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The electronic coupling matrix element HAB is an essential ingredient of most electron-transfer theories. HAB depends on the overlap between donor and acceptor wave functions and is affected by the involved states’ spin. We classify the spin-state effects into three categories: orbital occupation, spin-dependent electron density, and density delocalization. The orbital occupancy reflects the diverse chemical nature and reactivity of the spin states of interest. The effect of spin-dependent density is related to a more compact electron density cloud at lower spin states due to decreased exchange interactions between electrons. Density delocalization is strongly connected with the covalency concept that increases the spatial extent of the diabatic state’s electron density in specific directions. We illustrate these effects with high-level ab initio calculations on model direct donor–acceptor systems relevant to metal oxide materials and biological electron transfer. Obtained results can be used to benchmark existing methods for HAB calculations in complicated cases such as spin-crossover materials or antiferromagnetically coupled systems.

We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86) double‐hybrid models as well as with some of the most widely employed hybrid functionals (B3LYP, PBE0, M06‐2X, and ωB97X). For this purpose, we select a number of medium‐sized intra‐ and inter‐molecular charge‐transfer excitations, which are known to be challenging to calculate using time‐dependent density‐functional theory (TD‐DFT) and for which accurate reference values are available. We assess whether the high accuracy shown by the newest double‐hybrid models is also confirmed for those cases too. We find that asymptotically corrected double‐hybrid models yield a superior performance, especially for the inter‐molecular charge‐transfer excitation energies, as compared to standard double‐hybrid models. Overall, the PBE‐QIDH and its corresponding range‐separated RSX‐QIDH functional are recommended for general‐purpose TD‐DFT applications, depending on whether long‐range effects are expected to play a significant role. The work in Alicante is supported by project PID2019-106114GB-I00 (“Ministerio de Ciencia e Innovación”). E.B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat à l'Investissement d'Avenir) for their financial support to this work through Labex SEAM (Science and Engineering for Advanced Materials and devices), Grant Nos. ANR-10-LABX-096 and ANR-18-IDEX-0001. I.C. gratefully acknowledge support from the European Research Council (ERC) for grant agreement No. 648558 (STRIGES CoG). The authors thank the GENCI-CINES for HPC resources (Project Nos. A0060810359 and A0080810359).

In this work, the molecular spectroscopic technique was used in a nonconventional way to predict the drug mechanism action of the drug compound, Ethionamide. The formatted molecular charge levels, due to the injection of substitutions in suitable positions, were measured. The molecular geometry distortion by the adoption of ligands in the ring system was noted at the nodal points of the core and the change of force constant of the heterogeneous intra-molecular assembly. The activity of the compositional parts of the molecule was purposively monitored from which the entire core and allied parts of the molecule were evaluated by the vibrational characteristics. The molecular reaction mechanism for saturating drug potential was observed from the chemical shift of core and substituted carbons. The fabricated charge transfer complex was identified and recognized from the base and ligand-binding structure. The major part of the exchange of electro-chemical quantized energy in non-bonding molecular orbitals for arranging biological activity in the compound was measured. The rule of five and Lipinski parameters to recognize the drug quality were checked and estimated.

Electrophoresis is a successful analytical tool for separation, and it also highly delicate to small difference in molecular charge and size of the analytes. It is one of the useful techniques because there is a large range of observation methods available. This paper is devoted to providing of brief explanation of types of electrophoresis; capillary electrophoresis, and CE based separation modes with some advantages and disadvantages along with application. This paper also includes some of the miscellaneous electrophoretic method based on capillary electrophoresis [CE- ICP-MS, CE-NMR]

Objective: Myocardial Perfusion Imaging (MPI) with radiotracers is an integral component in evaluation of the patients with known or suspected coronary artery diseases (CAD). 99mTc-Sestamibi and 99mTc-Tetrofosmin are commercial radiopharmaceuticals for MPI by single photon-emission computed tomography (SPECT). Despite their widespread clinical applications, they do not meet the requirements of an ideal perfusion imaging agent due to their inability to linearly track the regional myocardial blood flow rate at >2.5 mL/min/g. With tremendous development of CZT-based SPECT cameras over the past several years, the nuclear cardiology community has been calling for better perfusion radiotracers with improved extraction and biodistribution properties. Methods: This review will summarize recent research efforts on new cationic and neutral 99mTc radiotracers for SPECT MPI. The goal of these efforts is to develop a 99mTc radiotracer that can be used to detect perfusion defects at rest or under stress, determine the regional myocardial blood flow, and measure the perfusion and left ventricular function. Results: The advantage of cationic radiotracers (e.g. 99mTc-Sestamibi) is their long myocardial retention because of the positive molecular charge and fast liver clearance kinetics. 99mTc-Teboroxime derivatives have a high initial heart uptake (high first-pass extraction fraction) due to their neutrality. 99mTc- 3SPboroxime is the most promising radiotracer for future clinical translation considering its initial heart uptake, myocardial retention time, liver clearance kinetics, heart/liver ratios and SPECT image quality. Conclusion: 99mTc-3SPboroximine is an excellent example of perfusion radiotracers, the heart uptake of which is largely relies on the regional blood flow. It is possible to use 99mTc-3SPboroximine for detection of perfusion defect(s), accurate quantification and determination of regional blood flow rate. Development of such a 99mTc radiotracer is of great clinical benefit for accurate diagnosis of CAD and assessing the risk of future hard events (e.g. heart attack and sudden death) in cardiac patients.

Two-dimensional films and organic superstructures held by nonconvalent interaction with optoelectronic and magnetoelectric properties are of vital importance for sustainable energy and spintronics....

Although photodynamic therapy (PDT) has thrived as a promising treatment, highly active photosensitizers (PSs) and intense light power can cause treatment overdose. However, extra therapeutic response probes make the monitoring process complicated, ex situ and delayed. Now, this challenge is addressed by a self-reporting cationic PS, named TPE-4EP+, with aggregation-induced emission characteristic. The molecule undergoes mitochondria-to-nucleus translocation during apoptosis induced by PDT, thus enabling the in situ real-time monitoring via fluorescence migration. Moreover, by molecular charge engineering, we prove that the in situ translocation of TPE-4EP+ is mainly attributed to the enhanced interaction with DNA imposed by its multivalent positive charge. The ability of PS to provide PDT with real-time diagnosis help control the treatment dose that can avoid excessive phototoxicity and minimize potential side effect. Future development of new generation of PS is envisioned.

Here, we describe the high conductivity in a molecular charge-transfer hydrocarbon both as a bulk solid and films. In particular, the high electrical conductivity (∼30 S cm-1) and transparency (∼80%) of the TTF-TCNQ thin film allowed us to develop its application in all-organic freestanding photodetectors. More importantly, the fabricated TTF-TCNQ thin film can be used as a lithium-ion battery electrode with a specific capacity of ∼250 mA h g-1.

openaire: EC/H2020/788185/EU//E-DESIGN | openaire: EC/H2020/839242/EU//EMOF | openaire: EC/H2020/845060/EU//QMKPFM Achieving large-area uniform 2D metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step toward future applications in electronic devices. Here a 2D monolayer Cu-dicyanoanthracene MOF with long-range order is successfully fabricated on an epitaxial graphene surface. Its structural and electronic properties are studied by low-temperature scanning tunneling microscopy and spectroscopy complemented by density-functional theory calculations. Access to multiple molecular charge states in the 2D MOF is demonstrated using tip-induced local electric fields. It is expected that a similar strategy could be applied to fabricate and characterize 2D MOFs with exotic, engineered electronic states.

The geometries of monocharged and neutral octafluoro-spirobi[triphosphazene] in singlet, doublet and/or triplet ground spin states were optimized. Their electronic structures are investigated in terms of Quantum Theory of Atoms-in-Molecules and compared with neutral hexafluorocyclotriphosphazene. The change of the total molecular charge implies mainly the change of the properties of the nitrogen atoms which are bonded to the central spiro-phosphorus atom. The charged systems in singlet spin states have stable structures of D2d symmetry only unlike the remaining ones of C2 symmetry within two geometry types. The existence of the less symmetric structures can be fully explained as a consequence of the (pseudo-) Jahn-Teller effect.

Some models were developed for the interpretation of infrared intensities based on the distribution of molecular charge and its mobility during atomic displacement. The objective of this paper is t...

A growing body of evidence supports the important role of molecular charge on antibody pharmacokinetics (PK), yet a quantitative description of the effect of charge on systemic and tissue disposition of antibodies is still lacking. Consequently, we have systematically engineered complementarity-determining regions (CDRs) of trastuzumab to create a series of variants with an isoelectric point (pI) range of 6.3–8.9 and a variable region (Fv) charge range of −8.9 to +10.9 (at pH 5.5), and have investigated in vitro and in vivo disposition of these molecules. These monoclonal antibodies (mAbs) exhibited incrementally enhanced binding to cell surfaces and cellular uptake with increased positive charge in antigen-negative cells. After single intravenous dosing in mice, a bell-shaped relationship between systemic exposure and Fv charge was observed, with both extended negative and positive charge patches leading to more rapid nonspecific clearance. Whole-body PK experiments revealed that, although overall exposures of most variants in the tissues were very similar, positive charge of mAbs led to significantly enhanced tissue:plasma concentration ratios for most tissues. In well-perfused organs such as liver, spleen, and kidney, the positive charge variants show superior accumulation. In tissues with continuous capillaries such as fat, muscle, skin, and bone, plasma concentrations governed tissue exposures. The in vitro and in vivo disposition data presented here facilitate better understanding of the impact of charge modifications on antibody PK, and suggest that alteration in the charge may help to improve tissue:plasma concentration ratios for mAbs in certain tissues. The data presented here also paves the way for the development of physiologically based pharmacokinetic models of mAbs that incorporate charge variations.

Diet is one of the environmental factors that is recognized to impact our health and the emergence of certain diseases. During gastrointestinal digestion, the major nutrient protein consumed undergoes breakdown and releases several peptides and amino acids. Some of these peptides may act as hormones or neurotransmitters due to their similar characteristics to endogenous peptides. These exogenous food-derived peptides can act on receptors in the body and exert an agonistic or antagonistic activity. One example of such peptides is opioid peptides (Teschemacher 2003). The bioactivity of food-derived peptides depends on their chain length, molecular charge, hydrophobicity and side-chain bulkiness of the constituent amino acid residues (Pripp et al. 2005). Normally, the peptide activity against disease targets is considered as lower than synthetic drugs, but the benefits of dietary bioactive peptides like low health cost, safety, and additional nutritional benefits makes these peptides seem attractive (Udenigwe and Aluko 2012).

The geometries of monocharged and neutral octafluoro-spirobi[triphosphazene] in singlet, doublet and/or triplet ground spin states were optimized. Their electronic structures are investigated in terms of Quantum Theory of Atoms-in-Molecules and compared with neutral hexafluorocyclotriphosphazene. The change of the total molecular charge implies mainly the change of the properties of the nitrogen atoms which are bonded to the central spiro-phosphorus atom. The charged systems in singlet spin states have stable structures of D2d symmetry only unlike the remaining ones of C2 symmetry within two geometry types. The existence of the less symmetric structures can be fully explained as a consequence of the (pseudo-) Jahn-Teller effect.

Recently, asymmetric molecules, such as HeH\(_2^+\), CO, OCS, HCl, have been evolved much attention since its rich information in the high-order harmonic generation (HHG), whose ratio of adjacent even and odd harmonics characterizes the asymmetry of molecules. In this paper, we study the dependence of even-to-odd ratio on the asymmetric parameters, in particular, the nuclear-charge ratio, and the permanent dipole, by exploiting a simple but general model of asymmetric molecules \(Z_1Z_2\) subjected to an intense laser pulse. The HHG is simulated by the numerical method of solving the time-dependent Schrödinger equation. We find out that this even-to-odd ratio strongly depends on the nuclear-charge ratio. In particular, the even-to-odd ratio reaches its maximum when the nuclear-charge ratio is about from 0.5 to 0.7. Besides, the dependence on the permanent dipole of the even-to-odd ratio has a non-trivial law. To explain, we calculate the analytical ratio of the transition dipole according to the emission of even and odd harmonics, and this ratio is well consistent with the even-to-odd ratio of the HHG.

Charge density waves have been intensely studied in inorganic materials such as transition metal dichalcogenides; however their counterpart in organic materials has yet to be explored in detail. Here we report the finding of robust two-dimensional charge density waves in molecular layers formed by α-(BEDT-TTF)

Purpose Gadolinium is a rare-earth lanthanide metal that is known to have a direct neurotoxic effect. The scope of the present review is to summarize the current preclinical and clinical evidence on the association between exposure to gadolinium of the central nervous system and neurotoxicity. Methods A literature review was performed by searching for original research papers investigating on gadolinium exposure and neurotoxicity. Results Gadolinium is neurotoxic through multiple mechanisms, mainly involving Ca++ homeostasis and mitochondrial functions, as shown by preclinical in vitro studies. The available evidence related to the four different classes of gadolinium-based contrast agents commonly applied in clinical practice (i.e., linear and macrocyclic based on ligand structure, and ionic and non-ionic based on their net molecular charge) suggests that serial intravenous injections of gadolinium-based contrast agents and gadolinium brain depositions are not associated to histological changes, as confirmed by preclinical animal and human (MR imaging and autopsy) studies. Conclusion To date, no cause-effect relationship has been demonstrated in patients between brain gadolinium exposure and clinical consequences specific to neurological toxicity.

We explore the influence of charge state on the gas-phase chemistry at room temperature (here referred to as “charge state chemistry”). Illustrative examples are drawn largely from the author's own research, but also from the work of Paul Kebarle and others. Emphasis is given to reactions of atoms and atomic ions, singly and multiply charged cations of C60, and multiply-charged anions of selected deprotonated oligodeoxynucleotides. Large and intriguing changes in chemical reactivity are observed with changes in the charge state of the reactant ion. Electrostatics, including Coulomb repulsion between product ions, can override thermodynamics and be decisive in determining chemical reactivity. Notable features of both atomic and molecular charge state chemistry are summarized.

Effects of substituent groups on aqueous solubility, chemical reactivity and absorption wavelength of Disperse red 73 (DR73) were theoretically investigated using density functional theory (DFT) method. This study is in view of introducing new monoazo disperse dyes with improved aqueous solubility, absorption behaviour, and degradation tendency. Aqueous solubility was calculated using Cramer et al. solubility equation and the parameters used were obtained using conductor-like screening model for realistic solvation (COSMO-RS). Chemical reactivity and catalytic affinity were evaluated using some molecular orbital dependent reactivity descriptors. Susceptibility of the molecules to radical attacks was predicted using Fukui functions. Absorption wavelength was calculated using the B3LYP functional with the 6-31G* basis set. The results showed that electron withdrawing ���CN substituent promoted aqueous solubility of DR73 more than the ���NO2 counterpart, while the solubility is mostly enhanced by ���NH2 substituent compared to the other electron donating groups studied. Most of the derivatives yielded longer absorption wavelength in the visible region and are chemically less stable (i.e. more degradable) compared to the parent molecule. Among the photocatalysts considered, ZnO is predicted as the most efficient candidate for degradation of the dyes. Predicted properties showed remarkable sensitivity to substitution positions in the parent molecule.

Ionic liquids confined between two planar charged walls are explored using density functional theory. The effort represents a study of the effects of the molecular structure, molecular charge distribution, and degree of surface adsorption on forces between the surfaces and on the inhomogeneous atom density profiles. Surface adsorption was found to significantly affect both the magnitude and sign of the surface forces, while differences in the distribution of molecular charge did not. On the other hand, different bulk densities were found to produce dramatically different surface forces indicating a difference in the degree of molecular packing at and near surfaces. No long-range forces were found in any of the cases considered. We conclude that in the absence of any specific cation-anion pairing, surface charges are effectively screened, and the surface forces are dominated by short ranged steric and dispersion interactions between adsorbed molecular layers. In many cases, very similar surface forces correspond to very different molecular arrangements, suggesting that unambiguous interpretation of measured surface forces in ionic liquids, in terms of molecular behavior, may be difficult to guarantee. Refereed/Peer-reviewed

Therapeutic proteins (TPs) are critical in modern medicine, yet shortage of TPs in disaster situations and remote areas remains a worldwide challenge. Manufacturing and real-time release of TPs on demand at the point-of-care is considered the key to this issue, which requires reliable and rapid analytics techniques for quality assurance. Herein we report a microfluidic platform that could be implemented in-line and at the point-of-care for real-time decision-making about the quality of a TP. The in vivo efficacy and duration of efficacy of TPs were assessed by the equilibrium and kinetics of TP and TP receptor (TPR) binding, using electrokinetic concentration (EC) and molecular charge modulation (MCM). EC can simultaneously concentrate and separate bound and unbound species in an assay based on electrical mobility, allowing for the quantification of binding. MCM enables the application of EC to arbitrary TPs by enhancing the mobility differences between TPs, TPRs, and TP-TPR complexes. This technology is homogeneous and overcomes many practical challenges of conventional heterogeneous assays. We developed various formats of assays for equilibrium and kinetic analysis and rapid determination of degradation of TPs, obtaining results comparable to state-of-the-art technologies with significantly less time (1 h) and simpler setup. Finally, we demonstrated that the results of MCM-EC based assays correlated well with those from mass spectrometry and cell-based assay, which are the industrial standards for quality testing of TPs.

By varying the molecular charge, shape and amphiphilicity of a series of conformationally distinct diarylureas it is possible to control the levels of phospholipid membrane lysis using membranes composed of bacterial lipid extracts. From the data obtained, it appears as though the lysis activity observed is not due to charge, conformation or amphiphilicity in isolation, but that surface aggregation, H-bonding and other factors may also play a part. The work provides evidence that this class of foldamer possesses potential for optimisation into new antibacterial agents.

Poor solubility and cationic amphiphilic drug-likeness were liabilities identified for a lead series of S1P3-sparing, S1P1 agonists originally developed from a high-throughput screening campaign. This work describes the subsequent optimization of these leads by balancing potency, selectivity, solubility and overall molecular charge. Focused SAR studies revealed favorable structural modifications that, when combined, produced compounds with overall balanced profiles. The low brain exposure observed in rat suggests that these compounds would be best suited for the potential treatment of peripheral autoimmune disorders.

Models of quantum disentanglement are developed for nanometer-scale molecular charge qubits (MCQs). Two MCQs, $A$ and $B$, are prepared in a Bell state and separated for negligible $A$-$B$ interactions. Interactions between the local environment and each MCQ unravels $A$-$B$ entanglement during coherent system+environment evolution. Three models are used for dynamics: (1) a previously-developed, numerical model, in which both $AB$ and environment $\mathcal{E}$ are modeled explicitly; (2) an exact, semi-analytic model, in which only the dynamics of $AB$ are calculated, and (3) an approximate model developed from the semi-analytic model and assumptions about randomness in $\mathcal{E}$. In the approximate model, the non-zero coherences of the density operator for $AB$ decay with a Gaussian time dependence. This provides a time scale for system dynamics in the exact models as well. This time scale is related directly to the strength of AB-$\mathcal{E}$ interaction. This time scale describes cases where environmental interaction with one target MCQ is dominant, generalizing a previous time scale applicable only when both MCQs have roughly the same strength of interaction with the local environment. Entanglement is measured using two-qubit correlation functions, the dynamics of which are used to demonstrate the effectiveness of the time scale. The early-time decay of coherences and the loss of entanglement is well-characterized as Gaussian, a behavior that Markovian models for memoryless environments cannot capture. The approximate Gaussian model may be used to describe the dynamics of MCQ disentanglement under the influence of environments modeled here, as well as other environments where randomness is present., 11 pages, 7 figures

Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum master equation, we here derive an expression for current through a molecular junction modelled as a single electronic level coupled to a collection of thermalised vibrational modes. We demonstrate that the aforementioned theoretical approaches can be viewed as two limiting cases of this more general expression, and present a series of approximations of this result valid at higher temperatures. We find that Marcus theory is often insufficient in describing the molecular charge transport characteristics and gives rise to a number of artefacts, especially at lower temperatures. Alternative expressions, retaining its mathematical simplicity but rectifying those shortcomings, are suggested. In particular, we show how lifetime broadening can be consistently incorporated into Marcus theory, and we derive a low-temperature correction to the semi-classical Marcus hopping rates. Our results are applied to examples building on phenomenological as well as microscopically-motivated electron-vibrational coupling. We expect them to be particularly useful in experimental studies of charge transport through single-molecule junctions as well as self-assembled monolayers., Comment: To appear in The Journal of Chemical Physics

We present a flexible deep convolutional neural network method for the analyse of arbitrary sized graph structures representing molecules. The method makes use of RDKit, an open-source cheminformatics software, allowing the incorporation of any global molecular (such as molecular charge) and local (such as atom type) information. We evaluate the method on the Side Effect Resource (SIDER) v4.1 dataset and show that it significantly outperforms another recently proposed method based on deep convolutional neural networks. We also reflect on how different types of information and input data affect the predictive power of our model. This reflection highlights several open problems that should be solved to further improve the use of deep learning within cheminformatics.

We present a flexible deep convolutional neural network method for the analysis of arbitrary sized graph structures representing molecules. This method, which makes use of the Lipinski RDKit module, an open-source cheminformatics software, enables the incorporation of any global molecular (such as molecular charge and molecular weight) and local (such as atom hybridization and bond orders) information. In this paper, we show that this method significantly outperforms another recently proposed method based on deep convolutional neural networks on several datasets that are studied. Several best practices for training deep convolutional neural networks on chemical datasets are also highlighted within the article, such as how to select the information to be included in the model, how to prevent overfitting and how unbalanced classes in the data can be handled.

A series of isostructural dinuclear 3d-4f complexes, isolated as [CuLn(L center dot SMe)(2)(OOCMe)(2)(NO3)]center dot xMeOH (Ln = Gd 1, Tb 2, Dy 3, and Y 4; x = 0.75-1) and comprising one acetate and two thioether-Schiff base (L. SMe-) bridging ligands based on 4-(methylthio)aniline and 2-hydroxy-3-methoxybenzaldehyde (HL center dot SMe = C15H15NO2S), was synthesized and fully characterized. The magnetic properties of the charge-neutral {CuLn} complexes are dominated by ferromagnetic Cu-II-Ln(III) exchange interactions. Large-area electron transport studies reveal that the average conductivity of robust, self-assembled {CuLn} monolayers on a gold substrate is significantly lower than that of common alkanethiolates. Theoretical calculations of transmission spectra of individual complexes 1 and 4 embedded between two metallic electrodes show that the molecular current-voltage (I-V) characteristics are strongly influenced by electron transport through the Cu centers and thus fully independent of the lanthanide ion, in excellent agreement with the experimental I-V data for 1-4. The beta-polarized transmission indicated by calculations of 1 and 4 points out their potential as spin filters. In addition, the reactivity of the title compound 1 with Cu-II in a square-pyramidal coordination environment toward methanolate and azide was examined, resulting in the formation of a linear trinuclear complex, [Cu2Na(L center dot SMe)(4)]NO3 center dot 3MeOH (5), characterized by antiferromagnetic exchange interactions between the two copper ions.

First-principles calculations on the adsorption of diindenoperylene molecules on Cu(111) are presented. Single molecules as well as molecular monolayers on planar surface have been studied in detail, both with respect to the adsorption structure and the modification of the molecular charge density. Among the geometries studied here, long-range ordered arrangements of DIP molecules are found to be most favorable.

Blood-brain barrier (BBB) is a highly complex physical barrier determining what substances are allowed to enter the brain. Support vector machine (SVM) is a kernel-based machine learning method that is widely used in QSAR study. For a successful SVM model, the kernel parameters for SVM and feature subset selection are the most important factors affecting prediction accuracy. In most studies, they are treated as two independent problems, but it has been proven that they could affect each other. We designed and implemented genetic algorithm (GA) to optimize kernel parameters and feature subset selection for SVM regression and applied it to the BBB penetration prediction. The results show that our GA/SVM model is more accurate than other currently available logBBmodels. Therefore, to optimize both SVM parameters and feature subset simultaneously with genetic algorithm is a better approach than other methods that treat the two problems separately. Analysis of our logBBmodel suggests that carboxylic acid group, polar surface area (PSA)/hydrogen-bonding ability, lipophilicity, and molecular charge play important role in BBB penetration. Among those properties relevant to BBB penetration, lipophilicity could enhance the BBB penetration while all the others are negatively correlated with BBB penetration.

International audience; 1,2- and 1,3-Diols are readily protected as cyclic acetals and ketals through a graphene-catalyzed transacetalization process. The methodology features an atom economic procedure since quasi-stoichiometric conditions have been developed. Unlike prior systems, the graphene-catalyzed transacetalization is performed under Bronsted and Lewis acid-free conditions and without solvent. Our method has been applied to several volatile compounds that are unsuitable for complex work-up and extensive purification steps. The very unusual catalytic properties of graphene for transacetalization reactions are ascribed to molecular charge transfer between graphene and substrates. (C) 2016 Elsevier Ltd. All rights reserved.

We synthesized a novel tris(bipyridyl)Ru(II) complex with sulfonic acid groups, [Ru(dSbpy)(bpy)2] (RuCS2; H2dSbpy: 2,2′-bipyridine-4,4′-bis(methanesulfonic acid)). The photosensitizing efficiency o...

Field-effect EIS (electrolyte-insulator-semiconductor) sensors modified with a positively charged weak polyelectrolyte layer have been applied for the electrical detection of DNA (deoxyribonucleic acid) immobilization and hybridization by the intrinsic molecular charge. [...]