Chemical modification of diamond surface by a donor–acceptor organic chromophore (P1): Optimization of surface chemistry and electronic properties of diamond

2018 ◽  
Vol 12 ◽  
pp. 153-162 ◽  
Author(s):  
Jan Bartoň ◽  
Hana Krýsová ◽  
Pavel Janda ◽  
Hana Tarábková ◽  
Petr Ashcheulov ◽  
...  
Keyword(s):  
Chemical Modification ◽  
Surface Chemistry ◽  
Electronic Properties ◽  
Diamond Surface ◽  
Donor Acceptor ◽  
Organic Chromophore

scholarly journals Efficiency and stability of spectral sensitization of boron-doped-diamond electrodes through covalent anchoring of a donor–acceptor organic chromophore (P1)

2016 ◽  
Vol 18 (24) ◽  
pp. 16444-16450 ◽  
Author(s):  
Hana Krysova ◽  
Jan Barton ◽  
Vaclav Petrak ◽  
Radek Jurok ◽  
Martin Kuchar ◽  
...  
Keyword(s):  
Chemical Modification ◽  
Acceptor Molecule ◽  
Spectral Sensitization ◽  
Diamond Electrodes ◽  
Boron Doped Diamond ◽  
Diamond Surfaces ◽  
Boron Doped ◽  
Donor Acceptor ◽  
Organic Chromophore

A novel procedure is developed for chemical modification of H-terminated B-doped diamond surfaces with a donor–π-bridge–acceptor molecule (P1).

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

2019 ◽  
Author(s):  
Qi Yuan ◽  
Alejandro Santana-Bonilla ◽  
Martijn Zwijnenburg ◽  
Kim Jelfs
Keyword(s):  
Neural Network ◽  
Electronic Properties ◽  
Transfer Learning ◽  
Recurrent Neural Network ◽  
Chemical Space ◽  
Generative Models ◽  
Molecular Features ◽  
Donor Acceptor ◽  
Homo Lumo ◽  
Training Sets

<p>The chemical space for novel electronic donor-acceptor oligomers with targeted properties was explored using deep generative models and transfer learning. A General Recurrent Neural Network model was trained from the ChEMBL database to generate chemically valid SMILES strings. The parameters of the General Recurrent Neural Network were fine-tuned via transfer learning using the electronic donor-acceptor database from the Computational Material Repository to generate novel donor-acceptor oligomers. Six different transfer learning models were developed with different subsets of the donor-acceptor database as training sets. We concluded that electronic properties such as HOMO-LUMO gaps and dipole moments of the training sets can be learned using the SMILES representation with deep generative models, and that the chemical space of the training sets can be efficiently explored. This approach identified approximately 1700 new molecules that have promising electronic properties (HOMO-LUMO gap <2 eV and dipole moment <2 Debye), 6-times more than in the original database. Amongst the molecular transformations, the deep generative model has learned how to produce novel molecules by trading off between selected atomic substitutions (such as halogenation or methylation) and molecular features such as the spatial extension of the oligomer. The method can be extended as a plausible source of new chemical combinations to effectively explore the chemical space for targeted properties.</p>

Electronic properties of an electron donor-acceptor polymer blend

1988 ◽  
Vol 21 (6) ◽  
pp. 1888-1890 ◽  
Author(s):  
Toshiyuki Uryu ◽  
Haruki Ohkawa ◽  
Takashi Furuichi ◽  
Ryuichi Oshima
Keyword(s):  
Electronic Properties ◽  
Polymer Blend ◽  
Electron Donor ◽  
Donor Acceptor

Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties

2018 ◽  
Vol 5 (11) ◽  
pp. 1748-1755 ◽  
Author(s):  
Angela Benito-Hernández ◽  
Mardia T. El-Sayed ◽  
Juan T. López Navarrete ◽  
M. Carmen Ruiz Delgado ◽  
Berta Gómez-Lor
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Acceptor Molecule ◽  
Promising Candidate ◽  
Donor Acceptor

A promising candidate for ambipolar charge transport: a disk-like platform, diazatruxenone, as a novel, compact and planar donor–acceptor molecule.

scholarly journals The Effect of Two-Stage Acid Treatment on Surface Behavior and Improvement of Bioactivity of Nitinol Alloy

2020 ◽  
Vol 11 (3) ◽  
pp. 10690-10702
Keyword(s):  
Surface Roughness ◽  
Chemical Modification ◽  
Surface Chemistry ◽  
Healing Process ◽  
In Vitro Study ◽  
Surface Chemical ◽  
Two Stage ◽  
Nitinol Alloy ◽  
Surface Chemical Modification

Surface properties, including morphology, submicron morphology, and surface chemistry, are essential factors that affect the quality and manner of biological responses at the site of tissue contact with the implant, affecting the bone healing process. In this in vitro study, morphology and biocompatibility of nitinol (NiTi) memory alloy surfaces mechanically polished and modified with a chemical solution consisting of three types of acid (HCl-HF-H3PO4) and then chemical operations in solution (HNO3 and HCl) with a Volumetric scale of 1:1 and examined at ambient temperature. 75 samples were used for surface chemical modification, biological evaluations, and surface roughness, and also 9 samples as control. Scanning electron microscopy (SEM), atomic force microscopy (AFM), and nitinol alloy (NiTi) surface roughness measurements were performed to analyze the surfaces. Besides, MG-63 cells were cultured on different nitinol alloy levels to evaluate adhesion and cell growth and proliferation. Data were analyzed using t-test and one-way analysis of variance. The results show that the chemical surface modification operation with two-stage acid solution had a higher roughness compared to the unmodified surfaces and the surface chemical modification operation with the acidic solution with an only solution consisting of (HCl-HF-H3PO4). Cell culture evaluations also showed that the two-stage modified nitinol levels showed significant cell adhesion and significant growth and proliferation compared to the tertiary acid-modified and unmodified levels. The surface chemical modification method for nitinol alloy can change the surface chemistry and change the surface morphology and create sub-micron scale roughness. This can increase the connectivity of the implant tissue and reduce the toxic effect of nickel.

Surface Chemistry and Chemical Modification

1990 ◽  
pp. 616-672 ◽  
Author(s):  
C. Jeffrey Brinker ◽  
George W. Scherer
Keyword(s):  
Chemical Modification ◽  
Surface Chemistry

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

2020 ◽  
pp. 1-17
Author(s):  
Mohsen Doust Mohammadi ◽  
Idris H. Salih ◽  
Hewa Y. Abdullah
Keyword(s):  
Electronic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Single Point ◽  
Basis Set ◽  
Total Density ◽  
Electron Configuration ◽  
Doped Fullerenes ◽  
Donor Acceptor

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C[Formula: see text]), as well as C[Formula: see text]X ([Formula: see text], Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier.

scholarly journals Cover Feature: Synthesis, Photophysical and Electronic Properties of New Red‐to‐NIR Emitting Donor–Acceptor Pyrene Derivatives (Chem. Eur. J. 2/2020)

2019 ◽  
Vol 26 (2) ◽  
pp. 346-346
Author(s):  
Julia Merz ◽  
Maximilian Dietz ◽  
Yvonne Vonhausen ◽  
Frederik Wöber ◽  
Alexandra Friedrich ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Pyrene Derivatives ◽  
Donor Acceptor

Chemical modification of diamond surface with linoleic acid by using benzoyl peroxide

2011 ◽  
Vol 20 (4) ◽  
pp. 584-587 ◽  
Author(s):  
Toshiki Tsubota ◽  
Shota Mihara ◽  
Naoya Murakami ◽  
Teruhisa Ohno
Keyword(s):  
Linoleic Acid ◽  
Chemical Modification ◽  
Benzoyl Peroxide ◽  
Diamond Surface
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