化学物理

We report the rotationally resolved spectrum of a single polyatomic molecular ion in the gas phase. Building upon the recently developed inelastic recoil spectroscopy (IRS) technique, we have achieved a spectral resolution sufficient to…

Solid-liquid equilibria for the binary systems of acetophenone and {N-methylformamide, or N,Ndimethylformamide, or N,N-dimethylacetamide, or N-methyl-2-pyrrolidone} were determined by the cloudpoint and DSC techniques. For the same systems,…

Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…

The differences in H2O2 production between conventional (CONV) and ultra-high dose rate (UHDR) irradiations in water radiolysis are still not fully understood. The lower levels of this radiolytic species, as a critical end product of water…

Surface active ionic liquids (SAILs) combine useful characteristics of both ionic liquids (ILs) and surfactants, hence are promising candidates for a wide range of applications. However, the effect of SAIL ionic structures on their…

Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and refractive indices at the sodium D-line, $n_{\text{D}}$, are reported at 0.1 MPa and at (293.15-303.15) K for the binary systems 1-alkanol + n-hexylamine (HxA). Also, their…

Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…

Additive manufacturing holds more potential to enable the development of ceramic-based components. Ceramics offer high resistance to heat, high fracture toughness, and are extremely corrosion resistant. Thus, ceramics are widely used in…

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…

We report how the unique temporal and spectral features of pulsed entangled photons from a parametric downconversion source can be utilized for manipulating electronic excitations through the optimization of their spectral phase. A new…

Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, have been reported at (293-303.15) K for the N,N-dimethylacetamide (DMA) + CH$_3$CO(CH$_2$)$_{u-1}$CH$_3$ ($u$ = 1, 2, 3) systems, and at 298.15 K for the…

Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…

The interest of oil industry in increasing heavy oil production has promoted the use of enhanced oil recovery techniques such as $CO_{2}$ injection, which produce a decrease of oil viscosity and displacement of heavy oil from reservoir to…

The present work aims to measure speeds of sound $c$ in a biogas mixture of $CH_{4}$ + $N_{2}$ + $CO_{2}$ + $CO$, at $p$ = (1-12) MPa and $T$ = (273, 300 and 325) K, using a spherical acoustical resonator. The results are fitted to the…

A model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the Poisson-Nernst-Planck model for ion transport. The…

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…

This study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au$_{120}$ nanoparticle based on the time-dependent density functional tight-binding (TD-DFTB) method. We study…

Interactions and structure of alkanone, or alkanal or dialkyl carbonate + alkane mixtures, or of 2-alkanone+ 2-alkanone, or of ketone + dialkyl carbonate systems have been investigated by means of a set of thermodynamic properties and by…

A new determination of the molar gas constant was performed from measurements of the speed of sound in argon at the triple point of water and extrapolation to zero pressure. A new resonant cavity was used. This is a triaxial ellipsoid whose…

Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…