A5014428406- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Molecular Junctions and Nanostructures
- Supramolecular Self-Assembly in Materials
- Organic Electronics and Photovoltaics
- Porphyrin and Phthalocyanine Chemistry
- Conducting polymers and applications
- Spectroscopy and Quantum Chemical Studies
- Surface Chemistry and Catalysis
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- Luminescence and Fluorescent Materials
- Synthesis and Properties of Aromatic Compounds
- Photochemistry and Electron Transfer Studies
- Organic Light-Emitting Diodes Research
- Data Visualization and Analytics
- DNA and Nucleic Acid Chemistry
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Photoreceptor and optogenetics research
- Molecular spectroscopy and chirality
- Catalytic Cross-Coupling Reactions
- Advanced Fluorescence Microscopy Techniques
- Advanced Chemical Physics Studies
- Supramolecular Chemistry and Complexes
- Polydiacetylene-based materials and applications
KTH Royal Institute of Technology
2010-2025
Linköping University
2015-2024
Swedish e-Science Research Centre
2015-2023
Indian Institute of Science Bangalore
2023
Laboratoire de Synthèse Organique
2019
Norrköping Hospital
2019
Technologies pour la Santé
2018-2019
University of Mons
2008-2015
Computational Physics (United States)
2015
Novel (United States)
2014
Abstract Despite great challenges, the development of new molecular structures with multiple and even conflicting characteristics are eagerly pursued for exploring advanced applications. To develop high-performance chiral organic semiconducting molecules, a distorted π-system is required strong coupling circularly polarized light (CPL), whereas planar π-stacking systems necessary high charge-carrier mobility. address this dilemma, in work, we introduce skeleton merging approach through...
Interfacing electronics with neural tissue is crucial for understanding complex biological functions, but conventional bioelectronics consist of rigid electrodes fundamentally incompatible living systems. The difference between static solid-state and dynamic matter makes seamless integration the two challenging. To address this incompatibility, we developed a method to dynamically create soft substrate-free conducting materials within environment. We demonstrate in vivo electrode formation...
Abstract Organic semiconductors are characterized by localized states whose energies predominantly determined electrostatic interactions with their immediate molecular environment. As a result, the details of energy landscape at heterojunctions between different organic cannot simply be deduced from those individual semiconductors, and they have so far remained largely unexplored. Here, microelectrostatic computations performed to clarify nature electronic structure geminate pair energetics...
The controlled preparation of chiral structures is a contemporary challenge for supramolecular science because the interesting properties that can arise from resulting materials, and here we show synthetic nonamphiphilic C(3) compound containing π-functional tetrathiafulvalene units form this kind object. We describe synthesis, characterization, self-assembly in solution solid state enantiopure materials. Circular dichroism (CD) measurements optical activity presence twisted stacks...
This study presents the influence of various substituents on photophysical features heteroleptic copper(I) complexes bearing both N-heterocyclic carbene (NHC) and dipyridylamine (dpa = skeleton corresponding to ligand L1) ligands. The luminescent properties have been compared our recently reported archetypal blue emitting [Cu(IPr)(dpa)][PF6] complex. choice ligands has guided explore effect electron donor/acceptor "push–pull" emission wavelengths photoluminescence quantum yields. A selection...
We describe the synthesis of new cationic tricoordinated copper complexes bearing bidentate pyridine-type ligands and N-heterocyclic carbene as ancillary ligands. These were fully characterized by NMR, electrochemistry, X-ray analysis, photophysical studies in different environments. Density functional theory calculations also undertaken to rationalize assignment electronic structure properties. possess a stabilizing CH−π interaction leading high stability both solid liquid states. In...
Abstract Artificial light-harvesting systems have until now not been able to self-assemble into structures with a large photon capture cross-section that upon stimulus reversibly can switch an inactive state. Here we describe simple and robust F L -dipeptide construct which meso -tetraphenylporphyrin has appended self-assembles fibrils, platelets or nanospheres depending on the solvent composition. The functioning as quenched antennas, give intense excitonic couplets in electronic circular...
Abstract Tunable dynamic networks of cellulose nanofibrils (CNFs) are utilized to prepare high‐performance polymer gel electrolytes. By swelling an anisotropically dewatered, but never dried, CNF in acidic salt solutions, a highly sparse network is constructed with fraction CNFs as low 0.9%, taking advantage the very high aspect ratio and ultra‐thin thickness (micrometers long 2–4 nm thick). These expose interfacial areas can accommodate massive amounts ionic conductive liquid polyethylene...
The preparation and the characterization of nanotubes-reinforced poly(dimethyl)siloxane nanocomposites is reported. Surprisingly use "self pure" multiwall carbon nanotubes, that is, without any surface functionalization or specific treatment, turns out to be most efficient approach impart new key-properties silicone matrix.
The electronic structure at organic/organic interfaces plays a key role, among others, in defining the quantum efficiency of organics-based photovoltaic cells. Here, we perform quantum-chemical and microelectrostatic calculations on molecular aggregates various sizes shapes to characterize interfacial dipole moment pentacene/C60 heterojunctions. results show that mostly originates polarization effects due asymmetry multipolar expansion density distribution between interacting molecules,...
A synthetic strategy was developed for the preparation of porphyrins containing between one and four stereogenic centers, such that their molecular weights vary only as a result methyl groups which give chiral forms. The low-dimensional nanoscale aggregates these compounds reveal profound effects this varying chirality on supramolecular structure optical activity. number centers influences significantly self-assembly porphyrin molecules described here. scanning tunneling microscopy study...
By replacing the central thiophene unit of an anionic pentameric oligothiophene with other heterocyclic moities, a palette thiophene-based ligands distinct fluorescent properties were synthesized. All displayed superior selectivity towards recombinant amyloid fibrils as well disease-associated protein aggregates in tissue sections.
The potential of conjugated polymers to compete with inorganic materials in the field semiconductor is conditional on fine-tuning charge carriers mobility. latter closely related material morphology, and various studies have shown that bottleneck for transport connectivity between well-ordered crystallites, a high degree $\ensuremath{\pi}\text{\ensuremath{-}}\ensuremath{\pi}$ stacking, dispersed into disordered matrix. However, at this time there lack theoretical descriptions accounting link...
Poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) is one of the most important mixed electron-ion conducting polymers, where efficiency ion transport crucial for many its applications. Despite impressive experimental progress in determination ionic mobilities PEDOT:PSS, fundamentals this material remain poorly understood, and theoretical insight into diffusion on microscopical level completely missing. In present paper, a Martini 3 coarse-grained molecular dynamics (MD)...
A molecular model system of tetraphenyl porphyrins (TPP) adsorbed on metallic substrates is systematically investigated within a joint scanning tunnelling microscopy/molecular modelling approach. The conformation TPP molecules, their adsorption gold surface and the growth highly ordered islands are modelled with combination density functional theory dynamic force field methods. results indicate subtle interplay between different contributions. molecule–substrate interaction causes bending...
A semiempirical quantum-chemical model based on a fragment orbital formalism is presented to assess molecular parameters relevant charge transport in organic crystals. The mixed valence bond/Hartree--Fock approach provides an efficient integrated framework evaluate the electronic polarization effects induced by localized carriers and associated impact matrix elements mediating electron migration hopping regime. This formalism, applied here anthracene clusters of increasing sizes...
Abstract Amplification of chirality has been reported in polymeric systems. It also shown that related effects can occur polymer‐like dynamic supramolecular aggregates, if a subtle balance between noncovalent interactions allows the coupling chiral information and cooperative aggregation process. In this context, we report strong majority‐rules effect formation nanotubes from bisurea monomers. Furthermore, similar helical (with same circular dichroism signature) be obtained racemic monomers...
ECD and NMR experiments show that the complexation of propylene oxide (PrO) within cavity an enantiopure water-soluble cryptophane 1 in NaOH solution is enantioselective (R)-PrO@PP-1 diastereomer more stable than (S)-PrO@PP-1 with a free energy difference 1.7 kJ/mol. This result has been confirmed by molecular dynamics (MD) ab initio calculations. The enantioselectivity preserved LiOH KOH solutions even though binding constants decrease, whereas PrO not complexed CsOH solution.
A complete understanding of the physics underlying varied colors firefly bioluminescence remains elusive because it is difficult to disentangle different enzyme-lumophore interactions. Experiments on isolated ions are useful establish a proper reference when there no microenvironmental perturbations. Here, we use action spectroscopy compare absorption by oxyluciferin lumophore in vacuo and complexed with single water molecule. While process relevant within luciferase cavity light emission,...
Ultraviolet and X-ray photoelectron spectroscopies in combination with density functional theory (DFT) calculations were used to study the change work function (Φ) of graphene, supported by quartz, as induced adsorption hexaazatriphenylene–hexacarbonitrile (HATCN). Near edge absorption fine structure spectroscopy (NEXAFS) DFT modeling show that a molecular-density-dependent reorientation HATCN from planar vertically inclined geometry occurs upon increasing surface coverage. This, conjunction...
A series of chiral synthetic compounds is reported that shows intricate but specific hierarchical assembly because varying positions coordination and hydrogen bonds. The evolution the aggregates (followed by absorption spectroscopy temperature-dependent circular dichroism studies in solution) reveal influence proportion stereogenic centers side groups connected to chromophore ring their optical activity important role pyridyl self-assembly these macrocycles. spans 2 orders magnitude...
Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly influenced by the specific mode binding, but relative importance possible mechanisms has remained undetermined. With a combination molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show that ICD minor-groove-bound 4',6-diamidino-2-phenylindole (DAPI) originates from intricate interplay between chiral imprint DNA, off-resonant excitonic coupling nucleobases,...
Abstract Charge separation dynamics after the absorption of a photon is fundamental process relevant both for photosynthetic reaction centers and artificial solar conversion devices. It has been proposed that quantum coherence plays role in formation charge carriers organic photovoltaics, but experimental proofs have lacking. Here we report evidence donor/acceptor heterojunctions, form low frequency oscillatory signature kinetics transient nonlinear two-dimensional photocurrent spectroscopy....