Related papers: Molecular Vibration Explorer: an online database a…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
Using p-aminothiophenol (PATP) molecules on a gold substrate as prototypical examples and high vacuum tip-enhanced Raman spectroscopy (HV-TERS), we show that the vibrational spectra of those molecules are distinctly different from those in…
Molecular laser cooling and trapping requires addressing all spontaneous decays to excited vibrational states that occur at the $\gtrsim 10^{-4} - 10^{-5}$ level, which is accomplished by driving repumping transitions out of these states.…
Molecular electronics targets tiny devices exploiting the electronic properties of the molecular orbitals, which can be tailored and controlled by the chemical structure/conformation of the molecules. Many functional devices have been…
The enhancement of the inherently weak optical activity of solvated molecules by superchiral fields, crucial for detecting their chirality, is a research frontier of photonics and the basis of novel chiroptical detection schemes. Here, we…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
Cell proliferation and migration highly relate to normal tissue self-healing, therefore it is highly significant for artificial controlling. Recently, vibrational strong coupling between biomolecules and Mid-infrared (MIR) light photons has…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
We have undertaken a major enhancement of our IDL-based simulation tools developed earlier for modeling microwave and X-ray emission. The object-based architecture provides an interactive graphical user interface that allows the user to…
The design is suggested, and possible operation parameters are discussed, of an instrument to inspect a skin cancer tumour in the terahertz (THz) range, transferring the image into the infrared (IR) and making it visible with the help of…
The plasmonic amplification of non-linear vibrational sum frequency spectroscopy (SFG) at the surfaces of gold nanoparticles is systematically investigated by tuning the incident visible wavelength. The SFG spectra of dodecanethiol-coated…
MOL-D database is a collection of cross-sections and rate coefficients for specific collisional processes and a web service within the Serbian Virtual Observatory (SerVO) and the Virtual Atomic and Molecular Data Center (VAMDC). This…
The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…
Experimental materials data are heterogeneous and include a variety of metadata for processing and characterization conditions, making the implementation of data-driven approaches for developing novel materials difficult. In this paper, we…
This article describes the development of an active Thomson Parabola ion spectrometer designed to measure the energy spectra of different multi-MeV ion species generated in laser-plasmas interactions. To do so, GEANT4 optical simulations…
We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic…
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…