A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)

2001 ◽  
Vol 105 (38) ◽  
pp. 9171-9182 ◽  
Author(s):  
Sanket K. Desai ◽  
Venkataraman Pallassana ◽  
Matthew Neurock
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Water Molecules ◽  
Theory Analysis ◽  
Functional Theory ◽  
Effect Of Water

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Supramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine

INEOS OPEN ◽  
2021 ◽  
Vol 4 ◽  
Author(s):  
Yu. A. Borisov ◽  
◽  
S. S. Kiselev ◽  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Metal Salts ◽  
Supramolecular Complexes ◽  
Water Molecules ◽  
Functional Theory ◽  
Guest Molecules ◽  
First Time ◽  
Formation Energies

The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

2016 ◽  
Vol 55 (10) ◽  
pp. 4941-4950 ◽  
Author(s):  
Kevin P. Browne ◽  
Katie A. Maerzke ◽  
Nicholas E. Travia ◽  
David E. Morris ◽  
Brian L. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory
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