Related papers: Computational Vibrational Spectroscopy
Mathematical methods provide useful framework for the analysis and design of complex systems. In newer contexts such as biology, however, there is a need to both adapt existing methods as well as to develop new ones. Using a combination of…
For many stochastic processes there is an underlying coordinate space, $V$, with the process moving from point to point in $V$ or on variables (such as spin configurations) defined with respect to $V$. There is a matrix of transition…
Unambiguously identifying molecules in spectra is of fundamental importance for a variety of scientific and industrial uses. Interpreting atmospheric spectra for the remote detection of volatile compounds requires information about the…
Multi-spectral computed tomography is an emerging technology for the non-destructive identification of object materials and the study of their physical properties. Applications of this technology can be found in various scientific and…
Quantum computing can be employed in computer-aided music composition to control various attributes of the music at different structural levels. This article describes the application of quantum simulation to model compositional decision…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…
A new type of artificial molecule is proposed, which consists of coupled defect atoms in photonic crystals, named as photonic molecule. Within the major band gap, the photonic molecule confines the resonant modes that are closely analogous…
We discuss a new technique for studying astrophysical turbulence that utilizes the statistics of Doppler-broadened spectral lines. The technique relates the power Velocity Coordinate Spectrum (VCS), i.e. the spectrum of fluctuations…
In this paper, we propose a perceptually-guided visualization sharpening technique. We analyze the spectral behavior of an established comprehensive perceptual model to arrive at our approximated model based on an adapted weighting of the…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
The main purpose of this article is to alert spectroscopists, particularly those involved in surveys, to the fact that rapidly pulsating sources induce periodic structures in spectra. This would allow the detection of new classes of objects…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
We investigate a momentum-resolved Raman spectroscopy technique which is able to probe the one-body spectral function and the quasi-particle states of a gas of strongly interacting ultracold atoms. This technique is inspired by…
Vibrations can cause noise in scanning probe microscopies. Relative vibrations between the scanning sensor and the sample are important but can be more difficult to determine than absolute vibrations or vibrations relative to the…
Tethered particle motion experiments are versatile single-molecule techniques enabling one to address in vitro the molecular properties of DNA and its interactions with various partners involved in genetic regulations. These techniques…
A new approach to the technique of scanning by wires is developed. Novelty of the method is that the wire heating quantity is used as a source of information about the number of interacting particles. To increase the accuracy and…
Spectral kernel methods are techniques for transforming data into a coordinate system that efficiently reveals the geometric structure - in particular, the "connectivity" - of the data. These methods depend on certain tuning parameters. We…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Photonic quantum computation refers to quantum computation that uses photons as the physical system for doing the quantum computation. The field is largely divided between discrete-variable (DV) and continuous-variable (CV) photonic quantum…