Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation
Published in Physical Chemistry Chemical Physics
Reply to the Comment on "Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to arom...
Published in Physical Chemistry Chemical Physics
Size-dependent pressure-induced amorphization: a thermodynamic panorama.
Published in Physical Chemistry Chemical Physics
Below a critical particle size, some pressurized compounds (e.g. TiO2, Y2O3, PbTe) undergo a crystal-to-amorphous transformation instead of a polymorphic transition. This effect reflects the greater propensity of nanomaterials for amorphization. In this work, a panorama of thermodynamic interpretations is given: first, a descriptive analysis based ...
Double hysteresis loops and large negative and positive electrocaloric effects in tetragonal ferroelectrics
Published in Physical Chemistry Chemical Physics
Hydrophobic interactions leading to a complex interplay between bioelectrocatalytic properties and multilayer meso-organ...
Published in Physical Chemistry Chemical Physics
The present study explores the development of mesostructured bioelectrochemical interfaces with accurate compositional and topological control of the supramolecular architecture through the layer-by-layer assembly of ternary systems based on poly(allylamine) containing an osmium polypyridyl complex (OsPA), an anionic surfactant, sodium dodecyl sulf...
Non-classical logic inverter coupling a ZnO nanowire-based Schottky barrier transistor and adjacent Schottky diode.
Published in Physical Chemistry Chemical Physics
On a single ZnO nanowire (NW), we fabricated an inverter-type device comprising a Schottky diode (SD) and field-effect transistor (FET), aiming at 1-dimensional (1D) electronic circuits with low power consumption. The SD and adjacent FET worked respectively as the load and driver, so that voltage signals could be easily extracted as the output. In ...
Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds.
Published in Physical Chemistry Chemical Physics
The chemical mechanisms involved in the decomposition of trinitroethyl compounds were studied for both aliphatic and aromatic derivatives using density functional theory calculations. At first, in the case of 1,1,1-trinitrobutane, used as a reference molecule, two primary channels were highlighted among the five investigated ones: the breaking of t...
The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark.
Published in Physical Chemistry Chemical Physics
The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the formation of products (N2, H2O, O2, OH, HNO, NO3) found in the experimental works. The identified mechanism well underlines the origin of the chemical haza...
A new hematite photoanode doping strategy for solar water splitting: oxygen vacancy generation.
Published in Physical Chemistry Chemical Physics
The enhancement of the electrical conductivity by doping is important in hematite (α-Fe(2)O(3)) photoanodes for efficient solar water oxidation. However, in spite of many successful demonstrations using extrinsic dopants, such as Sn, Ti, and Si, the achieved photocurrent is still lower than the practical requirement. There is still lack of our unde...
Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natu...
Published in Physical Chemistry Chemical Physics
We present a systematic computational study of circular intensity difference (CID) in electric-field-induced second harmonic generation (EFISHG) of some representative chiral natural amino acids (Alanine, Arginine, Aspartic Acid, Cysteine and Tryptophan), taking into account the electric-dipole, electric-quadrupole and magnetic-dipole interactions....
