scholarly journals Interactions of selected organic molecules with a blue phosphorene monolayer: self-assembly, solvent effect, enhanced binding and fixation through coadsorbed gold clusters

2020 ◽  
Vol 22 (45) ◽  
pp. 26552-26561
Author(s):  
T. Gorkan ◽  
Y. Kadioglu ◽  
E. Aktürk ◽  
S. Ciraci
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Self Assembly ◽  
Density Functional ◽  
Organic Molecules ◽  
Gold Cluster ◽  
Gold Clusters ◽  
Nucleic Acid Bases ◽  
Functional Theory ◽  
Blue Phosphorene

In this paper, we investigate the interaction of aminoacids and nucleic acid bases with pristine/bare and gold cluster covered blue phospherene monolayers using ab initio density functional theory.

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

2020 ◽  
Vol 124 (50) ◽  
pp. 10482-10494
Author(s):  
Kimihiko Hirao ◽  
Takahito Nakajima ◽  
Bun Chan ◽  
Jong-Won Song ◽  
Han-Seok Bae
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Long Range ◽  
Density Functional ◽  
Core Level ◽  
Nucleic Acid Bases ◽  
Excitation Energies ◽  
Functional Theory ◽  
Orbital Energies

Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory

1996 ◽  
Vol 204 (2-3) ◽  
pp. 301-311 ◽  
Author(s):  
Gregorz Bakalarski ◽  
Pawel Grochowski ◽  
Józef S. Kwiatkowski ◽  
Bogdan Lesyng ◽  
Jerzy Leszczyński
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Density Functional ◽  
Nucleic Acid Bases ◽  
Functional Theory ◽  
Electrostatic Properties

Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study

2021 ◽  
Vol 27 (5) ◽  
Author(s):  
C. A. Corona-García ◽  
A. C. Martínez-Olguín ◽  
Francisco Sánchez-Ochoa ◽  
Gregorio H. Cocoletzi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Single Vacancy ◽  
Functional Theory ◽  
Blue Phosphorene

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

2007 ◽  
Vol 5 (5) ◽  
pp. 741-758 ◽  
Author(s):  
Stefan Grimme ◽  
Jens Antony ◽  
Tobias Schwabe ◽  
Christian Mück-Lichtenfeld
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Supramolecular Structures ◽  
Functional Theory
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