Related papers: VIBFREQ1295: A New Database for Vibrational Freque…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
A central problem in biophysics and computational drug design is accurate modeling of biomolecules. The current molecular dynamics simulation methods can answer how a molecule inhibits a cancerous cell signaling pathway, or the role of…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab-initio codes can routinely generate force constants, but additional steps…
Protein structure prediction is a core challenge in computational biology, particularly for fragments within ligand-binding regions, where accurate modeling is still difficult. Quantum computing offers a novel first-principles modeling…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
In this paper, we report high-precision absolute distance and vibration measurements performed with frequency scanned interferometry using a pair of single-mode optical fibers. Absolute distance was determined by counting the interference…
The imitation of percussive instruments via the human voice is a natural way for us to communicate rhythmic ideas and, for this reason, it attracts the interest of music makers. Specifically, the automatic mapping of these vocal imitations…
We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive…
Most of the existing quantum neural network models, such as variational quantum circuits (VQCs), are limited in their ability to explore the non-linear relationships in input data. This gradually becomes the main obstacle for it to tackle…
We introduce the Cyclic Variational Quantum Eigensolver (CVQE), a hardware-efficient framework for accurate ground-state quantum simulation on noisy intermediate-scale quantum (NISQ) devices. CVQE departs from conventional VQE by…
Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of the industry pipeline, the chemical mixture space remains…
Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…
Spatialized vibrotactile feedback systems deliver tactile information by placing multiple vibrotactile actuators on the body. As increasing numbers of actuators are required to adequately convey information in complicated applications,…
A MHz gravitational wave search for harmonic sources was conducted using a 704-hr dataset obtained from the Holometer, a pair of 40-meter power recycled Michelson interferometers. Our search was designed to look for cosmic string loops and…
Background: The volume of distribution at steady state (VDss) is a fundamental pharmacokinetics (PK) property of drugs, which measures how effectively a drug molecule is distributed throughout the body. Along with the clearance (CL), it…
In vitro cellular experimentation with genetic interventions, using for example CRISPR technologies, is an essential step in early-stage drug discovery and target validation that serves to assess initial hypotheses about causal associations…
Birdsong often contains large amounts of rapid frequency modulation (FM). It is believed that the use or otherwise of FM is adaptive to the acoustic environment, and also that there are specific social uses of FM such as trills in…
We present a new analysis of the profile data from the 47 millisecond pulsars comprising the 12.5-year data set of the North American Nanohertz Observatory for Gravitational Waves (NANOGrav), which is presented in a parallel paper (Alam et…