Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups

2016 ◽  
Vol 12 (12) ◽  
pp. 6001-6019 ◽  
Author(s):  
Art D. Bochevarov ◽  
Mark A. Watson ◽  
Jeremy R. Greenwood ◽  
Dean M. Philipp
Keyword(s):  
Density Functional Theory ◽  
Functional Groups ◽  
Density Functional ◽  
Organic Molecules ◽  
Functional Theory ◽  
Pka Prediction

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.

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