化学物理
The GERG-2008 equation of state is the approved ISO standard (ISO 20765-2) for the calculation of thermophysical properties of natural gas mixtures. The composition of natural gas can vary considerably due to the diversity of origin.…
This study introduces a machine learning framework to predict the suitability of ionic liquids with unknown physical properties as propellants for electrospray thrusters based on their molecular structure. We construct a training dataset by…
Creating soft-Coulomb-type (SC) molecular potential within single-active-electron approximation (SAE) is essential since it allows solving time-dependent Schr\"odinger equations with fewer computational resources compared to other…
We describe version 2 of the SPICE dataset, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original dataset by adding much more sampling of chemical space and more data on…
X-ray Transient Absorption Spectroscopy near the carbon K-edge (1s, $\sim$ 285 eV) and chlorine L$_{2,3}$ edges (2p, $\sim$ 200 eV) is used to study the nuclear dynamics of CCl$_4$ vibrationally activated by impulsive stimulated Raman…
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Due to the absorption of high energetic ultraviolet (UV) photons by the surface layers of the cold molecular clouds, only low energetic photons are able to penetrate into the inner regions of these clouds. This leads to lower…
Liquid-liquid equilibrium (LLE) phase diagrams have been determined, by means of the critical opalescence method with a laser scattering technique, for the mixtures 4-phenylbutan-2-one + CH$_3$(CH$_2$)$_n$CH$_3$ ($n = 10,12,14$) and for…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
When encountering complex fluorescence decays that deviate from exponentiality, a very appealing and powerful approach is to use lifetime (or equivalent rate constant) distributions. These are related by Laplace transform to…
We present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these elements. This ML interatomic potential is trained using the…
The development of a novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determination is described. Electric permittivity or dielectric constant is a physical property that depends on temperature…
This work aims to provide accurate and wide-ranging experimental new speed of sound data $w$($p$,$T$) of two binary ($CH_{4}$ + $He$) mixtures at a nominal helium content of 5% and 10% at pressures $p$ = (0.5 up to 20) MPa and temperatures…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, of binary systems containing N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) at 293.15 K, 298.15 K and 303.15 K, and +…
Values of density ($\rho$), speed of sound ($c$) and refractive index ($n_{\text{D}}$) for N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) mixtures at (293.15-303.15) K, and for DMF + N-butylbutan-1-amine…
Density measurements from single-sinker magnetic suspension densimeters need to be corrected to compensate for the magnetic effects of the measuring cell materials and the fluid on the coupling transmission system. While the magnetic effect…
Speed of sound is one of the thermodynamic properties that can be measured with least uncertainty and is of great interest in developing equations of state. Moreover, accurate models are needed by the H2 industry to design the transport and…