| Fast and accurate quantum crystallography: from small to large, from light to heavy LA Malaspina, EK Wieduwilt, J Bergmann, F Kleemiss, B Meyer, ... The journal of physical chemistry letters 10 (22), 6973-6982, 2019 | 64 | 2019 |
| Climbing Jacob’s Ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate X-ray determinations of hydrogen atom positions EK Wieduwilt, G Macetti, A Genoni The Journal of Physical Chemistry Letters 12 (1), 463-471, 2020 | 29 | 2020 |
| Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal EK Wieduwilt, G Macetti, LA Malaspina, D Jayatilaka, S Grabowsky, ... Journal of Molecular Structure 1209, 127934, 2020 | 29 | 2020 |
| NCI-ELMO: A new method to quickly and accurately detect noncovalent interactions in biosystems D Arias-Olivares, EK Wieduwilt, J Contreras-García, A Genoni Journal of Chemical Theory and Computation 15 (11), 6456-6470, 2019 | 28 | 2019 |
| Localized molecular orbital-based embedding scheme for correlated methods G Macetti, EK Wieduwilt, X Assfeld, A Genoni Journal of Chemical Theory and Computation 16 (6), 3578-3596, 2020 | 21 | 2020 |
| A step toward the quantification of noncovalent interactions in large biological systems: The independent gradient model-extremely localized molecular orbital approach EK Wieduwilt, JC Boisson, G Terraneo, E Hénon, A Genoni Journal of Chemical Information and Modeling 61 (2), 795-809, 2021 | 18 | 2021 |
| QM/ELMO: A multi-purpose fully quantum mechanical embedding scheme based on extremely localized molecular orbitals G Macetti, EK Wieduwilt, A Genoni The Journal of Physical Chemistry A 125 (13), 2709-2726, 2021 | 15 | 2021 |
| Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules F Kleemiss, EK Wieduwilt, E Hupf, MW Shi, SG Stewart, D Jayatilaka, ... Chemistry–A European Journal 27 (10), 3407-3419, 2021 | 9 | 2021 |
| The N, N, N-trimethylammonium moiety as tetrel bond donor site: crystallographic and computational studies A Daolio, EK Wieduwilt, A Pizzi, A Genoni, G Resnati, G Terraneo Physical Chemistry Chemical Physics 24 (40), 24892-24901, 2022 | 7 | 2022 |
| Extending libraries of extremely localized molecular orbitals to metal organic frameworks: a preliminary investigation EK Wieduwilt, G Macetti, R Scatena, P Macchi, A Genoni Crystals 11 (2), 207, 2021 | 7 | 2021 |
| Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses EK Wieduwilt, RA Boto, G Macetti, R Laplaza, J Contreras-García, ... Journal of Chemical theory and Computation 19 (3), 1063-1079, 2023 | 4 | 2023 |
| A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions EK Wieduwilt, LL Leggio, ED Hedegård Dalton Transactions 53 (13), 5796-5807, 2024 | 3 | 2024 |
| Nickel and Palladium Complexes of a PP(O)P Pincer Ligand Based upon a peri-Substituted Acenaphthyl Scaffold and a Secondary Phosphine Oxide D Duvinage, P Puylaert, EK Wieduwilt, LA Malaspina, AJ Edwards, E Lork, ... Inorganic chemistry 61 (22), 8406-8418, 2022 | 3 | 2022 |
| Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family MM Hagemann, EK Wieduwilt, ED Hedegård Chemical Science 15 (7), 2558-2570, 2024 | 2 | 2024 |
| Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase: H2O2- versus O2-Activation MM Hagemann, EK Wieduwilt, U Ryde, ED Hedegård Inorganic Chemistry, 2024 | | 2024 |
| Comparison of oxidative damage and protection mechanisms for two members of the AA9 LPMO family M Hagemann, E Wieduwilt, E Hedegård Warsaw, Poland, 70, 2023 | | 2023 |
| Exploring off-path reactions of lytic polysaccharide monooxygenases EK Wieduwilt, MM Hagemann, U Ryde, ED Hedegård Warsaw, Poland, 54, 2023 | | 2023 |
| Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions EK Wieduwilt Université de Lorraine, 2021 | | 2021 |
| NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules EK Wieduwilt, R Laplaza, G Macetti, D Arias-Olivares, F Peccati, ... Acta Crystallographica Section A: Foundations and Advances 77, C120-C120, 2021 | | 2021 |
| Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals G Macetti, EK Wieduwilt, A Genoni ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 77, C70-C70, 2021 | | 2021 |
