相关论文: VIBFREQ1295: A New Database for Vibrational Freque…
Variational quantum compiling (VQC) algorithms aim to approximate deep quantum circuits with shallow parameterized ansatzes, making them more suitable for NISQ hardware. In this article a variant of VQC named the recursive variational…
Pulsar timing experiments require high fidelity template profiles in order to minimize the biases in pulse time-of-arrival (TOA) measurements and their uncertainties. Efforts to acquire more precise TOAs given fixed effective area of…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always…
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on…
This work was developed aiming to employ Statistical techniques to the field of Music Emotion Recognition, a well-recognized area within the Signal Processing world, but hardly explored from the statistical point of view. Here, we opened…
Molecular vibrations and their dynamics are of outstanding importance for electronic and thermal transport in nanoscale devices as well as for molecular catalysis. The vibrational dynamics of <100 molecules are studied through three-colour…
In this research, we have been constructing a large database of molecules by {\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT…
Sigma-profiles obtained from quantum-chemical calculations are key molecular descriptors for solvent selection, thermodynamic modeling, and data-driven molecular design. However, existing sigma-profile libraries are limited in size and…
Vibrational resonance focuses on the resonance behavior of a nonlinear system when it is subjected to both a weak low-frequency characteristic signal and a high-frequency auxiliary signal. A traditional Duffing system has a fixed natural…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Over the past decades, hemodynamics simulators have steadily evolved and have become tools of choice for studying cardiovascular systems in-silico. While such tools are routinely used to simulate whole-body hemodynamics from physiological…
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…
Acoustic wave attenuation due to vibrational and rotational molecular relaxation, under simplifying assumptions of near-thermodynamic equilibrium and absence of molecular dissociations, can be accounted for by specifying a bulk viscosity…
Molecules reside broadly in the interstellar space and can be detected via spectroscopic observations. To date, more than 271 molecular species have been identified in interstellar medium or circumstellar envelopes. Molecular spectroscopic…
Mining time-frequency features is critical for time series forecasting. Existing research has predominantly focused on modeling low-frequency patterns, where most time series energy is concentrated. The overlooking of mid to high frequency…
Computational phantoms are widely used in medical imaging research, yet current systems to generate controlled, clinically meaningful anatomical variations remain limited. We present AbdomenGen, a sequential volume-conditioned diffusion…
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…
Low-temperature plasmas are essential to both fundamental scientific research and critical industrial applications. As in many areas of science, numerical simulations have become a vital tool for uncovering new physical phenomena and…
Oscillatory chemical reactions often serve as a timing clock of cellular processes in living cells. The temporal dynamics of protein concentration levels is thus of great interest in biology. Here we propose a theoretical framework to…