Maria Fumanal
Maria Fumanal
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Designing singlet fission candidates from donor–acceptor copolymers
JT Blaskovits, M Fumanal, S Vela, C Corminboeuf
Chemistry of Materials 32 (15), 6515-6524, 2020
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
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
Three redox states of a diradical acceptor–donor–acceptor triad: gating the magnetic coupling and the electron delocalization
M Souto, V Lloveras, S Vela, M Fumanal, I Ratera, J Veciana
The Journal of Physical Chemistry Letters 7 (12), 2234-2239, 2016
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