Density functional theory of bound states of positrons in negative ions

1986 ◽  
Vol 84 (3) ◽  
pp. 1659-1663 ◽  
Author(s):  
Joseph G. Harrison
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bound States ◽  
Negative Ions ◽  
Functional Theory

scholarly journals Nitroimidazolic radiosensitizers investigated by electrospray ionization time-of-flight mass spectrometry and density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 45211-45221 ◽  
Author(s):  
S. Pandeti ◽  
L. Feketeová ◽  
T. J. Reddy ◽  
H. Abdoul-Carime ◽  
B. Farizon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electrospray Ionization ◽  
Density Functional ◽  
Time Of Flight ◽  
Negative Ions ◽  
Radical Anions ◽  
Functional Theory ◽  
Ionization Time ◽  
Flight Mass Spectrometry

Formation of positive and negative ions and radical anions of 5-nitroimidazolic radiosensitizers and their ability to form these ions.

Two-component density functional theory of positron binding to negative ions

1989 ◽  
Vol 160 (5-6) ◽  
pp. 526-530 ◽  
Author(s):  
D.G. Kanhere ◽  
Anjali Kshirsagar ◽  
Vasudha Bhamre
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Negative Ions ◽  
Functional Theory ◽  
Two Component

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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