Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi
Keyword(s):  
Amino Acids ◽  
Graphene Oxide ◽  
Amino Acid ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2

2015 ◽  
Vol 17 (34) ◽  
pp. 22342-22360 ◽  
Author(s):  
Philomena Schlexer ◽  
Antonio Ruiz Puigdollers ◽  
Gianfranco Pacchioni
Keyword(s):  
Charge State ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
Doped Tio2 ◽  
Au Clusters ◽  
Niobium Doped

Defects (O vacancies) and dopants (nitrogen and niobium impurities) in titania and zirconia affect the properties of adsorbed Ag and Au clusters.

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study

2015 ◽  
Vol 13 (39) ◽  
pp. 9993-10006 ◽  
Author(s):  
Shah Md. Abdur Rauf ◽  
Per I. Arvidsson ◽  
Fernando Albericio ◽  
Thavendran Govender ◽  
Glenn E. M. Maguire ◽  
...  
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Energy Barrier ◽  
Aqueous Solubility ◽  
Conformational Energy ◽  
Dft Study ◽  
Amino Acid Derivatives

N-Methylation of amino acid derivatives (Ac-X-OMe, X = Gly, Val, Leu, Ile, Phe, Met, Cys, Ser, Asp and His) leads to an increase in aqueous solubility, lipophilicity and lowering of the cis/trans amide conformational energy barrier (EA).

π-Bonding-dominated energy gaps in graphene oxide

RSC Advances ◽  
2016 ◽  
Vol 6 (29) ◽  
pp. 24458-24463 ◽  
Author(s):  
Ngoc Thanh Thuy Tran ◽  
Shih-Yang Lin ◽  
Olga E. Glukhova ◽  
Ming-Fa Lin
Keyword(s):  
Graphene Oxide ◽  
Chemical Bonding ◽  
First Principle ◽  
First Principle Calculations ◽  
Energy Gaps ◽  
Oxygen Concentrations

The chemical bonding in graphene oxide with oxygen concentrations from 50% to 1% is investigated using first-principle calculations.

scholarly journals A DFT study of SenTenclusters

2022 ◽  
Author(s):  
Tamanna Sharma ◽  
Raman Sharma ◽  
Dilip Kanhere
Keyword(s):  
Dft Study ◽  
First Principle ◽  
First Principle Calculations ◽  
Small Clusters

First principle calculations have been performed to study the characteristic properties of SenTen (n=5-10) clusters. Present study reveals that the properties of these small clusters are consistent with the properties...

scholarly journals Structural characterization of α-amino acid complexes of molybdates: a spectroscopic and DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 9010-9018 ◽  
Author(s):  
Lorenzo Biancalana ◽  
Marco Bortoluzzi ◽  
Claudia Forte ◽  
Fabio Marchetti ◽  
Guido Pampaloni
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Aqueous Medium ◽  
Structural Characterization ◽  
Computational Study ◽  
Dft Study ◽  
Amino Acid Complexes

A joint spectroscopic and computational study has allowed us to determine the dinuclear structural core of the products of the reactions between molybdates and α-amino acids in aqueous medium.

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