Related papers: Model Chemistry Recommendations for Scaled Harmoni…
We have studied p-shell nuclei using a two-frequency shell-model approach with an effective interaction derived from the Bonn-A nucleon-nucleon potential by means of a G-matrix folded-diagram method. First, we briefly describe our…
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…
A scaling phenomenon in the cross section for fragments has been found in the projectile fragmentation reaction, and an empirical scaling formula is proposed by considering the dependence of cross section on the size and asymmetry of the…
In order to make astroseismology a powerful tool to explore stellar interiors, different numerical codes should give the same oscillation frequencies for the same input physics. This work is devoted to test, compare and, if needed, optimize…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
Animals hear and vocalize across frequency ranges that differ substantially from humans, often extending into the ultrasonic domain. Yet most computational bioacoustics systems rely on audio models pre-trained at 16 kHz, restricting their…
We consider a scenario in which qubit-like probes are used to sense an external field that linearly affects their energy splitting. Following the frequency estimation approach in which one optimizes the state and sensing time of the probes…
Raman spectroscopy of crystalline/molecular systems is well backed with quantum chemical calculations and group theory, making it a unique characterization tool. For the "intermediate" case of nanoscale systems, however, the use of Raman…
A DFT benchmark on water including more than 50 functionals from GGA to double-hybrid levels is reported. The main metric is the accuracy of forces, allowing better structural coverage, higher statistical confidence, and fewer error sources…
The effects of a spatially periodic forcing on an oscillating chemical reaction as described by the Lengyel-Epstein model are investigated. We find a surprising competition between two oscillating patterns, where one is harmonic and the…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
Most calibration schemes for reflection-based tissue spectroscopy in the mm-wave/THz-frequency range are based on homogenized, frequency-dependent tissue models where macroscopic material parameters have either been determined by…
Representing a strongly interacting multi-particle wave function in a finite product basis leads to errors. Simple rescaling of the contact interaction can preserve the low-lying energy spectrum and long-wavelength structure of wave…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
Scaling analysis exploiting timescale separation has been one of the most important techniques in the quantitative analysis of nonlinear dynamical systems in mathematical and theoretical biology. In the case of enzyme catalyzed reactions,…
Model-based process simulation can be used to derive designs and operating conditions of chemical processes that optimally balance multiple objectives, such as quality, costs, or environmental impacts. This work focuses on identifying…
In this work, we present the misspecified Gaussian Cram\'er-Rao lower bound for the parameters of a harmonic signal, or pitch, when signal measurements are collected from an almost, but not quite, harmonic model. For the asymptotic case of…
Symbol synchronization refers to the estimation of the start of a symbol interval and is needed for reliable detection. In this paper, we develop a symbol synchronization framework for molecular communication (MC) systems where we consider…
In chemical analysis made by laboratories one has the problem of determining the concentration of a chemical element in a sample. In order to tackle this problem the guide EURACHEM/CITAC recommends the application of the linear calibration…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…