Ab initio theory of the nitrogen-vacancy center in diamond
Á Gali - Nanophotonics, 2019 - degruyter.com
The nitrogen-vacancy (NV) center in diamond is a solid-state defect qubit with favorable
coherence time up to room temperature, which could be harnessed in several quantum …
coherence time up to room temperature, which could be harnessed in several quantum …
Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
In this work, we systematically evaluate the accuracy in band gap prediction of range-
separated hybrid functionals on a large set of semiconducting and insulating materials and …
separated hybrid functionals on a large set of semiconducting and insulating materials and …
Computational design of quantum defects in two-dimensional materials
Y **, TJ Smart - Nature Computational Science, 2021 - nature.com
Missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional (2D)
materials are potential hosts for emerging quantum technologies, such as single-photon …
materials are potential hosts for emerging quantum technologies, such as single-photon …
Modulation do**: a strategy for 2D materials electronics
It remains a remarkable challenge to develop practical techniques for controllable and
nondestructive do** in two-dimensional (2D) materials for their use in electronics and …
nondestructive do** in two-dimensional (2D) materials for their use in electronics and …
Quantum simulations of materials on near-term quantum computers
Quantum computers hold promise to enable efficient simulations of the properties of
molecules and materials; however, at present they only permit ab initio calculations of a few …
molecules and materials; however, at present they only permit ab initio calculations of a few …
Recent advancements in the cathodic catalyst for the hydrogen evolution reaction in microbial electrolytic cells
The microbial electrochemical technology is a foremost viable technology for hydrogen
production from organic matter or wastewater catalyzed by electroactive microorganisms …
production from organic matter or wastewater catalyzed by electroactive microorganisms …
Nonempirical range-separated hybrid functional with spatially dependent screened exchange
Electronic structure calculations based on density functional theory (DFT) have successfully
predicted numerous ground-state properties of a variety of molecules and materials …
predicted numerous ground-state properties of a variety of molecules and materials …
HspB8 prevents aberrant phase transitions of FUS by chaperoning its folded RNA-binding domain
EE Boczek, J Fürsch, ML Niedermeier, L Jawerth… - Elife, 2021 - elifesciences.org
Aberrant liquid-to-solid phase transitions of biomolecular condensates have been linked to
various neurodegenerative diseases. However, the underlying molecular interactions that …
various neurodegenerative diseases. However, the underlying molecular interactions that …
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2
Abstract Two-dimensional (2D) materials combine many fascinating properties that make
them more interesting than their three-dimensional counterparts for a variety of applications …
them more interesting than their three-dimensional counterparts for a variety of applications …
Polarons free from many-body self-interaction in density functional theory
We develop a unified theoretical framework encompassing one-body and many-body forms
of self-interaction. We find an analytic expression for both the one-body and the many-body …
of self-interaction. We find an analytic expression for both the one-body and the many-body …