Category archives: DIPC

Hybrid 2D materials as a novel platform for tunable superconductivity

Hybrid 2D materials as a novel platform for tunable superconductivity

DIPC Interfaces

By DIPC

Transition metal dichalcogenides (TMDs) are layered compounds which can be thinned down to the single-layer limit. While mechanical exfoliation generates atomically thin TMD flakes possessing an area of a few square microns, chemical and physical methods provide high-quality monolayers on large-area substrates, which are suitable for actual technological applications. Similar to other two-dimensional materials, TMD […]

Largest unsubstituted starphene to date

Largest unsubstituted starphene to date

DIPC Interfaces

By DIPC

Acenes are the class of organic compounds made up of linearly fused benzene rings. The best known of acenes is the compound with three rings, anthracene. The larger representatives, like pentacene (the one with five rings) have potential interest in optoelectronic applications and are actively researched in chemistry and electrical engineering. Starphenes are 2D polyaromatic […]

Charge polarization in marginal-angle hexagonal boron nitride superlattices

Charge polarization in marginal-angle hexagonal boron nitride superlattices

DIPC Electronic Properties

By DIPC

Isolated atomic planes, two-dimensional (2D) materials, like graphene can be reassembled into designer heterostructures made layer by layer in a precisely chosen sequence. Such heterostructures are often referred to as ‘van der Waals’ and the simpler one is composed of just two layers (bilayer). In 2018, Pablo Jarillo-Herrero, an experimentalist at MIT, found that at […]

Tuning the excited-state Hückel‐Baird hybrid aromaticity

Tuning the excited-state Hückel‐Baird hybrid aromaticity

ChemistryDIPC Computational and Theoretical Chemistry

By DIPC

Molecules when excited from their ground state (S 0 ) to their lowest electronically excited states often change their electronic structure considerably, which impacts on a range of important molecular properties. For example, the reactivity of a molecule in its excited state often differs markedly from that in its S 0 state. Also, the charge […]

Pyrite CoS<sub>2</sub> is shown to be a magnetic Weyl semimetal

Pyrite CoS2 is shown to be a magnetic Weyl semimetal

DIPC Advanced materials

By DIPC

Back in 1929, theoretical physicist Hermann Weyl predicted the existence of a new elementary particle with intriguing properties. Specifically, it would be massless (like a photon), have half-integer spin (like an electron) and exist in two mirror-image versions (like left- and right-handed gloves)—a property known as chirality. Imagine there exist a material in which an […]

The critical role of van der Waals interactions in the melting of the charge density wave phase in VSe<sub>2</2>

The critical role of van der Waals interactions in the melting of the charge density wave phase in VSe2

DIPC Advanced materials

By DIPC

Charge density wave (CDW) is a many-body state of matter in which both lattice and electron density are modulated by a new periodicity. CDW features discrete translational symmetry-breaking, and mostly occurs in low-dimensional materials. Although CDW behaviours have been found in many materials, the underlying mechanism and the driving forces of CDW transition are still […]

A 3D metal-organic framework as ideal electron spin filter

A 3D metal-organic framework as ideal electron spin filter

DIPC Computational and Theoretical Chemistry

By DIPC

During the last decades, the electronics industry has been very successful in pushing forward the advancement of electronic building blocks, but the limit of silicon-based electronic devices especially in terms of miniaturization are almost reached. There are many ideas how to overcome this problem, for example, by adding functionality based on approaches originating from molecular […]

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

DIPC Computational and Theoretical Chemistry

By DIPC

Today, computational chemistry helps the experimental chemist understand experimental data, explore reaction mechanisms or predict completely new molecules. There is no doubt that understanding at the molecular level will ultimately lead to an ab initio process design. Thus, the solution of the quantum mechanical many-electron problem is one of the central problems of physics and […]