Related papers: UKRmol+: a suite for modelling of electronic proce…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
We propose a novel approach to measure spin polarization of nucleons produced in electron--positron collisions. Using existing tracking devices and supporting structure material, general-purpose spectrometers can be utilized as a…
The Coulomb interaction between the protons is included in the description of proton-deuteron scattering using the screening and renormalization approach in the framework of momentum-space integral equations. Two new calculational schemes…
There will be a paradigm shift in chemical and biological research, to be enabled by autonomous, closed-loop, real-time self-directed decision-making experimentation. Spectrum-to-structure correlation, which is to elucidate molecular…
We introduce a novel spectral element method based on the ultraspherical spectral method and the hierarchical Poincar\'{e}-Steklov scheme for solving second-order linear partial differential equations on polygonal domains with unstructured…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…
Ultracold collisions of cold atoms or molecules make the bound states of the collision complex formed from the two colliding species accessible for control and manipulation of the cold species or the complex. Such resonances are best…
Systematic R-matrix calculations of electron-impact excitation for ions of astrophysical interest have been performed since 2007 for many iso-electronic sequences as part of the UK Atomic Process for Astrophysical Plasma (APAP) network.…
Several applications of spectral methods to problems related to the relativistic astrophysics of compact objects are presented. Based on a proper definition of the analytical properties of regular tensorial functions we have developed a…
A light-matter hybrid quasiparticle, called a polariton, is formed when molecules are strongly coupled to an optical cavity. Recent experiments have shown that polariton chemistry can manipulate chemical reactions. Polariton chemistry is a…
We derive an augmented Krylov subspace method with subspace recycling for computing a sequence of matrix function applications on a set of vectors. The matrix is either fixed or changes as the sequence progresses. We assume consecutive…
This work focuses on the study of electron and neutrino scattering in the frame work of physics beyond the standard model (SM) called new physics (NP). Both Model Independent (MI) and Model Depen-dent (MD) ways are used to constrain NP.…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
We study the production of composite scalar leptoquarks in $e\gamma$ colliders, and we show that an $e^+e^-$ machine operating in its $e\gamma$ mode is the best way to look for these particles in $e^+e^-$ collisions, due to the hadronic…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Nektar++ is an open-source framework that provides a flexible, high-performance and scalable platform for the development of solvers for partial differential equations using the high-order spectral/$hp$ element method. In particular,…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…