相关论文: Vibrational Spectroscopy of Methyl benzoate
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
Vibrations of damaged bearings are manifested as modulations in the amplitude of the generated vibration signal, making envelope analysis an effective approach for discriminating between healthy and abnormal vibration patterns. Motivated by…
We present a spectrogram separation method tailored for mixtures comprising two nonstationary components. By exploiting the unique characteristics of their time-frequency representations, we propose an inverse problem formulation to…
In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Vibrational spectroscopy, comprised of infrared absorption and Raman scattering spectroscopy, is widely used for label-free optical sensing and imaging in various scientific and industrial fields. The group theory states that the two…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
The QCD-string model for baryons derived by Simonov and used for the calculation of baryon magnetic moments in a previous paper is extended to include also perturbative gluon and meson exchanges. The mass spectrum of the baryon multiplet is…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
Non-equilibrium physics including many-body localization (MBL) has attracted increasing attentions, but theoretical approaches of reliably studying non-equilibrium properties remain quite limited. In this Letter, we propose a systematic…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
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…
The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of…
Micro emulsions (MEs) offer an exceptionally broad spectrum of applications covering sensing, electrosynthesis, supercapacitors and redox-flow batteries. Herein, we develop the theory for a sophisticated electrochemical characterizion of…
To investigate the possibility of measuring the intermolecular and intramolecular anharmonic coupling of balk water, we calculate third-order two-dimensional (2D) infrared (IR) spectra and fifth-order 2D IR-IR-Raman-Raman spectra expressed…
The stochastic Liouville equations are employed to investigate the combined signatures of chemical exchange (two-state-jump) and spectral diffusion (coupling to an overdamped Brownian oscillator) in the coherent response of an anharmonic…