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Two-dimensional electronic spectroscopy has become one of the main experimental tools for analyzing the dynamics of excitonic energy transfer in large molecular complexes. Simplified theoretical models are usually employed to extract model…
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…
The comparison of vibrational transition frequencies of $\mathrm{H}_2^+$ and $\overline{\mathrm{H}}_2^-$ offers a new opportunity to test CPT invariance. Myers [Phys. Rev. A 98, 010101(R) (2018)] proposed performing laser spectroscopy in a…
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…
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
Quantization is a critical step to enable efficient LLM serving under limited resource. However, previous research observes that certain weights in the LLM, known as outliers, are significantly sensitive to quantization noises. Existing…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Variational quantum algorithms are one of the most promising methods that can be implemented on noisy intermediate-scale quantum (NISQ) machines to achieve a quantum advantage over classical computers. This article describes the use of a…
Phase-noise (PN) estimation and compensation are crucial in millimeter-wave (mmWave) communication systems to achieve high reliability. The PN estimation, however, suffers from high computational complexity due to its fundamental…
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular conformations is still challenging,…
Spectroscopy methods often require calculating the central frequency of a resonance line, that is usually implemented by finding a best fit to the spectrum by a line-shape function. Such an iterative procedure is slow and requires an…
The next-generation Versatile Video Coding (VVC) standard introduces a new Multi-Type Tree (MTT) block partitioning structure that supports Binary-Tree (BT) and Ternary-Tree (TT) splits in both vertical and horizontal directions. This new…
The efficiency of dipole-dipole coupling driven coherence transfer experiments in solid-state NMR spectroscopy of powder samples is limited by dispersion of the orientation of the internuclear vectors relative to the external magnetic…
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…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…
Near-field imaging experiments exist both in optics and microwaves with often different methods and theoretical supports. For millimeter waves or THz waves, techniques from both fields can be merged to identify materials at the micron scale…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
High-harmonic (HH) frequencies in microcantilever impose several applications in precision detection thanks to the higher sensitivity of the higher modes in comparison to the fundamental modes. In this study, we showed that by tuning the…
Sub-Doppler laser spectroscopy is a crucial technique for laser frequency stabilization, playing a significant role in atomic physics, precision measurement, and quantum communication. However, recent efforts to improve frequency stability…
Nanoelectromechanical Systems (NEMS) have emerged as a promising technology for performing the mass spectrometry of large biomolecules and nanoparticles. As nanoscale objects land on NEMS sensor one by one, they induce resolvable shifts in…