M. Coupled-cluster theory for nuclei International Journal of Modern Physics B. 20: 5338-5345. DOI: 10.1142/S0217979206036454 |
0.79 |
|
| 2006 |
Gour JR, Piecuch P, Hjorth-Jensen M, W?och M, Dean DJ. Coupled-cluster calculations for valence systems around O16 Physical Review C - Nuclear Physics. 74. DOI: 10.1103/Physrevc.74.024310 |
0.773 |
|
| 2006 |
?och MW, Lodriguito MD, Piecuch P, Gour JR. Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations Molecular Physics. 104: 2149-2172. DOI: 10.1080/00268970600659586 |
0.855 |
|
| 2006 |
Fan PD, Piecuch P. 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. 51: 1-57. DOI: 10.1016/S0065-3276(06)51001-9 |
0.78 |
|
| 2006 |
Fan PD, Piecuch P. 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. 768: 3-16. DOI: 10.1016/J.Theochem.2006.04.050 |
0.725 |
|
| 2006 |
Lodriguito MD, Kowalski K, W?och M, Piecuch P. Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions Journal of Molecular Structure: Theochem. 771: 89-104. DOI: 10.1016/J.Theochem.2006.03.014 |
0.865 |
|
| 2006 |
Varandas AJC, Piecuch P. Extrapolating potential energy surfaces by scaling electron correlation at a single geometry Chemical Physics Letters. 430: 448-453. DOI: 10.1016/J.Cplett.2006.09.021 |
0.403 |
|
| 2006 |
Piecuch P, W?och M, Gour JR, Kinal A. Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals Chemical Physics Letters. 418: 467-474. DOI: 10.1016/J.Cplett.2005.10.116 |
0.796 |
|
| 2006 |
Gour JR, Piecuch P, W?och M. Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches International Journal of Quantum Chemistry. 106: 2854-2874. DOI: 10.1002/Qua.21112 |
0.817 |
|
| 2006 |
Piecuch P, Hirata S, Kowalski K, Fan PD, Windus TL. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods International Journal of Quantum Chemistry. 106: 79-97. DOI: 10.1002/Qua.20753 |
0.822 |
|
| 2005 |
Piecuch P, W?och M. Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian. The Journal of Chemical Physics. 123: 224105. PMID 16375468 DOI: 10.1063/1.2137318 |
0.495 |
|
| 2005 |
Nangia S, Truhlar DG, McGuire MJ, Piecuch P. Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical intersection and along a photodissociation coordinate in ammonia. The Journal of Physical Chemistry. A. 109: 11643-6. PMID 16366611 DOI: 10.1021/Jp0556355 |
0.594 |
|
| 2005 |
Kowalski K, Hirata S, W?och M, Piecuch P, Windus TL. Active-space coupled-cluster study of electronic states of Be3. The Journal of Chemical Physics. 123: 074319. PMID 16229582 DOI: 10.1063/1.2001656 |
0.766 |
|
| 2005 |
Gour JR, Piecuch P, W?och M. Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt. The Journal of Chemical Physics. 123: 134113. PMID 16223281 DOI: 10.1063/1.2042452 |
0.797 |
|
| 2005 |
W?och M, Dean DJ, Gour JR, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P. Ab-initio coupled-cluster study of 16O. Physical Review Letters. 94: 212501. PMID 16090314 DOI: 10.1103/Physrevlett.94.212501 |
0.835 |
|
| 2005 |
W?och M, Gour JR, Kowalski K, Piecuch P. Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules. The Journal of Chemical Physics. 122: 214107. PMID 15974728 DOI: 10.1063/1.1924596 |
0.838 |
|
| 2005 |
Chaudhuri RK, Freed KF, Hose G, Piecuch P, Kowalski K, W?och M, Chattopadhyay S, Mukherjee D, Rolik Z, Szabados A, Tóth G, Surján PR. Comparison of low-order multireference many-body perturbation theories. The Journal of Chemical Physics. 122: 134105. PMID 15847453 DOI: 10.1063/1.1863912 |
0.645 |
|
| 2005 |
Sherrill CD, Piecuch P. The X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2: a comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks. The Journal of Chemical Physics. 122: 124104. PMID 15836366 DOI: 10.1063/1.1867379 |
0.601 |
|
| 2005 |
Kowalski K, Piecuch P. Extensive generalization of renormalized coupled-cluster methods. The Journal of Chemical Physics. 122: 074107. PMID 15743221 DOI: 10.1063/1.1848093 |
0.628 |
|
| 2005 |
McGuire MJ, Piecuch P. Balancing dynamic and nondynamic correlation for diradical and aromatic transition states: a renormalized coupled-cluster study of the cope rearrangement of 1,5-hexadiene. Journal of the American Chemical Society. 127: 2608-14. PMID 15725016 DOI: 10.1021/Ja044734D |
0.528 |
|
| 2005 |
Olson RM, Varganov S, Gordon MS, Metiu H, Chretien S, Piecuch P, Kowalski K, Kucharski SA, Musial M. Where does the planar-to-nonplanar turnover occur in small gold clusters? Journal of the American Chemical Society. 127: 1049-52. PMID 15656643 DOI: 10.1021/Ja040197L |
0.654 |
|
| 2005 |
W?och M, Dean DJ, Gour JR, Piecuch P, Hjorth-Jensen M, Papenbrock T, Kowalski K. Ab initio coupled cluster calculations for nuclei using methods of quantum chemistry European Physical Journal A. 25: 485-488. DOI: 10.1140/Epjad/I2005-06-062-8 |
0.834 |
|
| 2005 |
W?och M, Dean DJ, Gour JR, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P. Ab-initio coupled-cluster study of O16 Physical Review Letters. 94. DOI: 10.1103/PhysRevLett.94.212501 |
0.79 |
|
| 2005 |
W?och M, Gour JR, Piecuch P, Dean DJ, Hjorth-Jensen M, Papenbrock T. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry Journal of Physics G: Nuclear and Particle Physics. 31: S1291-S1299. DOI: 10.1088/0954-3899/31/8/007 |
0.786 |
|
| 2005 |
Fan PD, Kowalski K, Piecuch P. Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations Molecular Physics. 103: 2191-2213. DOI: 10.1080/00268970500131595 |
0.807 |
|
| 2005 |
Piecuch P, W?och M, Gour JR, Dean DJ, Hjorth-Jensen M, Papenbrock T. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei Aip Conference Proceedings. 777: 28-45. DOI: 10.1063/1.1996870 |
0.753 |
|
| 2005 |
Dean DJ, Gour JR, Hagen G, Hjorth-Jensen M, Kowalski K, Papenbrock T, Piecuch P, W?och M. Nuclear structure calculations with coupled cluster methods from quantum chemistry Nuclear Physics A. 752: 299c-308c. DOI: 10.1016/J.Nuclphysa.2005.02.041 |
0.836 |
|
| 2005 |
Piecuch P, Wloch M, Gour JR, Kowalski K, Kinal A, Lodriguito M, McGuire MJ. Noniterative coupled-cluster methods for bond breaking, diradicals, and excited electronic states Acs National Meeting Book of Abstracts. 230. |
0.84 |
|
| 2004 |
Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P. Combined coupled-cluster and many-body perturbation theories. The Journal of Chemical Physics. 121: 12197-207. PMID 15606238 DOI: 10.1063/1.1814932 |
0.805 |
|
| 2004 |
Kowalski K, Piecuch P. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. The Journal of Chemical Physics. 120: 1715-38. PMID 15268302 DOI: 10.1063/1.1632474 |
0.708 |
|
| 2004 |
Kowalski K, Dean DJ, Hjorth-Jensen M, Papenbrock T, Piecuch P. Coupled cluster calculations of ground and excited states of nuclei. Physical Review Letters. 92: 132501. PMID 15089597 DOI: 10.1103/Physrevlett.92.132501 |
0.725 |
|
| 2004 |
Kowalski K, Piecuch P. New classes of non-iterative energy corrections to multi-reference coupled-cluster energies Molecular Physics. 102: 2425-2449. DOI: 10.1080/00268970412331292867 |
0.724 |
|
| 2004 |
McGuire MJ, Piecuch P, Kowalski K, Kucharski SA, Musial M. Renormalized coupled-cluster calculations of reactive potential energy surfaces: The BeFH system Journal of Physical Chemistry A. 108: 8878-8893. DOI: 10.1021/Jp048880H |
0.636 |
|
| 2004 |
DeKock RL, McGuire MJ, Piecuch P, Allen WD, Schaefer HF, Kowalski K, Kucharski SA, Musia? M, Bonner AR, Spronk SA, Lawson DB, Laursen SL. The Electronic Structure and Vibrational Spectrum of trans-HNOO Journal of Physical Chemistry A. 108: 2893-2903. DOI: 10.1021/Jp036809Q |
0.671 |
|
| 2004 |
Piecuch P, Kowalski K, Pimienta ISO, Fan PD, Lodriguito M, McGuire MJ, Kucharski SA, Ku? T, Musia? M. Method of moments of coupled-cluster equations: A new formalism for designing accurate electronic structure methods for ground and excited states Theoretical Chemistry Accounts. 112: 349-393. DOI: 10.1007/S00214-004-0567-2 |
0.867 |
|
| 2003 |
Piecuch P, Kowalski K, Fan PD, Jedziniak K. Exactness of two-body cluster expansions in many-body quantum theory. Physical Review Letters. 90: 113001. PMID 12688924 DOI: 10.1103/Physrevlett.90.113001 |
0.753 |
|
| 2003 |
Pimienta ISO, Kowalski K, Piecuch P. Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations Journal of Chemical Physics. 119: 2951-2962. DOI: 10.1063/1.1589001 |
0.706 |
|
| 2002 |
Piecuch P, Kowalski K. The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances International Journal of Molecular Sciences. 3: 676-709. DOI: 10.3390/I3060676 |
0.709 |
|
| 2002 |
Piecuch P, Kowalski K, Pimienta ISO. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions International Journal of Molecular Sciences. 3: 475-497. DOI: 10.3390/I3050475 |
0.699 |
|
| 2002 |
Piecuch P, Kowalski K, Pimienta ISO, McGuire MJ. Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches International Reviews in Physical Chemistry. 21: 527-655. DOI: 10.1080/0144235021000053811 |
0.739 |
|
| 2002 |
McGuire MJ, Kowalski K, Piecuch P. Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system Journal of Chemical Physics. 117: 3617-3624. DOI: 10.1063/1.1494797 |
0.674 |
|
| 2002 |
Kowalski K, Piecuch P. Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies Journal of Chemical Physics. 116: 7411-7423. DOI: 10.1063/1.1465407 |
0.731 |
|
| 2002 |
Jasper AW, Hack MD, Truhlar DG, Piecuch P. Coupled quasidiabatic potential energy surfaces for LiFH Journal of Chemical Physics. 116: 8353-8366. DOI: 10.1063/1.1463440 |
0.458 |
|
| 2002 |
Burcl R, Piecuch P, Špirko V, Bludský O. Bound and quasi-bound states of the LI···FH van der Waals molecule: The effects of the potential energy surface and of the basis set superposition error Journal of Molecular Structure: Theochem. 591: 151-174. DOI: 10.1016/S0166-1280(02)00219-1 |
0.499 |
|
| 2002 |
Piecuch P, Kucharski SA, Kowalski K, Musia? M. Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches Computer Physics Communications. 149: 71-96. DOI: 10.1016/S0010-4655(02)00598-2 |
0.553 |
|
| 2002 |
Piecuch P, Kowalski K, Pimienta ISO, Kucharski SA. Method of moments of coupled-cluster equations: A new theoretical framework for designing "black-box" approaches for molecular potential energy surfaces Acs Symposium Series. 828: 31-64. |
0.612 |
|
| 2002 |
Piecuch P, Kowalski K. The state-universal multi-reference coupled-cluster theory: An overview ofsome recent advances International Journal of Molecular Sciences. 3: 676-709. |
0.434 |
|
| 2002 |
Piecuch P, Kowalski K, Pimienta ISO. Method of moments of coupled-cluster equations: Externally correctedapproaches employing configuration interaction wave functions International Journal of Molecular Sciences. 3: 475-497. |
0.375 |
|
| 2001 |
Jasper AW, Hack MD, Chakraborty A, Truhlar DG, Piecuch P. Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study Journal of Chemical Physics. 115: 7945-7952. DOI: 10.1063/1.1407278 |
0.437 |
|
| 2001 |
Piecuch P, Kucharski SA, Špirko V, Kowalski K. Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF Journal of Chemical Physics. 115: 5796-5804. DOI: 10.1063/1.1400140 |
0.659 |
|
| 2001 |
Kowalski K, Piecuch P. New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism Journal of Chemical Physics. 115: 2966-2978. DOI: 10.1063/1.1386794 |
0.715 |
|
| 2001 |
Kowalski K, Piecuch P. The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt Journal of Chemical Physics. 115: 643-651. DOI: 10.1063/1.1378323 |
0.707 |
|
| 2001 |
Kowalski K, Piecuch P. Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism Journal of Molecular Structure: Theochem. 547: 191-208. DOI: 10.1016/S0166-1280(01)00470-5 |
0.702 |
|
| 2001 |
Kowalski K, Piecuch P. Excited-state potential energy curves of CH+: A comparison of the EOMCCSDt and full EOMCCSDT results Chemical Physics Letters. 347: 237-246. DOI: 10.1016/S0009-2614(01)01010-7 |
0.663 |
|
| 2001 |
Piecuch P, Kucharski SA, Kowalski K. Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N2 ? The renormalized CCSDT(Q) study Chemical Physics Letters. 344: 176-184. DOI: 10.1016/S0009-2614(01)00759-X |
0.648 |
|
| 2001 |
Kowalski K, Piecuch P. A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2 Chemical Physics Letters. 344: 165-175. DOI: 10.1016/S0009-2614(01)00730-8 |
0.69 |
|
| 2001 |
Kowalski K, Piecuch P. The state-universal multi-reference coupled-cluster theory with perturbative description of core-virtual excitations Chemical Physics Letters. 334: 89-98. DOI: 10.1016/S0009-2614(00)01449-4 |
0.718 |
|
| 2001 |
Füzéry AK, Burcl R, Torday LL, Császár P, Farkas O, Perczel A, Zamora MA, Papp JG, Penke B, Piecuch P, Csizmadia IG. Can NO2 + exist in bent or cyclic forms? Chemical Physics Letters. 334: 381-386. DOI: 10.1016/S0009-2614(00)01447-0 |
0.358 |
|
| 2000 |
Kowalski K, Piecuch P. Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism Physical Review A. 61: 52506. DOI: 10.1103/Physreva.61.052506 |
0.619 |
|
| 2000 |
Kowalski K, Piecuch P. Method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches Journal of Chemical Physics. 113: 18-35. DOI: 10.1063/1.481769 |
0.633 |
|
| 2000 |
Špirko V, Piecuch P, Bludský O. Bound and quasibound states of the Na⋯FH van der Waals molecule Journal of Chemical Physics. 112: 189-202. DOI: 10.1063/1.480632 |
0.476 |
|
| 2000 |
Hudson AJ, Oh HB, Polanyi JC, Piecuch P. Dynamics of harpooning studied by transition state spectroscopy. II. Li··FH Journal of Chemical Physics. 113: 9897-9900. DOI: 10.1063/1.1330230 |
0.599 |
|
| 2000 |
Kowalski K, Piecuch P. The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach Journal of Chemical Physics. 113: 8490-8502. DOI: 10.1063/1.1318757 |
0.724 |
|
| 2000 |
Kowalski K, Piecuch P. Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond Journal of Chemical Physics. 113: 5644-5652. DOI: 10.1063/1.1290609 |
0.616 |
|
| 2000 |
Sekušak S, Piecuch P, Bartlett RJ, Cory MG. A general reaction path dual-level direct dynamics calculation of the reaction of hydroxyl radical with dimethyl sulfide Journal of Physical Chemistry A. 104: 8779-8786. DOI: 10.1021/Jp001417U |
0.363 |
|
| 2000 |
Piecuch P, Landman JI. Parallelization of multi-reference coupled-cluster method Parallel Computing. 26: 913-943. DOI: 10.1016/S0167-8191(00)00019-3 |
0.429 |
|
| 2000 |
Mrugala F, Piecuch P, Špirko V, Bludský O. Lifetimes and dissociation pathways of the quasi-bound states of the Na···FH van der Waals molecule Journal of Molecular Structure. 555: 43-60. DOI: 10.1016/S0022-2860(00)00586-X |
0.461 |
|
| 2000 |
Burcl R, Piecuch P, ?pirko V, Bludsk� O. Bound and quasi-bound states of the Li?FH van der Waals molecule International Journal of Quantum Chemistry. 80: 916-933. DOI: 10.1002/1097-461X(2000)80:4/5<916::Aid-Qua41>3.0.Co;2-V |
0.507 |
|
| 2000 |
Kowalski K, Piecuch P. Complete set of solutions of the generalized Bloch equation International Journal of Quantum Chemistry. 80: 757-781. DOI: 10.1002/1097-461X(2000)80:4/5<757::Aid-Qua25>3.0.Co;2-A |
0.57 |
|
| 2000 |
Kowalski K, Piecuch P. The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach Journal of Chemical Physics. 113: 8490-8502. |
0.451 |
|
| 2000 |
Kowalski K, Piecuch P. Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism Physical Review a - Atomic, Molecular, and Optical Physics. 61: 525061-525068. |
0.382 |
|
| 1999 |
Piecuch P, Kucharski SA, Špirko V. Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule Journal of Chemical Physics. 111: 6679-6692. DOI: 10.1063/1.479968 |
0.576 |
|
| 1999 |
Piecuch P. Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches Journal of Chemical Physics. 110: 6103-6122. DOI: 10.1063/1.478517 |
0.547 |
|
| 1999 |
Topaler M, Piecuch P, Truhlar DG. Infrared absorption line strengths of the Na⋯FH van der Waals molecule The Journal of Chemical Physics. 110: 5634-5638. DOI: 10.1063/1.478461 |
0.354 |
|
| 1999 |
Piecuch P, Bartlett RJ. Eomxcc: A new Coupled-Cluster Method for Electronic Excited States Advances in Quantum Chemistry. 34: 295-380. DOI: 10.1016/S0065-3276(08)60534-1 |
0.622 |
|
| 1998 |
Adamowicz L, Piecuch P, Ghose KB. The state-selective coupled cluster method for quasi-degenerate electronic states Molecular Physics. 94: 225-234. DOI: 10.1080/002689798168510 |
0.543 |
|
| 1998 |
Piecuch P, Spirko V, Kondo AE, Paldus J. Vibrational dependence of the dipole moment and radiative transition probabilities in the X1Sigma + state of HF: a linear-response coupled-cluster study Molecular Physics. 94: 55-64. DOI: 10.1080/002689798168349 |
0.544 |
|
| 1998 |
Topaler MS, Truhlar DG, Chang XY, Piecuch P, Polanyi JC. The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy Journal of Chemical Physics. 108: 5378-5390. DOI: 10.1063/1.475970 |
0.618 |
|
| 1998 |
Topaler MS, Truhlar DG, Van Chang X, Piecuch P, Polanyi JC. Potential energy surfaces of NaFH Journal of Chemical Physics. 108: 5349-5377. DOI: 10.1063/1.475344 |
0.625 |
|
| 1998 |
Piecuch P, Špirko V, Paldus J. Dipole moment and polarizability functions of ammonia: A linear-response coupled-cluster study Polish Journal of Chemistry. 72: 1635-1656. |
0.372 |
|
| 1998 |
Piecuch P, Špirko V, Kondo AE, Paldus J. Vibrational dependence of the dipole moment and radiative transition probabilities in the Χ1Σ+ state of HF: A linear-response coupled-cluster study Molecular Physics. 94: 55-64. |
0.4 |
|
| 1997 |
Chang XY, Ehlich R, Hudson AJ, Piecuch P, Polanyi JC. Dynamics of harpooning studied by transition state spectroscopy Na···FH Faraday Discussions. 108: 411-425. DOI: 10.1039/A704904H |
0.606 |
|
| 1997 |
Piecuch P, Paldus J. The convergence of energy expansions for molecules in electrostatic fields: A linear-response coupled-cluster study Journal of Mathematical Chemistry. 21: 51-70. DOI: 10.1023/A:1019110116658 |
0.438 |
|
| 1997 |
Piecuch P. Potential energy curves for the HF- and CH3F- anions: A coupled cluster study Journal of Molecular Structure. 436: 503-536. DOI: 10.1016/S0022-2860(97)00211-1 |
0.463 |
|
| 1997 |
Chang XY, Ehlich R, Hudson AJ, Piecuch P, Polanyi JC. Dynamics of harpooning studied by transition state spectroscopy Na⋯FH Faraday Discussions. 108: 411-425. |
0.47 |
|
| 1996 |
Piecuch P, Tobola R, Paldus J. Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function. Physical Review. A. 54: 1210-1241. PMID 9913591 |
0.429 |
|
| 1996 |
Piecuch P, Špirko V, Paldus J. Molecular quadrupole moment function of ammonia Journal of Chemical Physics. 105: 11068-11074. DOI: 10.1063/1.472907 |
0.433 |
|
| 1996 |
Ghose KB, Piecuch P, Pal S, Adamowicz L. State-selective multireference coupled-cluster theory: In pursuit of property calculation Journal of Chemical Physics. 104: 6582-6589. DOI: 10.1063/1.471378 |
0.663 |
|
| 1996 |
Špirko V, Piecuch P, Kondo AE, Paldus J. Molecular quadrupole moment functions of HF and N2. II. Rovibrational effects Journal of Chemical Physics. 104: 4716-4727. DOI: 10.1063/1.471165 |
0.471 |
|
| 1996 |
Piecuch P, Kondo AE, Špirko V, Paldus J. Molecular quadrupole moment functions of HF and N2. I. Ab initio linear-response coupled-cluster results Journal of Chemical Physics. 104: 4699-4715. DOI: 10.1063/1.471164 |
0.555 |
|
| 1996 |
Kondo AE, Piecuch P, Paldus J. Orthogonally spin-adapted single-reference Coupled-Cluster formalism: Linear Response calculation of higher-order static properties Journal of Chemical Physics. 104: 8566-8585. |
0.344 |
|
| 1995 |
Ghose KB, Piecuch P, Adamowicz L. Improved computational strategy for the state-selective coupled-cluster theory with semi-internal triexcited clusters: Potential energy surface of the HF molecule The Journal of Chemical Physics. 103: 9331-9346. DOI: 10.1063/1.469993 |
0.579 |
|
| 1995 |
Kondo AE, Piecuch P, Paldus J. Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties Journal of Chemical Physics. 102: 6511-6524. DOI: 10.1063/1.469365 |
0.502 |
|
| 1995 |
Piecuch P, Adamowicz L. Breaking bonds with the state-selective multireference coupled-cluster method employing the single-reference formalism The Journal of Chemical Physics. 102: 898-904. DOI: 10.1063/1.469156 |
0.565 |
|
| 1995 |
Alexandrov V, Piecuch P, Adamowicz L. State-selective multi-reference coupled-cluster theory employing the single-reference formalism: Application to an excited state of H8 The Journal of Chemical Physics. 102: 3301-3306. DOI: 10.1063/1.468641 |
0.566 |
|
| 1995 |
Piecuch P, Paldus J. Property evaluation using the two-reference state-universal coupled-cluster method Journal of Physical Chemistry. 99: 15354-15368. DOI: 10.1021/J100042A006 |
0.524 |
|
| 1995 |
Piecuch P, Toboła R, Paldus J. Coupled‐Cluster approaches with an approximate account of triply and quadruply excited clusters: Implementation of the orthogonally spin‐adapted CCD + ST(CCD), CCSD + T(CCSD), and ACPQ + ST(ACPQ) formalisms International Journal of Quantum Chemistry. 55: 133-146. DOI: 10.1002/Qua.560550208 |
0.591 |
|
| 1995 |
Kondo AE, Piecuch P, Paldus J. Orthogonally spin-adapted single-reference coupled-cluster formalism: Linear response calculation of static properties The Journal of Chemical Physics. 102: 6511-6524. |
0.351 |
|
| 1994 |
Piecuch P, Paldus J. Application of Hilbert-space coupled-cluster theory to simple (H2)2 model systems. II. Nonplanar models. Physical Review. A. 49: 3479-3514. PMID 9910648 DOI: 10.1103/PhysRevA.49.3479 |
0.309 |
|
| 1994 |
Piecuch P, Paldus J. Orthogonally spin-adapted state-universal coupled-cluster formalism: Implementation of the complete two-reference theory including cubic and quartic coupling terms The Journal of Chemical Physics. 101: 5875-5890. DOI: 10.1063/1.467304 |
0.555 |
|
| 1994 |
Piecuch P, Adamowicz L. Solving the single-reference coupled-cluster equations involving highly excited clusters in quasidegenerate situations The Journal of Chemical Physics. 100: 5857-5869. DOI: 10.1063/1.467149 |
0.536 |
|
| 1994 |
Piecuch P, Adamowicz L. State-selective multireference coupled-cluster theory employing the single-reference formalism: Implementation and application to the H8 model system The Journal of Chemical Physics. 100: 5792-5809. DOI: 10.1063/1.467143 |
0.538 |
|
| 1994 |
Piecuch P, Adamowicz L. State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H8 Chemical Physics Letters. 221: 121-128. DOI: 10.1016/0009-2614(94)87027-6 |
0.527 |
|
| 1994 |
Piecuch P, Li X, Paldus J. An ab initio determination of 1A1-3B1 energy gap in CH2 using orthogonally spin-adapted state-universal and state-specific coupled-cluster methods Chemical Physics Letters. 230: 377-386. DOI: 10.1016/0009-2614(94)01167-2 |
0.486 |
|
| 1994 |
Li X, Piecuch P, Paldus J. A study of 1A1-3B1 separation in CH2 using orthogonally spin-adapted state-universal and state-specific coupled-cluster methods Chemical Physics Letters. 224: 267-274. DOI: 10.1016/0009-2614(94)00563-X |
0.524 |
|
| 1993 |
Paldus J, Piecuch P, Pylypow L, Jeziorski B. Application of Hilbert-space coupled-cluster theory to simple (H2)2 model systems: Planar models. Physical Review. A. 47: 2738-2782. PMID 9909245 DOI: 10.1103/Physreva.47.2738 |
0.432 |
|
| 1993 |
Piecuch P, Oliphant N, Adamowicz L. A state-selective multireference coupled-cluster theory employing the single-reference formalism Journal of Chemical Physics. 99: 1875-1900. DOI: 10.1063/1.466179 |
0.551 |
|
| 1993 |
Szczȩśniak MM, Chałasiński G, Piecuch P. The nonadditive interactions in the Ar2HF and Ar2HCl clusters: An ab initio study The Journal of Chemical Physics. 99: 6732-6741. DOI: 10.1063/1.465816 |
0.432 |
|
| 1993 |
Piecuch P, Toboła R, Paldus J. Approximate account of connected quadruply excited clusters in multi-reference Hilbert space coupled-cluster theory. Application to planar H4 models Chemical Physics Letters. 210: 243-252. DOI: 10.1016/0009-2614(93)89129-6 |
0.544 |
|
| 1993 |
Piecuch P. MAPLE symbolic computation of the long-range many-body intermolecular potentials: Three-body induction forces between two atoms and a linear molecule International Journal of Quantum Chemistry. 47: 261-305. DOI: 10.1002/Qua.560470403 |
0.387 |
|
| 1992 |
Piecuch P, Paldus J. Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation Theoretica Chimica Acta. 83: 69-103. DOI: 10.1007/Bf01113244 |
0.445 |
|
| 1992 |
Piecuch P, Čížek J, Paldus J. Behavior of coupled cluster energy in the strongly correlated limit of the cyclic polyene model. Comparison with the exact results International Journal of Quantum Chemistry. 42: 165-191. DOI: 10.1002/Qua.560420111 |
0.559 |
|
| 1992 |
Paldus J, Piecuch P. Electron correlation in one dimension: Coupled cluster approaches to cyclic polyene π‐electron models International Journal of Quantum Chemistry. 42: 135-164. DOI: 10.1002/Qua.560420110 |
0.528 |
|
| 1991 |
Jankowski K, Paldus J, Piecuch P. Method of moments approach and coupled cluster theory Theoretica Chimica Acta. 80: 223-243. DOI: 10.1007/Bf01117411 |
0.664 |
|
| 1991 |
Piecuch P, Paldus J. On the solution of coupled‐cluster equations in the fully correlated limit of cyclic polyene model International Journal of Quantum Chemistry. 40: 9-34. DOI: 10.1002/Qua.560400807 |
0.332 |
|
| 1990 |
Piecuch P, Zarrabian S, Paldus J, Cízek J. Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. II. Coupled-cluster results for cyclic-polyene model systems. Physical Review. B, Condensed Matter. 42: 3351-3379. PMID 9995850 DOI: 10.1103/Physrevb.42.3351 |
0.55 |
|
| 1990 |
Piecuch P, Zarrabian S, Paldus J, Cizek J. Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. III. Lower bounds to the ground-state correlation energy of cyclic-polyene model systems. Physical Review. A. 42: 5155-5167. PMID 9904642 DOI: 10.1103/Physreva.42.5155 |
0.504 |
|
| 1990 |
Piecuch P, Paldus J. Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique - I. General orthogonally spin-adapted formalism Theoretica Chimica Acta. 78: 65-128. DOI: 10.1007/Bf01119191 |
0.458 |
|
| 1989 |
Piecuch P, Paldus J. Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation International Journal of Quantum Chemistry. 36: 429-453. DOI: 10.1002/Qua.560360402 |
0.431 |
|
| 1986 |
Piecuch P. Spherical tensor theory of long-range interactions in a system of n arbitrary molecules including quantum-mechanical many-body effects: I. anisotropic induction interactions in the first three orders of perturbation theory Molecular Physics. 59: 1067-1083. DOI: 10.1080/00268978600102591 |
0.345 |
|
| 1986 |
Piecuch P. Higher-order interaction energies for a system of N arbitrary molecules in the light of spherical tensor theory Journal of Mathematical Physics. 27: 2165-2187. DOI: 10.1063/1.526986 |
0.355 |
|
| 1985 |
Szczȩśniak MM, Latajka Z, Piecuch P, Ratajczak H, Orville-Thomas WJ, Rao CNR. Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes Chemical Physics. 94: 55-63. DOI: 10.1016/0301-0104(85)85065-5 |
0.344 |
|
| 1985 |
Piecuch P. Supplement to spherical tensor theory of long-range interactions between two molecules International Journal of Quantum Chemistry. 28: 375-386. DOI: 10.1002/Qua.560280305 |
0.306 |
|
| 1984 |
Piecuch P. The non-additivity of long-range interactions in second-order perturbation theory in the light of spherical tensor formalism Chemical Physics Letters. 110: 496-503. DOI: 10.1016/0009-2614(84)87078-5 |
0.336 |
|
| 1984 |
Piecuch P. Higher-order contributions to the intermolecular energy in the perturbation treatment of long-range forces in the light of spherical tensor theory Chemical Physics Letters. 106: 364-372. DOI: 10.1016/0009-2614(84)80315-2 |
0.342 |
|
| 1984 |
Piecuch P. Spherical tensor theory of long-range interactions between two molecules International Journal of Quantum Chemistry. 25: 449-473. DOI: 10.1002/Qua.560250302 |
0.348 |
|
| 1982 |
Piecuch P. Invariance properties of the multipole expansion International Journal of Quantum Chemistry. 22: 293-298. DOI: 10.1002/Qua.560220208 |
0.362 |
|
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