相关论文: VIBFREQ1295: A New Database for Vibrational Freque…
Astronomical observations of (sub)millimeter wavelength pure rotational emission lines of the second most abundant molecule in the Universe, CO, hold the promise of probing regions of high temperature and density in the innermost parts of…
The mathematical model of a real flexible elastic system with distributed and discrete parameters is considered. It is a partial differential equation with non-classical boundary conditions. Complexity of the boundary conditions results in…
For many biological applications of molecular dynamics (MD) the importance of good sampling in conformational space makes it necessary to eliminate the fastest motions from the system in order to increase the time step. An accurate…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
Sequence alignments are fundamental to bioinformatics which has resulted in a variety of optimized implementations. Unfortunately, the vast majority of them are hand-tuned and specific to certain architectures and execution models. This not…
Video frame interpolation (VFI) is a fundamental research topic in video processing, which is currently attracting increased attention across the research community. While the development of more advanced VFI algorithms has been extensively…
Understanding the physical world requires perceptual models grounded in physical laws rather than mere statistical correlations. However, existing multimodal learning frameworks, focused on vision and language, lack physical consistency and…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
We propose a scheme for direct laser deceleration of molecules based on a vibrational transition-mediated bichromatic force (VBCF). By precisely engineering mid-infrared optical fields, we establish coherent absorption-stimulated emission…
We present example applications of an approach to first-principles calculations of vibrational properties of materials implemented within the Exabyte.io platform. We deploy models based on the Density Functional Perturbation Theory to…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
Accurate identification of nonlinear material parameters from three-dimensional full-field deformation data remains a challenge in experimental mechanics. The virtual fields method (VFM) provides a powerful, computationally efficient…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
Context. We present a celestial reference frame (CRF) based on the combination of independent, multifrequency radio source position catalogs using nearly 40 years of Very Long Baseline Interferometry observations at the standard geodetic…
Rapid advances in singing voice synthesis have increased unauthorized imitation risks, creating an urgent need for better Singing Voice Deepfake (SingFake) Detection, also known as SVDD. Unlike speech, singing contains complex pitch, wide…
The advancement of technologies for the precise interrogation of molecules offers exciting possibilities for new studies in the realms of precision spectroscopy and quantum technologies. Experiments in these domains often address molecular…
Fully coherent searches (over realistic ranges of parameter space and year-long observation times) for unknown sources of continuous gravitational waves are computationally prohibitive. Less expensive hierarchical searches divide the data…