Representations and descriptors unifying the study of molecular and bulk systems
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Symmetry and topology are fundamental properties of nature. Mathematics provides us with a general framework to understand these concepts. On one side, symmetry describes the invariance properties of an object for specific transformations. On the other sid ...
We consider exciton-photon coupling in semiconductor microcavities in which separate periodic potentials have been embedded for excitons and photons. We show theoretically that this system supports degenerate ground-states appearing at non-zero inplane mom ...
The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...
A composition comprising a first material and a second material, wherein said first material is cross-linkable by a first cross- linking reaction and said second material is cross-linkable by a second cross-linking reaction, wherein said first cross-linkin ...
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...
The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method ...
This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...