Related papers: Theoretical study of lithium clusters by electroni…
We present our density functional results of the geometry, electronic structure and dissociation energy of Ti_8C_12 dimer. We show that as opposed to the currently held view that Ti_8C_12 are highly stable monodispersed clusters, the…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Understanding battery degradation in electric vehicles (EVs) under real-world conditions remains a critical yet under-explored area of research. Central to this investigation is the challenge of estimating the specific degradation modes in…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
Discrete element (DEM) simulations demonstrate that granular materials are non-simple, meaning that the incremental stiffness of a granular assembly depends on the gradients of the strain increment as well as on the strain increment itself.…
We investigate equilibria of charged deformable materials via the minimization of an electroelastic energy. This features the coupling of elastic response and electrostatics by means of a capacitary term, which is naturally defined in…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Most next-generation Li-ion battery chemistries require a functioning lithium metal (Li) anode. However, its application in secondary batteries has been inhibited because of uncontrollable dendrite growth during cycling. Mechanical…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
LiZn$_2$Mo$_3$O$_8$ is an electrically insulating geometrically frustrated antiferromagnet in which inorganic Mo$_3$O$_{13}$ clusters each behaves as a single $S = 1/2$ unit, with the clusters arranged on a two-dimensional triangular…
Relaxor ferroelectrics, which can exhibit exceptional electromechanical coupling are some of the most important functional materials with applications ranging from ultrasound imaging to actuators and sensors in microelectromechanical…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…
Voids can limit the life of engineering components. This motivates us to understand local plasticity around voids in a nickel base superalloy combining experiments and simulations. Single crystal samples were deformed in tension with…