Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory, and machine learning. Part I: Fingerprint spectra

A Aarva, VL Deringer, S Sainio, T Laurila… - Chemistry of …, 2019 - ACS Publications
Carbonaceous materials, especially tetrahedral amorphous carbon (ta-C), can form complex
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

VL Deringer, MA Caro, R Jana, A Aarva… - Chemistry of …, 2018 - ACS Publications
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 …

Histamine sensing by boron and silicon doped C60 fullerenes: A first principles investigation

T Yadav, E Shakerzadeh, AK Vishwkarma… - Diamond and Related …, 2023 - Elsevier
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 …

Nanostructured geometries strongly affect fouling of carbon electrodes

A Kousar, E Peltola, T Laurila - ACS omega, 2021 - ACS Publications
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 …

A DFT investigation for the Dopamine adsorption on the pristine and defected blue arsenic-phosphorus monolayers

P Kaya, O Tercan, Ç Kaderoğlu, E Aktürk, H Arkın - Surfaces and Interfaces, 2024 - Elsevier
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 …

In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes

S Pattanaik, AK Vishwkarma, T Yadav… - Scientific Reports, 2023 - nature.com
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 …

What determines the electrochemical properties of nitrogenated amorphous carbon thin films?

J Etula, N Wester, T Liljestrom, S Sainio… - Chemistry of …, 2021 - ACS Publications
Linking structural and compositional features with the observed electrochemical
performance is often ambiguous and sensitive to known and unknown impurities. Here an …

X-ray spectroscopy fingerprints of pristine and functionalized graphene

A Aarva, S Sainio, VL Deringer, MA Caro… - The Journal of …, 2021 - ACS Publications
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 …

SU-8 based pyrolytic carbon for the electrochemical detection of dopamine

E Peltola, JJ Heikkinen, K Sovanto, S Sainio… - Journal of Materials …, 2017 - pubs.rsc.org
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 …

Redox potentials from ab initio molecular dynamics and explicit entropy calculations: Application to transition metals in aqueous solution

MA Caro, O Lopez-Acevedo… - Journal of chemical theory …, 2017 - ACS Publications
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 …