Interfacial water at the trialanine hydrophilic surface: a DFT electronic structure and bottom-up investigation

2015 ◽  
Vol 17 (26) ◽  
pp. 17101-17111 ◽  
Author(s):  
Giuseppe Lanza ◽  
Maria Assunta Chiacchio
Keyword(s):  
Electronic Structure ◽  
Interfacial Water ◽  
Hydrophilic Surface ◽  
Bottom Up ◽  
Hydrogen Bonded

A model describing a network of hydrogen bonded water-trialanine has been developed to estimate hydration effects on various conformers of the peptide.

Vibrational Response of Hydrogen-Bonded Interfacial Water is Dominated by Intramolecular Coupling

2008 ◽  
Vol 100 (17) ◽  
Author(s):  
Maria Sovago ◽  
R. Kramer Campen ◽  
George W. H. Wurpel ◽  
Michiel Müller ◽  
Huib J. Bakker ◽  
...  
Keyword(s):  
Interfacial Water ◽  
Vibrational Response ◽  
Hydrogen Bonded

scholarly journals Electronic structure of a subnanometer wide bottom-up fabricated graphene nanoribbon: End states, band gap, and dispersion

2012 ◽  
Vol 86 (8) ◽  
Author(s):  
C. Bronner ◽  
F. Leyssner ◽  
S. Stremlau ◽  
M. Utecht ◽  
P. Saalfrank ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Graphene Nanoribbon ◽  
Bottom Up

Mechanisms of photoreactivity in hydrogen-bonded adenine–H2O complexes

2019 ◽  
Vol 21 (26) ◽  
pp. 14238-14249 ◽  
Author(s):  
Xiuxiu Wu ◽  
Johannes Ehrmaier ◽  
Andrzej L. Sobolewski ◽  
Tolga N. V. Karsili ◽  
Wolfgang Domcke
Keyword(s):  
Wave Function ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Water Molecules ◽  
Photoinduced Reactions ◽  
Structure Calculations ◽  
Hydrogen Bonded

The mechanisms of photoinduced reactions of adenine with water molecules in hydrogen-bonded adenine–water complexes were investigated with ab initio wave-function-based electronic-structure calculations.

The electronic structure of the C2H4O···2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study

2008 ◽  
Vol 14 (10) ◽  
pp. 949-955 ◽  
Author(s):  
Boaz G. de Oliveira ◽  
Regiane C. M. U. Araújo ◽  
Francisco F. Chagas ◽  
Antônio B. Carvalho ◽  
Mozart N. Ramos
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Hydrogen Bonded

scholarly journals Concentration Dependence of Dopant Electronic Structure in Bottom-up Graphene Nanoribbons

Nano Letters ◽  
2018 ◽  
Vol 18 (6) ◽  
pp. 3550-3556 ◽  
Author(s):  
Zahra Pedramrazi ◽  
Chen Chen ◽  
Fangzhou Zhao ◽  
Ting Cao ◽  
Giang D. Nguyen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Concentration Dependence ◽  
Graphene Nanoribbons ◽  
Bottom Up

scholarly journals From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

2016 ◽  
Vol 113 ◽  
pp. 311-319 ◽  
Author(s):  
Liang-Feng Huang ◽  
Blazej Grabowski ◽  
Jian Zhang ◽  
Min-Jie Lai ◽  
C. Cem Tasan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Phase Diagrams ◽  
Metal Alloys ◽  
Bottom Up ◽  
Transition Metal Alloys ◽  
The Stability
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