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Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the…
Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is…
Absorption spectroscopy is widely used in sensing and astronomy to understand molecular compositions on microscopic to cosmological scales. However, typical dispersive spectroscopic techniques require multichannel detection, fundamentally…
This paper concerns the inverse spectral problem for analytic simple surfaces of revolution. By `simple' is meant that there is precisely one critical distance from the axis of revolution. Such surfaces have completely integrable geodesic…
We present a simple quantum mechanical model describing excited rotational states of molecules in superfluid helium nanodroplets, as recently studied in non-adiabatic molecular alignment experiments [Cherepanov et al., Phys. Rev. A 104,…
We consider the motion of a particle on a surface which is a small perturbation of the standard sphere. One may qualitatively describe the motion by means of a precessing great circle of the sphere. The observation is employed to derive a…
Circular dichroism spectroscopy is an essential technique for understanding molecular structure and magnetic materials, but spatial resolution is limited by the wavelength of light, and sensitivity sufficient for single-molecule…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
In an ideal perfectly straight multimode fiber with a circular-core, the symmetry ensures that rotating the input wavefront leads to a corresponding rotation of the output wavefront. This invariant property, known as the rotational memory…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
A dark photon may kinetically mix with the Standard Model photon, leading to observable cosmological signatures. The mixing is resonantly enhanced when the dark photon mass matches the primordial plasma frequency, which depends sensitively…
Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar…
The concept of spectrum for a class of non-linear wave equations is studied. Instead of looking for stability, the key to the spectral structure is found in the instability phenomena (bifurcations). This aspect is best seen in the…
We demonstrate a new spectroscopic method for studying electronic transitions in molecules with extremely broad range of angular momentum. We employ an optical centrifuge to create narrow rotational wave packets in the ground electronic…
Single molecular rotor is an important component for constructing bot-tom-up molecular mechanical machines and a window for shedding light on complex physical and chemical questions about motions of organic molecules on surfaces. Stability…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…
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…
A path integral formulation is developed to study the spectrum of radiation from a perfectly reflecting (conducting) surface. It allows us to study arbitrary deformations in space and time. The spectrum is calculated to second order in the…