Segui
Maristella Alessio
Maristella Alessio
Department of Chemistry, KU Leuven, 3001 Leuven, Belgium
Email verificata su kuleuven.be - Home page
Titolo
Citata da
Citata da
Anno
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
1542013
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
1412015
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
1202016
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
332020
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
332018
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
312018
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
272018
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
142021
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
102023
Multi-Level Energy Landscapes: The MonaLisa Program
FA Bischoff, M Alessio, M John, M Rybicki, J Sauer
Humboldt-University of Berlin, 2017
102017
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
42023
Coupled-Cluster Treatment of Complex Open-Shell Systems: The Case of Single-Molecule Magnets
M Alessio, GP Paran, C Utku, A Grueneis, TC Jagau
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
2024
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
2023
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
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–17