about
New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32- speciesElectronic and Photophysical Properties of [Re (L)(CO)3(phen)](+) and [Ru(L)2(bpy)2](2+) (L = imidazole), Building Units for Long-Range Electron Transfer in Modified Blue Copper Proteins.Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics.Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals.Keys for the existence of stable dimers of bis-tetrathiafulvalene (bis-TTF)-functionalized molecular clips presenting [TTF](•+)···[TTF](•+) long, multicenter bonds at room temperature.Three Redox States of a Diradical Acceptor-Donor-Acceptor Triad: Gating the Magnetic Coupling and the Electron Delocalization.Origin of Bistability in the Butyl-Substituted Spirobiphenalenyl-Based Neutral Radical Material.Understanding room-temperature π-dimerisation of radical ions: intramolecular π-[TTF]22+ in functionalised calix[4]arenes.Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules.Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects.Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re(CO)3(phen)(L)]+ (L = imidazole, pyridine): non-adiabatic quantum dynamics.Interstate vibronic coupling constants between electronic excited states for complex molecules.Excited-State Reactivity of [Mn(im)(CO)(phen)]: A Structural ExplorationQuantitative wave function analysis for excited states of transition metal complexesCharge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin proteinElectronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter BondingAbsorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge TransportUltrafast Intersystem Crossing vs Internal Conversion in α-Diimine Transition Metal Complexes: Quantum EvidenceDiffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compoundsThe quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnetsThe origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)2]Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transitionUnravelling the Key Driving Forces of the Spin Transition in π-Dimers of Spiro-biphenalenyl-Based RadicalsThermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid stateIntriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) ComplexesComputational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal Complexes
P50
Q33772152-6302BD2E-1C51-4D79-A8C4-938E44810B6AQ36098671-D4753972-C96A-4A45-BE70-36AE79ABC14AQ36100675-03A5B8D6-E5F9-4F74-A28A-8B47BB6F3368Q36278283-A459316E-CFBC-42B5-9926-EB7E1645F5D6Q38999700-E9A929B8-BA76-48E2-9FB5-0AD0AF03E623Q39117232-9CA7E45C-046B-4119-BA49-8B09906F502AQ46208685-84E014DE-CDAF-43CF-BEA5-637F8B98CFE7Q46541630-0C02DD84-B213-417D-A691-0511F38A95CBQ48043011-A860E67A-885E-40BA-AC67-688C7676DC79Q48049408-04E0D9CC-C429-46FA-B441-87CBE1946604Q48370147-4741A948-1E0E-4694-8D6A-86B31A6E968BQ49563988-2258F3CF-5325-4C97-82D4-70E67D3CCAF7Q49849298-FB14762E-C889-4A7A-843A-E84DAADB6AEAQ52335734-42681E8C-C7B2-4EB4-882D-2A0245DDF26AQ57112572-80D4E5B7-D9E5-4E23-A348-65E75C7D3D1AQ57399962-52A24715-84DB-4278-8B22-6426998F92CCQ58087170-3BCF6FC9-A472-4DD7-8C70-FD42266444D9Q58361927-F0436591-4FFE-481C-8D58-8A8577D011A6Q61478705-9E2DAB6B-579C-4469-96A5-5FE11B52FBEAQ61478706-BE6970F2-E691-4B40-A247-4F0541382090Q61478713-5D0DB8BD-1A5F-4417-BFB5-3662EDB4B362Q61478715-041C4B49-AB43-4545-B06F-6499BF65D3CCQ61478717-6545BD29-6FB9-47CF-8F95-B89D85391ACAQ61478721-9674E912-D202-4FAE-9D15-F15802DF56F7Q61478723-06F6E2AE-3D39-4290-AB4A-D64284F96888Q61478725-ED2AE3DE-2C78-4951-97F1-0A1AB72DB3C0Q89873313-0553500B-265B-45C5-892E-665B89A123E3Q92369360-4B864F77-6CE6-4CAB-BE5C-9BBCE99133E7Q93095444-91F6261A-9162-4A2B-B6D2-2F4558C448F5
P50
description
hulumtuese
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Maria Fumanal
@ast
Maria Fumanal
@en
Maria Fumanal
@es
Maria Fumanal
@nl
Maria Fumanal
@sl
type
label
Maria Fumanal
@ast
Maria Fumanal
@en
Maria Fumanal
@es
Maria Fumanal
@nl
Maria Fumanal
@sl
prefLabel
Maria Fumanal
@ast
Maria Fumanal
@en
Maria Fumanal
@es
Maria Fumanal
@nl
Maria Fumanal
@sl
P106
P21
P31
P496
0000-0002-4175-8876