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To accelerate the conversion to more sustainable lubricants, there is a need for an improved understanding of the adsorption at the solid/liquid interface. As a first step, the density functional theory computed adsorption energies can be used to screen the ability of additives to cover a surface. Analogously to what has been found in catalysis with the universal scaling relations, we investigate here if a general universal ranking of additives can be found, independently of the surface considered. We divided our set of 25 diverse representative molecules into aprotic and protic molecules. We compared their adsorption over alumina and hematite, which are models of surface oxidized aluminum and steel, respectively. 4-Methylumbelliferone compound library inhibitor The adsorption energy ranking of our set is not strongly affected by alumina hydration. In contrast, adsorption on hematite is more strongly affected by hydration since all exposed Fe Lewis acid sites are converted into hydroxylated Brønsted basic sites. However, the ranking obtained on hydrated hematite is close to the one obtained on dry alumina, paving the road to a fast screening of additives. In our library, protic molecules are more strongly adsorbed than non-protic molecules. In particular, methyl and dimethyl phosphates are the most strongly adsorbed ones, followed by N-methyldiethanolamine, succinimide, and ethanoic acid. Additives combining these functional groups are expected to strongly adsorb at the solid/liquid interface and, therefore, likely to be relevant components of lubricant formulations.Thermally activated escape processes in multi-dimensional potentials are of interest to a variety of fields, so being able to calculate the rate of escape-or the mean first-passage time (MFPT)-is important. Unlike in one dimension, there is no general, exact formula for the MFPT. However, Langer’s formula, a multi-dimensional generalization of Kramers’s one-dimensional formula, provides an approximate result when the barrier to escape is large. Kramers’s and Langer’s formulas are related to one another by the potential of mean force (PMF) when calculated along a particular direction (the unstable mode at the saddle point) and substituted into Kramers’s formula, the result is Langer’s formula. We build on this result by using the PMF in the exact, one-dimensional expression for the MFPT. Our model offers better agreement with Brownian dynamics simulations than Langer’s formula, although discrepancies arise when the potential becomes less confining along the direction of escape. When the energy barrier is small our model offers significant improvements upon Langer’s theory. Finally, the optimal direction along which to evaluate the PMF no longer corresponds to the unstable mode at the saddle point.This work presents algorithms for the efficient enumeration of configuration spaces following Boltzmann-like statistics, with example applications to the calculation of non-radiative rates, and an open-source implementation. Configuration spaces are found in several areas of physics, particularly wherever there are energy levels that possess variable occupations. In bosonic systems, where there are no upper limits on the occupation of each level, enumeration of all possible configurations is an exceptionally hard problem. We look at the case where the levels need to be filled to satisfy an energy criterion, for example, a target excitation energy, which is a type of knapsack problem as found in combinatorics. We present analyses of the density of configuration spaces in arbitrary dimensions and how particular forms of kernel can be used to envelope the important regions. In this way, we arrive at three new algorithms for enumeration of such spaces that are several orders of magnitude more efficient than the naive brute force approach. Finally, we show how these can be applied to the particular case of internal conversion rates in a selection of molecules and discuss how a stochastic approach can, in principle, reduce the computational complexity to polynomial time.X-ray photon absorption leads to the creation of highly excited species, which often decay through the Auger process. The theoretical treatment of Auger decay is challenging because of the resonance nature of the initial core-excited or core-ionized states and the continuous nature of the ejected electron. In Paper I [W. Skomorowski and A. I. Krylov, J. Chem. Phys. 154, 084124 (2021)], we have introduced a theoretical framework for computing Auger rates based on the Feshbach-Fano approach and the equation-of-motion coupled-cluster ansätze augmented with core-valence separation. The outgoing Auger electron is described with a continuum orbital. We considered two approximate descriptions-a plane wave and a Coulomb wave with an effective charge. Here, we use the developed methodology to calculate Auger transition rates in core-ionized and core-excited benchmark systems (Ne, H2O, CH4, and CO2). Comparison with the available experimental spectra shows that the proposed computational scheme provides reliable ab initio predictions of the Auger spectra. The reliability, cost efficiency, and robust computational setup of this methodology offer advantages in applications to a large variety of systems.Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly correlated electrons, given that broken-pair states have been appropriately accounted for by, for instance, a posteriori corrections. In this article, we analyze the performance of electron-pair methods in predicting orbital-based correlation spectra. We focus on the (orbital-optimized) pair-coupled cluster doubles (pCCD) ansatz with a linearized coupled-cluster (LCC) correction. Specifically, we scrutinize how orbital-based entanglement and correlation measures can be determined from a pCCD-tailored CC wave function. Furthermore, we employ the single-orbital entropy, the orbital-pair mutual information, and the eigenvalue spectra of the two-orbital reduced density matrices to benchmark the performance of the LCC correction for the one-dimensional Hubbard model with the periodic boundary condition as well as the N2 and F2 molecules against density matrix renormalization group reference calculations.