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

Adhesion of Organic Molecules on Silica Surfaces: A Density Functional Theory Study

2016 ◽  
Vol 121 (1) ◽  
pp. 392-401 ◽  
Author(s):  
Mathew E. McKenzie ◽  
Sushmit Goyal ◽  
Sung Hoon Lee ◽  
Hyun-Hang Park ◽  
Elizabeth Savoy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Silica Surfaces

ADSORPTION REACTION OF POLAR ORGANIC MOLECULES ON ${\rm Si}^+_n$ CLUSTER IONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2502-2507
Author(s):  
WAKANA NAKAGAWARA ◽  
HIRONORI TSUNOYAMA ◽  
ARI FURUYA ◽  
FUMINORI MISAIZU ◽  
KOICHI OHNO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Theoretical Calculations ◽  
Cluster Ions ◽  
Silicon Cluster ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relationship Of ◽  
The Relationship

We have examined chemical reactions of small silicon cluster ions [Formula: see text] for n = 7 - 16 with polar organic molecules M ( M = CH 3 CN , CD 3 OD , C 2 H 5 CN , and C 2 H 5 OH ). The intensities of the adsorption products [Formula: see text] for m = 1 and 2 were investigated as a function of n. We found for all polar molecules that the relative intensity of Si n M + to the unreacted [Formula: see text] is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. It was also commonly observed that the [Formula: see text] ion are more intense than neighboring n. We discussed the relationship of the reactivity with the geometrical structures and the stabilities of the bare [Formula: see text] ions and adsorbed [Formula: see text] ions, from theoretical calculations based on density functional theory.

scholarly journals Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

2013 ◽  
Vol 15 (12) ◽  
pp. 123028 ◽  
Author(s):  
Oliver T Hofmann ◽  
Viktor Atalla ◽  
Nikolaj Moll ◽  
Patrick Rinke ◽  
Matthias Scheffler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional

scholarly journals Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

2002 ◽  
Vol 117 (2) ◽  
pp. 581-592 ◽  
Author(s):  
Jochen Autschbach ◽  
Serguei Patchkovskii ◽  
Tom Ziegler ◽  
Stan J. A. van Gisbergen ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Time Dependent ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Optical Rotations ◽  
Dependent Density

Computational study on thermally activated delayed fluorescence of donor–linker–acceptor network molecules

RSC Advances ◽  
2016 ◽  
Vol 6 (43) ◽  
pp. 37203-37211 ◽  
Author(s):  
Talapunur Vikramaditya ◽  
Mukka Saisudhakar ◽  
Kanakamma Sumithra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Computational Study ◽  
Delayed Fluorescence ◽  
Structure Property ◽  
Functional Theory ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Structure Property Relationships

Using density functional theory we have investigated the structure–property relationships of organic molecules with a donor–linker–acceptor (DLA) framework, which can be used as precursors of OLED materials.

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