A one-step reduction and functionalization of graphene oxide (FrGO) was easily achieved using a novel phenylhydrazine-based reductant containing fluorine atoms, which can induce p-type doping due to its high electronegativity. The FrGO-based OPV exhibited a high power conversion efficiency of ∼6.71% and a superior OPV-stability to commercial PEDOT:PSS.

A typical volcano-shaped curve has been found in heterogeneous catalytic systems containing titanosilicates for the first time. A new reactive intermediate with double H-bonds is proposed. Systematic results clearly evidence another H-bond formed between the high-electronegativity atom of the H-bond acceptor and the H(end) atom of Ti-Oα-Oβ-H(end).

The 5-HT7 receptor binding affinities of the oxindole derivatives have been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the binding affinity of titled compounds. In order to improve the 5-HT7 receptor binding affinity of a compound higher value of molecular topology and symmetry accounting parameter path/walk 2Randic shape ...

Quantitative structure-retention relationships (QSRRs) have successfully been developed for naturally occurring phenolic compounds in a reversed-phase liquid chromatographic (RPLC) system. A total of 1519 descriptors were calculated from the optimized structures of the molecules using MOPAC2009 and DRAGON softwares. The data set of 39 molecules was divided into training and external validation ...

Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and ...

The fluctuating charge (FQ) force field, a polarizable potential model in which point charges on atomic sites fluctuate in response to the environment, is applied to the aqueous solvation of acetamide and transand cisN-methylacetamide (NMA). Two parameters are assigned to each kind of atom, corresponding to an electronegativity and a hardness. The FQ model accurately reproduces both the gas-pha...

A methodology to determine the oxidation numbers of every atom in a chemical structure is arrived on in-silico basis. This method involves a structure markup system developed in XML, where the electron environment of every atom is encoded explicitly. The calculation of oxidation number is achieved automatically through a structure editor, ChemEd utilizing the electronegativity attributes of eve...

The effect of minor additions of Gd and Sm on the glass-forming ability (GFA) of Cu-Zr-Al alloys is investigated here. The rationale for these additions is the fact that the atomic size distribution can increase GFA by changing the topology of the alloy as a function of cluster stability, which is tied to the electronegativity and ionic and covalent nature of alloys. Ingots with nominal composi...

Atomic polar tensors of carbon tetrafluoride are calculated from experimental fundamental infrared intensities measured by several research groups. Quantum chemical calculations using a 6-311 + + G(3d, 3p) basis set at the Hartree-Fock, Möller-Plesset 2 and Density Functional Theory (B3LYP) levels are used to resolve the sign ambiguities of the dipole moment derivatives. The resulting carbon me...