| 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 | 882 | 2020 |
| Thermochemical kinetics for multireference systems: addition reactions of ozone Y Zhao, O Tishchenko, JR Gour, W Li, JJ Lutz, P Piecuch, DG Truhlar The Journal of Physical Chemistry A 113 (19), 5786-5799, 2009 | 140 | 2009 |
| PLEASE CITE THIS ARTIC LE AS DOI: 10.1063/5.0068530 M GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... Sosonkina, V. Sundriyal, A. Tiwari, JL Galvez Vallejo, B. Westheimer, M …, 2020 | 117 | 2020 |
| Embedding vs supermolecular strategies in evaluating the hydrogen-bonding-induced shifts of excitation energies G Fradelos, JJ Lutz, TA Wesołowski, P Piecuch, M Włoch Journal of Chemical Theory and Computation 7 (6), 1647-1666, 2011 | 76 | 2011 |
| Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC‐XQDPT2, EOM‐CCSD, and TD‐DFT calculations K Kornobis, N Kumar, P Lodowski, M Jaworska, P Piecuch, JJ Lutz, ... Journal of Computational Chemistry 34 (12), 987-1004, 2013 | 68 | 2013 |
| Detailed chemical kinetic modeling of JP‐10 (exo‐tetrahydrodicyclopentadiene) high‐temperature oxidation: Exploring the role of biradical species in initial … GR Magoon, J Aguilera‐Iparraguirre, WH Green, JJ Lutz, P Piecuch, ... International Journal of Chemical Kinetics 44 (3), 179-193, 2012 | 59 | 2012 |
| Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics JJ Lutz, JM Hutson Journal of Molecular Spectroscopy 330, 43-56, 2016 | 39 | 2016 |
| Single-reference coupled cluster theory for multi-reference problems JT Margraf, A Perera, JJ Lutz, RJ Bartlett The Journal of Chemical Physics 147 (18), 2017 | 32 | 2017 |
| A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics … J Zheng, JR Gour, JJ Lutz, M Włoch, P Piecuch, DG Truhlar The Journal of chemical physics 128 (4), 2008 | 29 | 2008 |
| Extrapolating potential energy surfaces by scaling electron correlation: Isomerization of bicyclobutane to butadiene JJ Lutz, P Piecuch The Journal of chemical physics 128 (15), 2008 | 28 | 2008 |
| Predictive coupled-cluster isomer orderings for some SinCm (m, n≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks JN Byrd, JJ Lutz, Y Jin, DS Ranasinghe, JA Montgomery, A Perera, ... The Journal of Chemical Physics 145 (2), 2016 | 18 | 2016 |
| 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 … JA Hansen, P Piecuch, JJ Lutz, JR Gour Physica Scripta 84 (2), 028110, 2011 | 15 | 2011 |
| Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper … M Ehara, P Piecuch, JJ Lutz, JR Gour Chemical Physics 399, 94-110, 2012 | 13 | 2012 |
| Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water JJ Lutz, P Piecuch Computational and Theoretical Chemistry 1040, 20-34, 2014 | 12 | 2014 |
| TA Weso lowski, P. Piecuch, and M. W loch G Fradelos, JJ Lutz J. Chem. Theory Comput 7, 1647, 2011 | 12 | 2011 |
| M. W loch, P. Xu, F. Zahariev, and MS Gordon GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... J. Chem. Phys 152, 154102, 2020 | 11 | 2020 |
| Reference dependence of the two-determinant coupled-cluster method for triplet and open-shell singlet states of biradical molecules JJ Lutz, M Nooijen, A Perera, RJ Bartlett The Journal of Chemical Physics 148 (16), 2018 | 9 | 2018 |
| Shifts in excitation energies induced by hydrogen bonding: A comparison of the embedding and supermolecular time-dependent density functional theory calculations with the … G Fradelos, JJ Lutz, TA Wesołowski, P Piecuch, M Włoch Advances in the Theory of Quantum Systems in Chemistry and Physics, 219-248, 2012 | 9 | 2012 |
| Shifts in excitation energies induced by hydrogen bonding: A comparison of the embedding and supermolecular time-dependent density functional theory calculations with the … G Fradelos, JJ Lutz, TA Wesołowski, P Piecuch, M Włoch Advances in the Theory of Quantum Systems in Chemistry and Physics, 219-248, 2012 | 9 | 2012 |
| Reactions between cold methyl halide molecules and alkali-metal atoms JJ Lutz, JM Hutson The Journal of Chemical Physics 140 (1), 2014 | 8 | 2014 |
