| Quantitative wave function analysis for excited states of transition metal complexes S Mai, F Plasser, J Dorn, M Fumanal, C Daniel, L González Coordination Chemistry Reviews 361, 74-97, 2018 | 123 | 2018 |
| Towards an accurate and computationally-efficient modelling of Fe (II)-based spin crossover materials S Vela, M Fumanal, J Ribas-Arino, V Robert Physical Chemistry Chemical Physics 17 (25), 16306-16314, 2015 | 73 | 2015 |
| Enhanced visible-light-driven hydrogen production through MOF/MOF heterojunctions S Kampouri, FM Ebrahim, M Fumanal, M Nord, PA Schouwink, R Elzein, ... ACS Applied Materials & Interfaces 13 (12), 14239-14247, 2021 | 72 | 2021 |
| Strong influence of decoherence corrections and momentum rescaling in surface hopping dynamics of transition metal complexes F Plasser, S Mai, M Fumanal, E Gindensperger, C Daniel, L González Journal of Chemical Theory and Computation 15 (9), 5031-5045, 2019 | 60 | 2019 |
| Charge separation and charge carrier mobility in photocatalytic metal‐organic frameworks M Fumanal, A Ortega‐Guerrero, KM Jablonka, B Smit, I Tavernelli Advanced Functional Materials 30 (49), 2003792, 2020 | 59 | 2020 |
| Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects S Mai, H Gattuso, M Fumanal, A Muñoz-Losa, A Monari, C Daniel, ... Physical Chemistry Chemical Physics 19 (40), 27240-27250, 2017 | 49 | 2017 |
| Lattice-solvent effects in the spin-crossover of an Fe (II)-based material. The key role of intermolecular interactions between solvent molecules M Fumanal, F Jimenez-Gravalos, J Ribas-Arino, S Vela Inorganic Chemistry 56 (8), 4474-4483, 2017 | 47 | 2017 |
| Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics M Fumanal, E Gindensperger, C Daniel Journal of Chemical Theory and Computation 13 (3), 1293-1306, 2017 | 47 | 2017 |
| Thermal spin crossover in Fe (II) and Fe (III). Accurate spin state energetics at the solid state S Vela, M Fumanal, J Cirera, J Ribas-Arino Physical Chemistry Chemical Physics 22 (9), 4938-4945, 2020 | 43 | 2020 |
| On the zeroth‐order hamiltonian for CASPT 2 calculations of spin crossover compounds S Vela, M Fumanal, J Ribas‐Ariño, V Robert Journal of Computational Chemistry 37 (10), 947-953, 2016 | 39 | 2016 |
| Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based metal–organic framework A Ortega-Guerrero, M Fumanal, G Capano, I Tavernelli, B Smit Chemistry of Materials 32 (10), 4194-4204, 2020 | 36 | 2020 |
| Interstate vibronic coupling constants between electronic excited states for complex molecules M Fumanal, F Plasser, S Mai, C Daniel, E Gindensperger The Journal of Chemical Physics 148 (12), 2018 | 36 | 2018 |
| Description of excited states in [Re(Imidazole)(CO)3(Phen)]+ including solvent and spin‐orbit coupling effects: Density functional theory versus multiconfigurational … M Fumanal, C Daniel Journal of Computational Chemistry 37 (27), 2454-2466, 2016 | 34 | 2016 |
| Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]•+···[TTF]•+ Long, Multicenter Bonds at … M Fumanal, M Capdevila-Cortada, JS Miller, JJ Novoa Journal of the American Chemical Society 135 (37), 13814-13826, 2013 | 32 | 2013 |
| Ultrafast intersystem crossing vs internal conversion in α-diimine transition metal complexes: Quantum evidence M Fumanal, E Gindensperger, C Daniel The Journal of Physical Chemistry Letters 9 (17), 5189-5195, 2018 | 31 | 2018 |
| Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+ M Fumanal, LK Wagner, S Sanvito, A Droghetti Journal of chemical theory and computation 12 (9), 4233-4241, 2016 | 30 | 2016 |
| Designing singlet fission candidates from donor–acceptor copolymers JT Blaskovits, M Fumanal, S Vela, C Corminboeuf Chemistry of Materials 32 (15), 6515-6524, 2020 | 29 | 2020 |
| Insights into the magnetism and phase transitions of organic radical-based materials M Deumal, S Vela, M Fumanal, J Ribas-Arino, JJ Novoa Journal of Materials Chemistry C 9 (33), 10624-10646, 2021 | 28 | 2021 |
| Energy-based descriptors for photo-catalytically active metal–organic framework discovery M Fumanal, G Capano, S Barthel, B Smit, I Tavernelli Journal of materials chemistry A 8 (8), 4473-4482, 2020 | 28 | 2020 |
| Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re (CO) 3 (phen)(L)]+(L= imidazole, pyridine): non-adiabatic quantum dynamics M Fumanal, E Gindensperger, C Daniel Physical Chemistry Chemical Physics 20 (2), 1134-1141, 2018 | 25 | 2018 |
