化学物理
We explore the trans-cis photoisomerisation process in a representative retinal protonated Schiff base known as trans-PSB3, employing the quantum dynamics method direct dynamics variational multiconfigurational gaussian -- DD-vMCG -- in…
We present the equation of state (EOS) of solid parahydrogen between $ 0.024 \, {\r{A}}^{-3} $ and $ 0.1 \, {\r{A}}^{-3} $ at $ T = 4.2 $ K, calculated using path-integral Monte Carlo simulations, with ab initio two-body and three-body…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…
A phase-field model is developed to simulate intergranular corrosion of ferritic/martensitic steels exposed to liquid lithium. The chromium concentration of the material is used to track the mass transport within the metal and liquid…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…
Action-detected two-dimensional electronic spectroscopy (A-2DES) provides valuable insights into ultrafast dynamics within functional materials and devices by measuring incoherent signals like photocurrent. This work details the…
The K + KRb $\longrightarrow$ Rb + K$_{2}$ chemical reaction is the first ultracold atom-diatom chemical reaction for which experimental results have been reported for temperatures below 1 $\mu$K more than a decade ago. The reaction occurs…
Synthetic fuels are crucial for decarbonizing the transportation sector. A significant challenge lies in the rapid and efficient characterization of these fuels. Chemometric methods using ATR-FTIR data offer a potential alternative to…
Injecting hydrogen into the natural gas grid supports gradual decarbonization. To check the accuracy of equations of state for hydrogen-enriched natural gas mixtures, precise density data from well-characterized reference mixtures are…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
Non-hydrogen bonding van der Waals liquids with dipole-dipole interactions are typically viewed as non-associative and not considered able to sustain large supramolecular structures. Combining broadband dielectric spectroscopy (BDS) and…
This study introduces a catalyst-free, ambient-temperature method for synthesizing nitrogen-based compounds critical to fertilizer production, including ammonia, urea, ammonium salts, and amino acids. The process relies on…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
Building upon our previously developed time-dependent Hartree-Fock (TDHF)@$v_W$ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), we introduce a parameterization scheme for the attenuated…
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…
Polaritonic chemistry has garnered increasing attention in recent years due to pioneering experimental results, which show that site- and bond-selective chemistry at room temperature is achievable through strong collective coupling to field…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relations between reactive probability fluxes and measures of the…