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List of works by Maria Fumanal

Absorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge Transport

scientific article published on 30 August 2018

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

scientific article published on 11 September 2020

Charge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin protein

scientific article published on 11 January 2019

Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal Complexes

scientific article published on 27 June 2019

Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.

scientific article

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+

scientific article published on 23 August 2016

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

scientific article published on 04 November 2020

Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding

scientific article published on 01 June 2015

Electronic 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.

scientific article

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

scientific article published in 2020

Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions

scientific article published on 22 March 2021

Excited-State Reactivity of [Mn(im)(CO)(phen)]: A Structural Exploration

scientific article published on 12 September 2018

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects

scientific article published on 6 October 2017

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

scientific article published on 10 September 2020

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

scientific article published on 17 April 2020

Interstate vibronic coupling constants between electronic excited states for complex molecules.

scientific article published in March 2018

Intriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) Complexes

scientific article published on 29 May 2019

Keys for the existence of stable dimers of bis-tetrathiafulvalene (bis-TTF)-functionalized molecular clips presenting [TTF](•+)···[TTF](•+) long, multicenter bonds at room temperature.

scientific article

Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules.

scientific article published on 23 March 2017

Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re(CO)3(phen)(L)]+ (L = imidazole, pyridine): non-adiabatic quantum dynamics

scientific article published on 14 December 2017

New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32- species

scientific article

On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals

scientific article published on 7 October 2014

On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds

scientific article published on 23 December 2015

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective

scientific article published on 25 August 2020

Origin of Bistability in the Butyl-Substituted Spirobiphenalenyl-Based Neutral Radical Material

scientific article published on 31 March 2017

Quantitative wave function analysis for excited states of transition metal complexes

The origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)2]

scientific article published on 07 November 2014

The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets

scientific article published on 01 July 2016

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

scientific article published on 01 March 2020

Three Redox States of a Diradical Acceptor-Donor-Acceptor Triad: Gating the Magnetic Coupling and the Electron Delocalization

scientific article published on 27 May 2016

Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.

scientific article published on 4 June 2015

Towards the tailored design of benzotriazinyl-based organic radicals displaying a spin transition

scientific article published on 01 November 2015

Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics.

scientific article

Ultrafast Intersystem Crossing vs Internal Conversion in α-Diimine Transition Metal Complexes: Quantum Evidence

article

Understanding room-temperature π-dimerisation of radical ions: intramolecular π-[TTF]22+ in functionalised calix[4]arenes

scientific article published on 19 January 2017

Unravelling the Key Driving Forces of the Spin Transition in π-Dimers of Spiro-biphenalenyl-Based Radicals

scientific article published on 29 September 2015

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