Related papers: Circular Dichroism of Crystals from First Principl…
The observation of chirality is ubiquitous in nature. Contrary to intuition, the population of opposite chiralities is surprisingly asymmetric at fundamental levels. Examples range from parity violation in the subatomic weak force to the…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here…
In this paper we present the results of a systematic numerical analysis of the channeling properties of electrons and positrons in oriented straight and periodically bent diamond(110) crystals. We analyse dependence of the intensity of the…
Recent observations of considerable spin polarization in photoemission from metal surfaces through monolayers of chiral molecules were followed by several efforts to rationalize the results as the effect of spin-orbit interaction that…
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral states without altering the nuclear configuration. Here, we…
In photoelectron circular dichroism (PECD) it is generally difficult to trace how and when the chirality of the molecule is imprinted onto the photoelectron. We present simulations of PECD in a simple model and employ chirality measures to…
We report extremely strong optical activity and circular dichroism exhibited by subwavelength arrays of four-start-screw holes fabricated with one-pass focused ion beam milling of freely suspended silver films. Having the fourth order…
When focusing on a few essential bands in an effective description of a material to calculate observable quantities, the respective operators have to be adjusted accordingly. Ignoring contributions arising from integrating out remote bands…
We argue that the magnetic circular dichroism (MCD) of the hard x-ray Raman scattering (XRS) could be used as an element selective probe of local spin polarization. The magnitude of the XRS-MCD signal is directly proportional to the local…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
We show, by way of tight-binding and first-principles calculations, that a one-to-one correspondence between electron's crystal momentum k and non-zero orbital angular momentum (OAM) is a generic feature of surface bands. The OAM forms a…
Chiral molecules show differences in their chemical and optical properties due to different spatial arrangements of the atoms in the two enantiomers. A common way to optically differentiate them is to detect the disparity in the absorption…
The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom.…
First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…
The chiral-induced spin selectivity (CISS) effect describes an observed correlation between the orientation of an electron spin transported or transferred through a molecule and that molecule's chirality. Suitable molecules are usually…