Related papers: Halogen Bond Structure and Dynamics from Molecular…
We explore the roles of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. Specifically, we simulate electron…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
Simulations of molecular clouds often begin from highly idealised initial conditions, such as a uniform-density sphere with an artificially imposed turbulent velocity field. While the resulting structures may appear qualitatively similar to…
Designing a molecule with desired properties is one of the biggest challenges in drug development, as it requires optimization of chemical compound structures with respect to many complex properties. To augment the compound design process…
We initiate a holographic study of coupling-dependent heavy ion collisions by analysing for the first time the effects of leading-order, inverse coupling constant corrections. In the dual description, this amounts to colliding gravitational…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The spatial correlations of entangled polymer dynamics are examined by molecular dynamics simulations and neutron spin-echo spectroscopy. Due to the soft nature of topological constraints, the initial spatial decays of intermediate…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
In this series of papers we present an emulator-based halo model for the non-linear clustering of galaxies in modified gravity cosmologies. In the first paper, we present emulators for the following halo properties: the halo mass function,…
We have investigated the hydrogen-bonded structures in liquid methanol and a 7:3 mole fraction aqueous solution using classical Molecular Dynamics simulations at 298K and ambient pressure. We find that, in contrast to recent predictions…
Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…
High-order harmonic generation (HHG) is a powerful tool for probing electronic structure and ultrafast dynamics in matter. Traditionally studied in atomic and molecular gases, HHG has recently been extended to condensed matter, enabling…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…