相关论文: Vibrational Spectroscopy of Methyl benzoate
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…
This work explores how small molecules sound. Infrared (IR) spectra of HCl, H2O, NH3, and acetone are mapped into the audible range using a simple anharmonic oscillator model and NIST vibrational data. Comparing harmonic and anharmonic…
We compare the performance of different methodologies for finding the ground state of the molecule BeH2. We implement adaptive, tetris-adaptive variational quantum eigensolver (VQE), and entanglement forging to reduce computational resource…
The route toward a Bose-Einstein condensate of dipolar molecules requires the ability to efficiently associate dimers of different chemical species and transfer them to the stable rovibrational ground state. Here, we report on recent…
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…
Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…
Nuclear Magnetic Resonance (NMR) spectra are widely used in metabolomics to obtain profiles of metabolites dissolved in biofluids such as cell supernatants. Methods for estimating metabolite concentrations from these spectra are presently…
One of the goals of neuroscience is to study interactions between different brain regions during rest and while performing specific cognitive tasks. The Multivariate Bayesian Autoregressive Decomposition (MBMARD) is proposed as an intuitive…
Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
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…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
A compact scheme for the preparation of macroscopic multipartite entanglement is proposed and analyzed. In this scheme the vibrational modes of a mechanical resonator constitute continuous variable (CV) subsystems that entangle to each…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
We present a new method for analyzing multi--detector maps containing contributions from several components. Our method, based on matching the data to a model in the spectral domain, permits to estimate jointly the spatial power spectra of…
Time-resolved observations of the Cosmic Microwave Background (CMB) offer a powerful probe of time-dependent cosmological signals, such as a stochastic gravitational wave background passing through Earth, which imprints a time-varying…