Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Thomas A. R. Purcell"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-12 (2023)
Abstract Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications, including superconductivity, catalysis, and thermoelectricity. Advancements in this field a
Externí odkaz:
https://doaj.org/article/136afaa5d29644e3956ed8946d3d9ae4
Publikováno v:
The Journal of Open Source Software
The sure independence screening and sparsifying operator (SISSO) approach (Ouyang et al., 2018) is an algorithm belonging to the field of artificial intelligence and more specifically a combination of symbolic regression and compressed sensing. As a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90cd643d14ade4059e4392255952c50f
https://hdl.handle.net/21.11116/0000-000A-20B8-221.11116/0000-0009-7950-5
https://hdl.handle.net/21.11116/0000-000A-20B8-221.11116/0000-0009-7950-5
Autor:
Thomas A. R. Purcell, Tamar Seideman
Publikováno v:
ACS Photonics. 5:4801-4809
Chiral plasmonics is a growing field because of its potential to produce high-performance biomolecule sensors and negative refractive index materials. Understanding and controlling molecular properties and their effect on the chiroptical coupling bet
Publikováno v:
Physical Review Materials
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many modern fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aaf87ed5283c3b3f02dc1ec4a0adf24
Publikováno v:
The Journal of Physical Chemistry C. 122:16901-16908
We developed a theoretical method to investigate the effects of the orientation of a molecular monolayer on plasmonic systems. Molecular layers strongly alter the plasmonic resonance of nanoparticles, affecting their ability to couple to other nanopa
Publikováno v:
The Journal of chemical physics. 150(21)
Publikováno v:
The Journal of chemical physics. 150(12)
Optically coupling quantum emitters to nanoparticles provides the foundation for many plasmonic applications. Including quantum mechanical effects within the calculations can be crucial for designing new devices, but classical approximations are some
Publikováno v:
The Journal of Physical Chemistry C. 120:21837-21842
We combine theory and experimental studies to investigate the coupling between colloidal quantum dots and randomly generated gold nanoislands. In such devices, the gold nanoislands act as classical antennas, amplifying the light absorbed by the quant
Publikováno v:
The Journal of organic chemistry. 77(23)
A new core, 4H-diselenopheno[3,2-b:2',3'-d]pyrrole (DSP), was reacted with tetracyanoethylene, and three products, mono-tricyanovinyl, bis-tricyanovinyl, and quinoidal, were isolated and compared with the respective 4H-dithieno[3,2-b:2',3'-d]pyrrole
Autor:
Maja-Olivia Lenz, David Hicks, Stefano Curtarolo, Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno
Publikováno v:
npj Computational Materials
npj Computational Materials, Vol 5, Iss 1, Pp 1-10 (2019)
npj Computational Materials, Vol 5, Iss 1, Pp 1-10 (2019)
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the