Terahertz Spectra of Molecular Clusters of RDX, PETN, and TNT Calculated by Density Functional Theory

2012 ◽  
Author(s):  
L. Huang ◽  
Samuel G. Lambrakos ◽  
A. Shabaev ◽  
L. Massa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Clusters ◽  
Functional Theory

Theoretical Study of Hydrogen in Cubic Gan

1996 ◽  
Vol 423 ◽  
Author(s):  
Stefan K. Estreicher ◽  
Djordje M. Maric
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Clusters ◽  
Theoretical Studies ◽  
Host Crystal ◽  
Functional Theory ◽  
Preliminary Results ◽  
Cubic Gan

AbstractPreliminary results of theoretical studies of hydrogen and hydrogen-related defects in cubic GaN are reported. Our calculations contrast with those of other authors in that the host crystal is represented by molecular clusters rather than periodic supercells, and that they are obtained using an all-electron methodology rather than the single effectiveparticle approach of density-functional theory. Our results confirm some predictions of other authors but conflict with others.

scholarly journals Оптическое поглощение гибридных молекулярных кластеров С-=SUB=-32-=/SUB=-Н-=SUB=-24-=/SUB=-, С-=SUB=-32-=/SUB=-Н-=SUB=-36-=/SUB=- на основе фрагментов даймондена и графена

2021 ◽  
Vol 47 (4) ◽  
pp. 19
Author(s):  
М.С. Чекулаев ◽  
С.Г. Ястребов
Keyword(s):  
Density Functional Theory ◽  
Interstellar Medium ◽  
Density Functional ◽  
Extinction Spectrum ◽  
Molecular Clusters ◽  
Time Dependent ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Extinction Spectra ◽  
The Density Functional Theory

Using the density functional theory (DFT), the geometry optimised for molecular clusters C32H24 and C32H36, constructed with a hybrid of fragments of diamondene and graphene with the dangling bonds passivated with hydrogen. The time-dependent DFT allowed calculating molar extinction spectra of the clusters. The comparison of the calculated spectra with the results of astrophysical observations evidence on a possible contribution of the clusters to the extinction spectrum of light by the carbon-based constituent of the interstellar medium.

Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

2014 ◽  
Vol 16 (22) ◽  
pp. 10883-10890 ◽  
Author(s):  
Jonas Elm ◽  
Patrick Norman ◽  
Merete Bilde ◽  
Kurt V. Mikkelsen
Keyword(s):  
Density Functional Theory ◽  
Light Scattering ◽  
Density Functional ◽  
Computational Study ◽  
Molecular Clusters ◽  
Functional Theory ◽  
Rayleigh Light Scattering ◽  
Rayleigh Light

The Rayleigh light scattering properties of pre-nucleation molecular clusters are assessed using density functional theory.

Density functional theory and molecular clusters

1995 ◽  
Vol 16 (11) ◽  
pp. 1315-1325 ◽  
Author(s):  
Pavel Hobza ◽  
Ji?� ?poner ◽  
Tom�? Reschel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Clusters ◽  
Functional Theory

scholarly journals Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes

2021 ◽  
Vol 9 ◽  
Author(s):  
María Pilar de Lara-Castells ◽  
Alexander O. Mitrushchenkov
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Wave Function ◽  
Quantum Confinement ◽  
Density Functional ◽  
Bound States ◽  
Molecular Clusters ◽  
Atomic And Molecular Clusters ◽  
Functional Theory ◽  
Orbital Free

We overview our recent developments on a computational approach addressing quantum confinement of light atomic and molecular clusters (made of atomic helium and molecular hydrogen) in carbon nanotubes. We outline a multi-scale first-principles approach, based on density functional theory (DFT)-based symmetry-adapted perturbation theory, allowing an accurate characterization of the dispersion-dominated particle–nanotube interaction. Next, we describe a wave-function-based method, allowing rigorous fully coupled quantum calculations of the pseudo-nuclear bound states. The approach is illustrated by showing the transition from molecular aggregation to quasi-one-dimensional condensed matter systems of molecular deuterium and hydrogen as well as atomic 4He, as case studies. Finally, we present a perspective on future-oriented mixed approaches combining, e.g., orbital-free helium density functional theory (He-DFT), machine-learning parameterizations, with wave-function-based descriptions.

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