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We present Virtual Elastic Objects (VEOs): virtual objects that not only look like their real-world counterparts but also behave like them, even when subject to novel interactions. Achieving this presents multiple challenges: not only do…
The purpose of this work is to calculate the vibrational modes of an elastically anisotropic sphere embedded in an isotropic matrix. This has important application to understanding the spectra of low-frequency Raman scattering from…
The spectrophotometry systems commonly required both in research areas and in the chemical and materials industries turn out to be expensive laboratory equipment, in many cases the acquisition of these becomes unfeasible; besides, in…
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…
The simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics simulations. The model includes five…
Analogue gravitational systems are becoming an increasing popular way of studying the behaviour of quantum systems in curved spacetime. Setups based on ultracold quantum gases in particular, have been recently harnessed to explore the…
Acoustic vibrations of nanoparticles made of materials with anisotropic elasticity and nanoparticles with non-spherical shapes are theoretically investigated using a homogeneous continuum model. Cubic, hexagonal and tetragonal symmetries of…
Graphene is a two-dimensional material with strongly nonlinear electrodynamics and optical properties. We present some of our recent theoretical results on the quantum and non-perturbative quasi-classical theories of nonlinear effects in…
Oscillators, which produce continuous periodic signals from direct current power, are central to modern communications systems, with versatile applications such as timing references and frequency modulators. However, conventional…
Graphene is an ideal 2D material system bridging electronic and photonic devices. It also breaks the fundamental speed and size limits by electronics and photonics, respectively. Graphene offers multiple functions of signal transmission,…
We address the two-dimensional band-structure of graphene above the vacuum level in the context of discrete states immersed in the three-dimensional continuum. Scattering resonances are discovered that originate from the coupling of the…
Inelastic electron tunneling spectroscopy (IETS) is a powerful measurement technique often used in scanning tunneling spectroscopy to probe excited states of various nanostructures, e.g., the magnetic properties of complex spin systems. The…
Graphitic nanostructures, e.g. carbon nanotubes (CNT) and graphene, have been proposed as ideal materials for spin conduction[1-7]; they have long electronic mean free paths[8] and small spin-orbit coupling[9], hence are expected to have…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
Graphene is a rapidly rising star on the horizon of materials science and condensed matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality and, despite its short history, has…