| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 723 | 2019 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 642 | 2021 |
| First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order S Prager, A Zech, F Aquilante, A Dreuw, TA Wesolowski The Journal of chemical physics 144 (20), 2016 | 39 | 2016 |
| Scorpionate ligands based on 2-Mercaptopyridine: a ligand with a greater propensity to sting? G Dyson, A Zech, BW Rawe, MF Haddow, A Hamilton, GR Owen Organometallics 30 (21), 5844-5850, 2011 | 36 | 2011 |
| Utilizing the 8-Methoxycyclooct-4-en-1-ide Unit As a Hydrogen Atom Acceptor en Route to “Metal–Borane Pincers” A Zech, MF Haddow, H Othman, GR Owen Organometallics 31 (19), 6753-6760, 2012 | 35 | 2012 |
| Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order S Prager, A Zech, TA Wesolowski, A Dreuw Journal of chemical theory and computation 13 (10), 4711-4725, 2017 | 25 | 2017 |
| Orthogonality of embedded wave functions for different states in frozen-density embedding theory A Zech, F Aquilante, TA Wesolowski The Journal of chemical physics 143 (16), 2015 | 25 | 2015 |
| Benchmark of excitation energy shifts from frozen-density embedding theory: introduction of a density-overlap-based applicability threshold A Zech, N Ricardi, S Prager, A Dreuw, TA Wesolowski Journal of chemical theory and computation 14 (8), 4028-4040, 2018 | 23 | 2018 |
| Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory N Ricardi, A Zech, Y Gimbal-Zofka, TA Wesolowski Physical Chemistry Chemical Physics 20 (41), 26053-26062, 2018 | 20 | 2018 |
| Ab initio quantum study of UV absorption spectra of cis-and trans-hexatriene A Komainda, A Zech, H Köppel Journal of Molecular Spectroscopy 311, 25-35, 2015 | 12 | 2015 |
| Effective two-body interactions C Mackie, A Zech, M Head-Gordon The Journal of Physical Chemistry A 125 (35), 7750-7758, 2021 | 11 | 2021 |
| Extension of frozen-density embedding theory for non-variational embedded wavefunctions A Zech, A Dreuw, TA Wesolowski The Journal of chemical physics 150 (12), 2019 | 10 | 2019 |
| Benchmark of the extension of frozen-density embedding theory to Nonvariational correlated methods: the embedded-MP2 case R Sen, CE Gonzalez-Espinoza, A Zech, A Dreuw, TA Wesolowski Journal of Chemical Theory and Computation 17 (7), 4049-4062, 2021 | 5 | 2021 |
| Homogeneity properties of the embedding potential in frozen-density embedding theory A Zech, F Aquilante, TA Wesolowski Molecular Physics 114 (7-8), 1199-1206, 2016 | 4 | 2016 |
| CateCom: a practical data-centric approach to categorization of computational models A Zech, T Bazhirov Journal of Chemical Information and Modeling 62 (5), 1268-1281, 2022 | 3 | 2022 |
| Dissociation of HCl in water nanoclusters: an energy decomposition analysis perspective A Zech, M Head-Gordon Physical Chemistry Chemical Physics 23 (47), 26737-26749, 2021 | 1 | 2021 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package W Skomorowski, PR Horn, AF White, P Pokhilko, N Mardirossian, Y Mao, ... Journal of Chemical Physics, 2021 | | 2021 |
| Development of Frozen-density Embedding Theory Methods with Correlated Wavefunctions A Zech éditeur non identifié, 2019 | | 2019 |
| Benchmark of excitation energy shifts from frozen-density embedding theory A Zech, N Ricardi, S Prager, A Dreuw, TA Wesolowski | | 2018 |
| Correction to Scorpionate Ligands Based on 2-Mercaptopyridine: A Ligand with a Greater Propensity to Sting? G Dyson, A Zech, BW Rawe, MF Haddow, A Hamilton, GR Owen Organometallics 30 (23), 6503-6503, 2011 | | 2011 |
Tomasz WesolowskiProfessor, University of GenevaVerified email at unige.ch
