Precise control of target molecule release time, site, and dosage remains a challenge in controlled release systems. We employed a photoresponsive molecule release system via light-triggered charge reversal nanoparticles to achieve a triggered, stepw...
The interest in astrocytes, the silent brain cells that accumulate polyamines (PAs), is growing. PAs exert anti-inflammatory, antioxidant, antidepressant, neuroprotective, and other beneficial effects, including increasing longevity in vivo. Unlike n...
Organic nonvolatile transistor memories (ONVMs) using a hybrid spiro [fluorene-9,7′-dibenzo [c, h] acridine]-5′-one (SFDBAO)/polystyrene (PS) film as bulk-heterojunction-like tunneling and trapping elements were fabricated. From the chara...
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ioniz...
We have performed translational-spectroscopical measurements on single electron capture (SEC) by impact of slow (impact energy ≤ 1 keV) doubly charged ions on dinuclear molecules. For impact of C2+ and N2+ ions the influence of their metastable fract...
Subtle variations in the structure and composition of lipid membranes can have a profound impact on their transport of functional molecules and relevant cell functions. Here, we present a comparison of the permeability of bilayers composed of three l...
Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited...
Multipolar refinements of structural models fitting extensive sets of X-ray diffraction (XRD) data from single crystals of 1,3-bis(dimethylamino)squaraine [SQ, C8H12N2O2] and its dihydrate [SQDH, C8H12N2O2·2H2O], collected at very low T (18 ± 1 K for...
17 March 2022
Physicochemical properties of poly-L-arginine (P-Arg) molecules in NaCl solutions were determined by molecular dynamics (MD) modeling and various experimental techniques. Primarily, the molecule conformations, the monomer length and the chain diamete...
Small molecule organic solar cells (SMOSCs) have attracted extensive attention in recent years. Squaraine (SQ) is a kind of small molecule material for potential use in high-efficiency devices, because of its high extinction coefficient and low-cost...
Polar group-modified crosslinked polyethylene (XLPE) materials are developed with a peroxide thermochemical method of individually grafting chloroacetic acid allyl ester (CAAE) and maleic anhydride (MAH) to polyethylene molecular-chains, which are de...
A new molecular conductor, i.e., κ-(BEDT-TTF)2K+(18-crown-6)[CoII(NCS)4]∙(H2O), is semiconductive with substantial charge gap values (ΔE) of 0.57 eV (measured) and 0.37 eV (calculated). There is a full band separation despite formal...
Charge transport underpins essential biological processes, including cellular respiration, photosynthesis, and enzymatic catalysis. Advances in molecular electronics have enabled single-molecule measurements that unequivocally establish redox-active...
We report an enhanced Classical Trajectory Monte Carlo (CTMC) approach developed to study state-selective charge exchange in collisions between multiply charged ions and H2 molecules. The model combines two hydrogenic three-body formulations—original...
The synthesis, crystal structure, and conductivity of a solvent-included ternary charge-transfer salt (BEDT-TTF)2GaCl4(C6H5Cl)0.5 (1) is described and interpreted. Electrochemical oxidation of neutral bis(ethyelenedithio)-tetrathiafulvalene (BEDT-TT...
A series of D–π–A diketopyrrolopyrrole(DPP)-based small molecules were designed for organic light-emitting diode(OLEDs) and organic solar cell(OSCs) applications. Applying the PBE0/6-31G(d,p) method, the ground state geometry and relev...
Reducing the interfacial defects between the perovskite/electron transport layer (ETL) is the key point to improving the efficient and stable performance of perovskite solar cells (PSCs). In this study, two self-assembled molecules ((aminomethyl)phos...
Donor–acceptor-type organic semiconductor molecules are of great interest for potential organic field-effect transistor applications with ambipolar characteristics and non-volatile memory applications. Here, we synthesized an organic semiconductor, P...
Electrolyte-insulator-semiconductor (EIS) field-effect sensors belong to a new generation of electronic chips for biochemical sensing, enabling a direct electronic readout. The review gives an overview on recent advances and current trends in the res...
A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF]− anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F…F distance. How...
Plant-derived molecules offer tunable coordination and surface chemistry for photoelectrochemical (PEC) water splitting. A Scopus survey retrieved 45 documents linking both topics in 2005–2025, equivalent to 0.34% of the PEC literature. A suppl...
The development of experimental ion-trap techniques provides the opportunity to compare directly theoretical rate coefficients to experimental data in the low-temperature regime. In the present work, we consider the ion-atom collisional systems, N2+,...
Swellable microparticles are a promising strategy for pulmonary drug delivery. They provide good aerosol performance in the dry state and enlarge after deposition in the lungs. In this study, we aimed to develop and characterize spray-dried micropart...
The detection of furfural in transformer oil through surface enhanced Raman spectroscopy (SERS) is one of the most promising online monitoring techniques in the process of transformer aging. In this work, the Raman of individual furfural molecules an...
The fundamental mechanism underlying negative-ion catalysis involves bond-strength breaking in the transition state (TS). Doubly-charged atomic/molecular anions are proposed as novel dynamic tunable catalysts, as demonstrated in water oxidation into...
The emissive states of carbon dots have been tuned by controlling the charge transfer process. The carbon dots couple with molecules, which are made of a benzene ring and different heteroatom substituents, through amino-carboxylic bonds that are gene...
RNA-based molecules have recently become hot candidates to be developed into therapeutic agents. However, successful applications of RNA-based therapeutics might require suitable carriers to protect the RNA from enzymatic degradation by ubiquitous RN...
In this work, we comparatively assess the utility of electrostatic potential at nuclei (Vn) and several frequently used atomic partial charge schemes for describing hydrogen-bond basicity. This is accomplished with a total of 114 examples across four...
The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke design of organic materials, spanning widespread applications from phot...
Molecular dynamics is of fundamental interest in natural science research. The capability of investigating molecular dynamics is one of the various motivations for ultrafast optics. We present our investigation of photoionization and nuclear dynamics...
By introducing a suitable renormalization process, the charge carrier and phonon dynamics of a double-stranded helical DNA molecule are expressed in terms of an effective Hamiltonian describing a linear chain, where the renormalized transfer integral...
Surface charge transfer doping has attracted much attention in modulating the optical and electrical behavior of 2D transition metal dichalcogenides (TMDCs), where finding controllable and efficient dopants is crucial. Here, 1,1,2,2-tetraphenylethyle...
In this paper, we present a comparative analysis of the solid state structures of three well-resolved hydrates of macrocyclic host molecules 1a, 1b, and 2 containing an intrannular amide-aryl substituent (lariat arm) connected to a fixed 26-membered...
Crystallization of tetraphosphonate cavitand Tiiii[H, CH3, CH3] in the presence of positively charged amino acids, namely arginine, lysine, or histidine, afforded host-guest complex structures. The X-ray structure determination revealed that in all t...
Micron-sized metal–organic framework (MOF) sheets were prepared using organic molecules with aggregation-induced emission (AIE) properties as ligands. The intermolecular ligand-to-metal charge transfer (LMCT) process occurs in MOF structures, r...
Fluorescent hollow organic molecular cocrystals comprised of (E)-4-(2(anthracen-9-yl)vinyl)pyridine-1,2,4,5-tetracyanobenzene (APE-TCNB) were prepared via a surfactant-mediated co-precipitation method. The size and morphology of these cocrystals coul...
Electrochemical surface-enhanced Raman scattering (SERS) of the cruciform system 1,4-bis((E)-2-(pyridin-4-yl)vinyl)naphthalene (bpyvn) was recorded on nanostructured silver surfaces at different electrode potentials by using excitation laser lines of...
PC61BM is commonly used in perovskite solar cells (PSC) as the electron transport material (ETM). However, PC61BM film has various disadvantages, such as its low coverage or the many pinholes that appear due to its aggregation behavior. These faults...
Large dark prismatic crystals (P
There have been controversies about the binding of cations to poly(ethylene oxide) (PEO) chains in aqueous solutions. In the current study, single molecular evidence of charging PEO chains by cation binding in aqueous solutions is provided. From the...
The interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond...
The energetics of photosynthesis in plants have been re-analyzed in a framework that represents the relatively high energy of O2 correctly. Starting with the photon energy exciting P680 and “loosening an electron”, the energy transfer and electron tr...
We demonstrate fiber few-mode interferometers based on a self-assembly surface corrugated grating using charged nano-particles. Initially, an abrupt taper (AT) was first created using a micro flame. The AT was then further outwardly stretched to make...
Hybrid Titanium dioxide/Poly(3-hexylthiophene) heterojunction solar cells have gained research interest as they have the potential to become cost-effective solar technology in the future. Limited power conversion efficiencies of about 5–6% have...
The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K. Four different structural models fitting an extensive set of XRD data to a resolution of (sinθ/...
The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investig...
The effect of the anisotropy of the interaction potential on ion-diatom non-adiabatic collisions is analized by considering the influence of the anisotropy on orientation averaged total cross sections for charge transfer in H++H2(X1Σ+g ) collisions....
The interactions between chemosensors, 3-amino-5-(4,5,6,7-tetrahydro-1H-indol-2-yl)isoxazole-4-carboxamide (AIC) derivatives, and different anions (F− Cl−, Br−, AcO−, and H2PO4−) have been theoretically investigated using DFT approaches. It turned ou...
Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural...
Beyond being the repository of genetic information, DNA is playing an increasingly important role as a building block for molecular electronics. Its inherent structural and molecular recognition properties render it a leading candidate for molecular...
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