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We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as…
We discuss the Surface-Plasmon-Resonance (SPR) technique based on Fourier -Transform - InfraRed (FTIR) spectrometry. We explore the potential of the infrared surface plasmon resonance technique for biological studies in aqueous solutions…
Supervised machine learning models are trained with various molecular descriptors to predict infrared emission spectra of interstellar polycyclic aromatic hydrocarbons. We demonstrate that a feature importance analysis based on the random…
The advent of the quantum gas microscope allowed for the in situ probing of ultracold gaseous matter on an unprecedented level of spatial resolution. The study of phenomena on ever smaller length scales as well as the probing of…
Interferometric imaging is a well established method to image phase objects by mixing the image wavefront with a reference one on a CCD camera. It has also been applied to fast transient phenomena, mostly through the analysis of single…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several…
The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for…
Dual-comb spectroscopy has been proven a powerful tool in molecular characterization, which remains challenging to implement in the mid-infrared region due to difficulties in the realization of two mutually locked comb sources and efficient…
Recovering molecular information remains a grand challenge in the widely used holographic and computational imaging technologies. To address this challenge, we developed a computational mid-infrared photothermal microscope, termed…
Detection and identification of lipids are highly coveted for the interrogation of chronic diseases such as atherosclerosis and myocardial infarction. Intravascular photoacoustic imaging (IVPA) and deep tissue imaging are modern techniques,…
Molecular diagnostics are a primary tool of modern chemistry, enabling researchers to map chemical reaction pathways and rates to better design and control chemical systems. Many chemical reactions are complex and fast, and existing…
Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…
Intensity interferometry (II) exploits the second-order correlation to acquire the spatial frequency information of an object, which has been used to observe distant stars since 1950s. However, due to unreliability of employed imaging…
Two techniques that employ equally spaced trains of optical pulses to map an optical high frequency into a low frequency modulation of the signal that can be detected in real time are compared. The development of phase-stable optical…
Broadband ferromagnetic resonance (bbFMR) spectroscopy is an established experimental tool to quantify magnetic properties. Due to frequency-dependent transmission of the microwave setup, bbFMR measurements in the frequency domain require a…
Near-field enhancement of the microwave field is applied for imaging high frequency radio field using a diamond chip with an $n$-doped isotopically purified diamond layer grown by microwave plasma assisted chemical vapor deposition. A short…
Compared to real-valued signals, complex-valued signals provide a unique and intuitive representation of the phase of real physical systems and processes, which holds fundamental significance and is widely applied across many fields of…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…