| Geometrical correction for the inter-and intramolecular basis set superposition error in periodic density functional theory calculations JG Brandenburg, M Alessio, B Civalleri, MF Peintinger, T Bredow, ... The Journal of Physical Chemistry A 117 (38), 9282-9292, 2013 | 162 | 2013 |
| Accurate adsorption thermodynamics of small alkanes in zeolites. Ab initio theory and experiment for H-chabazite GM Piccini, M Alessio, J Sauer, Y Zhi, Y Liu, R Kolvenbach, A Jentys, ... The Journal of Physical Chemistry C 119 (11), 6128-6137, 2015 | 156 | 2015 |
| Ab initio calculation of rate constants for molecule–surface reactions with chemical accuracy GM Piccini, M Alessio, J Sauer Angewandte Chemie 128 (17), 5321-5323, 2016 | 127 | 2016 |
| Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites FR Rehak, GM Piccini, M Alessio, J Sauer Physical Chemistry Chemical Physics 22 (14), 7577-7585, 2020 | 41 | 2020 |
| Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI GM Piccini, M Alessio, J Sauer Physical Chemistry Chemical Physics 20 (30), 19964-19970, 2018 | 41 | 2018 |
| Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface M Alessio, D Usvyat, J Sauer Journal of Chemical Theory and Computation 15 (2), 1329-1344, 2018 | 38 | 2018 |
| Chemically accurate adsorption energies for methane and ethane monolayers on the MgO (001) surface M Alessio, FA Bischoff, J Sauer Physical Chemistry Chemical Physics 20 (15), 9760-9769, 2018 | 36 | 2018 |
| Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets M Alessio, AI Krylov J. Chem. Theory Comput. 17, 4225−4241, 2021 | 14 | 2021 |
| Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians S Kotaru, S Kähler, M Alessio, AI Krylov Journal of Computational Chemistry 44 (3), 367-380, 2023 | 11 | 2023 |
| Multi-Level Energy Landscapes: The MonaLisa Program FA Bischoff, M Alessio, M John, M Rybicki, J Sauer Humboldt-University of Berlin, 2017 | 11 | 2017 |
| Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior M Alessio, S Kotaru, G Giudetti, AI Krylov The Journal of Physical Chemistry C 127 (7), 3647-3659, 2023 | 9 | 2023 |
| Influence of Transition Metal Electron Configuration on the Structure of Metal–EDTA Complexes MM Foreman, M Alessio, AI Krylov, JM Weber The Journal of Physical Chemistry A 127 (10), 2258-2264, 2023 | 3 | 2023 |
| Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets M Alessio, GP Paran, C Utku, A Grüneis, TC Jagau Physical Chemistry Chemical Physics 26 (24), 17028-17041, 2024 | 1 | 2024 |
| Signatures of s-wave scattering in bound electronic states RE Moorby, V Parravicini, M Alessio, TC Jagau Physical Chemistry Chemical Physics 26 (8), 6532-6539, 2024 | 1 | 2024 |
| Dissociative Electron Attachment on Metal Surfaces: The Case of HCl– on Au(111) RE Moorby, V Parravicini, TC Jagau, M Alessio The Journal of Physical Chemistry C 128 (37), 15421-15430, 2024 | | 2024 |
| Quantum Chemical Study of Nickelocene: From Magnetic Molecules to Materials M Alessio, A Krylov APS March Meeting Abstracts 2023, G58. 003, 2023 | | 2023 |
| ezMagnet v1. 0 M Alessio, AI Krylov | | 2021 |
| Hybrid QM: QM Methods for Extended Periodic Systems M Alessio Humboldt-Universität zu Berlin, 2018 | | 2018 |
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinVerified email at chemie.hu-berlin.de