A5019823749- Spectroscopy and Quantum Chemical Studies
- Molecular spectroscopy and chirality
- Organic Electronics and Photovoltaics
- Photoreceptor and optogenetics research
- Machine Learning in Materials Science
- Molecular Junctions and Nanostructures
- Photochemistry and Electron Transfer Studies
- Luminescence and Fluorescent Materials
- Axial and Atropisomeric Chirality Synthesis
- Organic Light-Emitting Diodes Research
- Advanced Chemical Physics Studies
- X-ray Diffraction in Crystallography
- Organic and Molecular Conductors Research
- Crystallization and Solubility Studies
- Neural dynamics and brain function
- Photosynthetic Processes and Mechanisms
- Molecular Communication and Nanonetworks
- Chemical Synthesis and Analysis
- Crystallography and molecular interactions
- Conducting polymers and applications
- Force Microscopy Techniques and Applications
- Fullerene Chemistry and Applications
- Magnetism in coordination complexes
- Quantum, superfluid, helium dynamics
- Plant-derived Lignans Synthesis and Bioactivity
University of Siena
2020-2025
Industriale Chimica (Italy)
2016-2021
University of Basilicata
2008-2020
University of Liverpool
2017-2020
Swiss Federal Laboratories for Materials Science and Technology
2019
Liverpool Hospital
2019
University of Warwick
2016-2017
Coventry (United Kingdom)
2017
University of Pisa
2011-2016
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry
2013-2015
Combining electronic and structural similarity between organic donors in kernel based machine learning methods allows to predict photovoltaic efficiencies reliably.
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in stable branch package or via interfaces other packages. These span wide range topics computational and presented thematic sections: electronic structure theory, spectroscopy simulations, analytic gradients molecular optimizations, ab initio dynamics, new features. This report offers an overview chemical phenomena processes can...
A large set of candidates for singlet fission, one the most promising processes able to improve efficiency solar cells, are identified by screening a database known molecular materials.
High power conversion efficiency are displayed by organic solar cells with small energy gap between LUMO+1 and LUMO orbitals.
Abstract Designing molecular materials with very large exciton diffusion lengths would remove some of the intrinsic limitations present-day organic optoelectronic devices. Yet, nature excitons in these is still not sufficiently well understood. Here we present Frenkel surface hopping, an efficient method to propagate through truly nano-scale by solving time-dependent Schrödinger equation coupled nuclear motion. We find a clear correlation between constant and quantum delocalization exciton....
Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral...
We present a deep learning model able to predict excited singlet–triplet gaps with mean absolute error (MAE) of ≈20 meV obtain potential inverted (IST) candidates. exploit cutting-edge spherical message passing graph neural networks designed specifically for generating 3D representations in molecular learning. In nutshell, the takes as input list unsaturated heavy atom Cartesian coordinates and atomic numbers, producing output. exploited available large data collections train on ≈40,000...
Abstract In this work an instance of the general problem occurring when optimizing multicomponent materials is treated: can components be optimized separately or optimization should occur simultaneously? This investigated from a computational perspective in domain donor–acceptor pairs for organic photovoltaics, since most experimental research reports each component separately. A collection donors and acceptors recently analyzed used to train nonlinear machine learning models different...
Abstract A large database of known molecular semiconductors is used to define a plausible physical limit the charge carrier mobility achievable within this materials class. From detailed study desirable properties in dataset, it possible establish whether such can be optimized independently and what would reasonably optimum for each them. All relevant parameters are computed from set almost five thousand semiconductors, finding that best not ideal with respect all properties. These...
125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database 40 000 molecular semiconductors. Most them new and some do not belong to the class donor–acceptor molecules.
Abstract The understanding of how the rhodopsin sequence can be modified to exactly modulate spectroscopic properties its retinal chromophore, is a prerequisite for rational design more effective optogenetic tools. One key problem that establishing rules satisfied achieving highly fluorescent rhodopsins with near infrared absorption. In present paper we use multi-configurational quantum chemistry construct computer model recently discovered natural rhodopsin, Neorhodopsin, displaying such...
We present a data set of 48182 organic semiconductors, constituted molecules that were prepared with documented synthetic pathway and are stable in solid state. based our search on the Cambridge Structural Database, from which we selected semiconductors computational funnel procedure. For each entry provide electronic properties relevant for materials research, wavefunction further calculations and/or analyses. This has low bias because it was not built designed electronics, thus provides an...
Chemical investigation of the fungal strain Microdiplodia sp. isolated from shrub Lycium intricatum led to isolation four new compounds: a hexahydroxanthone (2), 2,3-dihydrochroman-4-one (3), 7-oxoxanthone derivative (4), and 1,4-oxazepan-7-one (5). The relative configurations compounds were determined by intensive NMR investigations, notably NOESY experiments at different temperatures. absolute well-known metabolite diversonol (1) other xanthone derivatives (3, 4) established means TDDFT...
Bidentate enantiopure Schiff base ligands, (R or S)-N-1-(Ar)ethyl-2-oxo-1-naphthaldiminate (R- S-N^O), diastereoselectively provide Λ- Δ-chiral-at-metal four-coordinated Zn(R- S-N^O)2 {Ar = C6H5; Zn-1R Zn-1S and p-C6H4OMe; Zn-2R Zn-2S}. Two R- S-N^O-chelate ligands coordinate to the zinc(II) in a tetrahedral mode induce Δ-configuration at zinc metal center. In solid state, S-ligand gives Δ-Zn configuration, respectively, forms crystals. Single crystal structure determinations show two...
While the intrinsically multi-scale nature of most advanced materials necessitates use cost-effective computational models based on classical physics, a reliable description structure and dynamics their components often requires quantum-mechanical treatment. In this work, we present JOYCE3.0, software package for parameterization accurate, quantum-mechanically derived force-fields (QMD-FFs). Since its original release, code has been extensively automated expanded, with all novel...
The diverse biological functions of rhodopsins are all triggered by photoexcitation retinal protonated Schiff base chromophores. This diversity can be traced back not only to variations in the protein scaffolds which chromophore is embedded, but also different isomeric forms itself, whose role crucial several processes. Although most computational approaches for these systems often require classical molecular dynamics, efforts providing a set parameters able accurately and consistently model...
The diverse biological functions of rhodopsins are all triggered by photoexcitation retinal protonated Schiff base chromophores. This diversity can be traced back not only to variations in the protein scaffolds which chromophore is embedded, but also different isomeric forms itself, whose role crucial several processes. Although most computational approaches for these systems often require classical molecular dynamics, efforts providing a set parameters able accurately and consistently model...
While the intrinsically multiscale nature of most advanced materials necessitates use cost-effective computational models based on classical physics, a reliable description structure and dynamics their components often requires quantum-mechanical treatment. In this work, we present JOYCE3.0, software package for parametrization accurate, quantum-mechanically derived force fields (QMD-FFs). Since its original release, code has been extensively automated expanded, with all novel...
We computed the optical properties of a large set molecular crystals (∼2200 structures) composed molecules whose lowest excited states are strongly coupled and generate wide excitonic bands. Such bands classified in terms their dimensionality (1-, 2-, 3-dimensional), position optically allowed state relation with density states, presence Davydov splitting. The survey confirms that one-dimensional aggregates rare highlighting need to go beyond simple low-dimensional models. Furthermore, this...
We considered a database of tens thousands known organic semiconductors and identified those compounds with computed electronic properties (orbital energies, excited state oscillator strengths) that would make them suitable as nonfullerene electron acceptors in solar cells. The range parameters for the desirable is determined from set experimentally characterized high-efficiency acceptors. This search leads to ∼30 lead never before photovoltaic applications. then proceed modify these bring...
Abstract The lack of a theory capable connecting the amino acid sequence light-absorbing protein with its fluorescence brightness is hampering development tools for understanding neuronal communications. Here we demonstrate that can be established by constructing quantum chemical models set Archaerhodopsin reporters in their electronically excited state. We found experimentally observed increase yield proportional to computed decrease energy difference between fluorescent state and nearby...
Abstract Two new chromones, phomochromone A and B ( 1 2 ), one natural cyclopentenone derivative, phomotenone 3 together with six known compounds, phomosines A–D 4 – 7 (1 S ,2 ,4 )‐trihydroxy‐ p ‐menthane 8 5‐methylmellein 9 have been isolated from the endophytic fungus Phomopsis sp. through a bioassay‐guided procedure. The structures of compounds were assigned on basis H 13 C NMR spectra, DEPT, 2D COSY, HMQC, HMBC, NOESY experiments, supported by molecular modelling. absolute configurations...
In this paper, we adopt an approach suitable for monitoring the time evolution of intramolecular contribution to spectral density a set identical chromophores embedded in their respective environments. We apply proposed method Fenna-Matthews-Olson (FMO) complex, with objective quantify differences among site-dependent densities and impact such on exciton dynamics system. Our takes advantage vertical gradient approximation reduce computational demands normal modes analysis. show that region...
Aggregates of chiral polythiophenes (PTs) show exciton-coupled electronic circular dichroism (ECD) spectra with a unique vibronic structure, which can be reproduced by quantum dynamical simulations on the coupled states small dimeric models.
The effect of alkyl side chains on the electron transport properties non-fullerene acceptors is assessed, concluding that main influence crystal packing rather than dynamic disorder.