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Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part I: Fingerprint spectra
Carbonaceous materials, especially tetrahedral amorphous carbon (ta-C), can form complex
functionalized surface structures and are thus promising candidates for applications in …
functionalized surface structures and are thus promising candidates for applications in …
Computational surface chemistry of tetrahedral amorphous carbon by combining machine learning and density functional theory
Tetrahedral amorphous carbon (ta-C) is widely used for coatings because of its superior
mechanical properties and has been suggested as an electrode material for detecting …
mechanical properties and has been suggested as an electrode material for detecting …
Histamine sensing by boron and silicon doped C60 fullerenes: A first principles investigation
The present study reports adsorption mechanism of histamine on the surfaces of pure, B-or
Si-doped fullerenes. The adsorption of histamine on pure and doped fullerenes has been …
Si-doped fullerenes. The adsorption of histamine on pure and doped fullerenes has been …
Nanostructured geometries strongly affect fouling of carbon electrodes
Electrode fouling is a major factor that compromises the performance of biosensors in in vivo
usage. It can be roughly classified into (i) electrochemical fouling, caused by the analyte and …
usage. It can be roughly classified into (i) electrochemical fouling, caused by the analyte and …
A DFT investigation for the Dopamine adsorption on the pristine and defected blue arsenic-phosphorus monolayers
In this study, the adsorption mechanism of the Dopamine (DA) molecule on the pristine and
vacancy-defected b-AsP monolayers was investigated using DFT methods in order to reveal …
vacancy-defected b-AsP monolayers was investigated using DFT methods in order to reveal …
In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes
The present communication deals with the adsorption of tyramine neurotransmitter over the
surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory …
surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory …
What determines the electrochemical properties of nitrogenated amorphous carbon thin films?
Linking structural and compositional features with the observed electrochemical
performance is often ambiguous and sensitive to known and unknown impurities. Here an …
performance is often ambiguous and sensitive to known and unknown impurities. Here an …
X-ray spectroscopy fingerprints of pristine and functionalized graphene
In this work, we demonstrate how to identify and characterize the atomic structure of pristine
and functionalized graphene materials from a combination of computational simulation of X …
and functionalized graphene materials from a combination of computational simulation of X …
SU-8 based pyrolytic carbon for the electrochemical detection of dopamine
Here we investigated the electrochemical properties and dopamine (DA) detection capability
of SU-8 photoresist based pyrolytic carbon (PyC) as well as its biocompatibility with neural …
of SU-8 photoresist based pyrolytic carbon (PyC) as well as its biocompatibility with neural …
Redox potentials from ab initio molecular dynamics and explicit entropy calculations: Application to transition metals in aqueous solution
We present a complete methodology to consistently estimate redox potentials strictly from
first-principles, without any experimental input. The methodology is based on (i) ab initio …
first-principles, without any experimental input. The methodology is based on (i) ab initio …