化学物理
This work aims to address the technical aspects related to the thermodynamic characterization of natural gas mixtures blended with hydrogen for the introduction of alternative energy sources within the Power-to-Gas framework. For that…
This work presents phase envelope and speed of sound data for the (0.60 $CO_{2}$ + 0.40 $C_{3}H_{8}$) and (0.80 $CO_{2}$ + 0.20 $C_{3}H_{8}$) binary mixtures. Phase equilibria was measured using a cylindrical resonator working in the…
Ionic liquids have proved to be excellent heat transfer fluids and alternatives to common HTFs used in industries for heat exchangers and other heat transfer equipment. However, its industrial utilization depends on the cost per kg of its…
Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic…
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to model core-dependent properties. Core-specialised basis sets are…
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
Basis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from fitting extrapolation parameters to reference…
We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning (AL) algorithm for constructing a training set during RPMD.…
Thallium monofluoride (TlF) is a prime candidate molecule for precision measurements aimed at discovering new physics. Optical cycling on the B $\leftarrow$ X transition around 271 nm enhances this potential. Hyperfine resolved ultraviolet…
This work aims to address the technical concerns related to the thermodynamic characterization of gas mixtures blended with hydrogen for the implementation of hydrogen as a new energy vector. For this purpose, new experimental speed of…
The accurate knowledge of the thermophysical and thermodynamic properties of pure hydrogen and hydrogen mixtures plays an important role in the design and operation of many processes involved in hydrogen production, transport, storage, and…
For the gradual introduction of hydrogen in the energy market, the study of the properties of mixtures of hydrogen with typical components of natural gas (NG) and liquefied petroleum gas (LPG) is of great importance. This work aims to…
Observations of the rotational spectrum of lead monofluoride, PbF, have been extended up to transitions in the \textit{v} = 7 level for $^{208}$PbF in the lowest $X_1\,^2\Pi_{1/2}$ state of the radical and \textit{v} = 5 for the $^{207}$Pb…
We present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hybrid Wigner Dynamics (AHWD) method that allows for a few…
The Wigner phase space formulation of quantum mechanics is a complete framework for quantum dynamic calculations that elegantly highlights connections with classical dynamics. In this series of two articles, building upon previous efforts,…
Neural networks (NNs) accelerate simulations of quantum dissipative dynamics. Ensuring that these simulations adhere to fundamental physical laws is crucial, but has been largely ignored in the state-of-the-art NN approaches. We show that…
Low-density amorphous ice (LDA) is one of the most common solid materials in the Universe and a key material for understanding the many famous anomalies of liquid water. Yet, despite its significance and its discovery dating nearly 90…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
We present the development of a new astrochemical research tool HILTRAC, the Highly Instrumented Low Temperature ReAction Chamber. The instrument is based on a pulsed form of the CRESU (Cin\'etique de R\'eaction en \'Ecoulement Supersonique…