Related papers: Computational Vibrational Spectroscopy
In molecular dynamics (MD) simulations, transitions between states are often rare events due to energy barriers that exceed the thermal temperature. Because of their infrequent occurrence and the huge number of degrees of freedom in…
Playing with amplitude, phase and frequency of both reference and signal arms, heterodyne holography is well adapted to vibration analysis. Vibration sidebands can be imaged and stroboscopic measurement sensitive to mechanical phase can be…
Spectral imaging collects and processes information along spatial and spectral coordinates quantified in discrete voxels, which can be treated as a 3D spectral data cube. The spectral images (SIs) allow identifying objects, crops, and…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Understanding how the effectiveness of natural photosynthetic energy harvesting systems arises from the interplay between quantum coherence and environmental noise represents a significant challenge for quantum theory. Recently it has begun…
The primary steps of photosynthesis rely on the generation, transport, and trapping of excitons in pigment-protein complexes (PPCs). Generically, PPCs possess highly structured vibrational spectra, combining many discrete intra-pigment…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Computational mechanics is a method for discovering, describing and quantifying patterns, using tools from statistical physics. It constructs optimal, minimal models of stochastic processes and their underlying causal structures. These…
Clustering is a fundamental task for analyzing unlabeled data based solely on its underlying distribution. Spectral clustering is a clustering method that represents a dataset as a graph and uses the relationships between data points.…
Spectral 3D computer vision examines both the geometric and spectral properties of objects. It provides a deeper understanding of an object's physical properties by providing information from narrow bands in various regions of the…
The transfer of weakly bound KRb molecules from levels just below the dissociation threshold into the vibrational ground state with shaped laser pulses is studied. Optimal control theory is employed to calculate the pulses. The complexity…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
The two-dimensional spectroscopy has recently revealed oscillatory behavior of excitation dynamics in molecular systems. However, in the majority of cases it is strongly debated if excitonic or vibrational wavepackets, or evidences of…
X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single…
Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models…
Selective reflection is a high-resolution spectroscopic method that allows the probing of atomic and molecular gases in the near field of dielectric cell windows. It is a sensitive technique for measuring interactions between excited atoms…
Calibration refers to the estimation of unknown parameters which are present in computer experiments but not available in physical experiments. An accurate estimation of these parameters is important because it provides a scientific…
Computational spectral imaging is drawing increasing attention owing to the snapshot advantage, and amplitude, phase, and wavelength encoding systems are three types of representative implementations. Fairly comparing and understanding the…
Computational imaging modalities support a simplification of the active architectures required in an imaging system and these approaches have been validated across the electromagnetic spectrum. Recent implementations have utilized…