| Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition A Saiz-Lopez, SP Sitkiewicz, D Roca-Sanjuán, JM Oliva-Enrich, ... Nature Communications 9 (1), 4796, 2018 | 133 | 2018 |
| Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines L Lescos, SP Sitkiewicz, P Beaujean, M Blanchard-Desce, B Champagne, ... Physical Chemistry Chemical Physics 22 (29), 16579-16594, 2020 | 62 | 2020 |
| Gas-phase photolysis of Hg (I) radical species: A new atmospheric mercury reduction process A Saiz-Lopez, AU Acuña, T Trabelsi, J Carmona-García, JZ Dávalos, ... Journal of the American Chemical Society 141 (22), 8698-8702, 2019 | 55 | 2019 |
| A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities P Besalú-Sala, SP Sitkiewicz, P Salvador, E Matito, JM Luis Physical Chemistry Chemical Physics 22 (21), 11871-11880, 2020 | 39 | 2020 |
| Choosing bad versus worse: predictions of two-photon-absorption strengths based on popular density functional approximations M Chołuj, MM Alam, MTP Beerepoot, SP Sitkiewicz, E Matito, K Ruud, ... Journal of Chemical Theory and Computation 18 (2), 1046-1060, 2022 | 38 | 2022 |
| Ab initio quantum-chemical computations of the absorption cross sections of HgX 2 and HgXY (X, Y= Cl, Br, and I): molecules of interest in the Earth's atmosphere SP Sitkiewicz, D Rivero, JM Oliva-Enrich, A Saiz-Lopez, D Roca-Sanjuán Physical Chemistry Chemical Physics 21 (1), 455-467, 2019 | 27 | 2019 |
| Ab initio quantum–chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere SP Sitkiewicz, JM Oliva, JZ Dávalos, R Notario, A Saiz–Lopez, DR Alcoba, ... The Journal of Chemical Physics 145 (24), 2016 | 24 | 2016 |
| Can density functional theory be trusted for high-order electric properties? The case of hydrogen-bonded complexes R Zalesny, M Medved’, SP Sitkiewicz, E Matito, JM Luis Journal of Chemical Theory and Computation 15 (6), 3570-3579, 2019 | 20 | 2019 |
| How reliable are modern density functional approximations to simulate vibrational spectroscopies? SP Sitkiewicz, R Zaleśny, E Ramos-Cordoba, JM Luis, E Matito The Journal of Physical Chemistry Letters 13 (25), 5963-5968, 2022 | 16 | 2022 |
| How Many Electrons Does a Molecular Electride Hold? SP Sitkiewicz, E Ramos-Cordoba, JM Luis, E Matito The Journal of Physical Chemistry A 125 (22), 4819-4835, 2021 | 13 | 2021 |
| Partition of optical properties into orbital contributions SP Sitkiewicz, M Rodriguez-Mayorga, JM Luis, E Matito Physical Chemistry Chemical Physics 21 (28), 15380-15391, 2019 | 8 | 2019 |
| Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment SP Sitkiewicz, E Matito, JM Luis, R Zaleśny Physical Chemistry Chemical Physics 25 (44), 30193-30197, 2023 | 4 | 2023 |
| Spurious oscillations caused by density functional approximations: Who is to blame? Exchange or correlation? SP Sitkiewicz, RR Ferradás, E Ramos-Cordoba, R Zaleśny, E Matito, ... Journal of chemical theory and computation 20 (8), 3144-3153, 2024 | 1 | 2024 |
| Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2, 2′-bithiophene dimer SP Sitkiewicz, MM Mikołajczyk, P Toman, R Zaleśny, W Bartkowiak Chemical Physics Letters 566, 67-70, 2013 | 1 | 2013 |
| Insights into the Efficient Quantum Chemical Simulations of Nonlinear Optical Properties S Sitkiewicz Universidad del País Vasco-Euskal Herriko Unibertsitatea, 2022 | | 2022 |
| Pitfall in simulations of vibronic TD-DFT spectra: Diagnosis and assessment SUPPORTING INFORMATION SP Sitkiewicz, E Matito, JM Luis, R Zalesny | | |
| Supplementary Information: How many electrons holds a molecular electride? SP Sitkiewicz, E Ramos-Cordoba, JM Luis, E Matito | | |
