scholarly journals Method for measurement of the density of thin films of small organic molecules

2007 ◽  
Vol 78 (3) ◽  
pp. 034104 ◽  
Author(s):  
Hai-Feng Xiang ◽  
Zong-Xiang Xu ◽  
V. A. L. Roy ◽  
Chi-Ming Che ◽  
P. T. Lai
Keyword(s):  
Thin Films ◽  
Organic Molecules ◽  
Small Organic Molecules

scholarly journals Tuning of catalytic properties for electrooxidation of small organic molecules on Pt-based thin films via controlled thermal treatment

2019 ◽  
Vol 371 ◽  
pp. 96-105 ◽  
Author(s):  
D.V. Tripković ◽  
K.Dj. Popović ◽  
V.M. Jovanović ◽  
J.A. Nogueira ◽  
H. Varela ◽  
...  
Keyword(s):  
Thin Films ◽  
Thermal Treatment ◽  
Organic Molecules ◽  
Catalytic Properties ◽  
Small Organic Molecules

scholarly journals Singlet and Triplet Exciton Harvesting in the Thin Films of Colloidal Quantum Dots Interfacing Phosphorescent Small Organic Molecules

2014 ◽  
Vol 118 (45) ◽  
pp. 25964-25969 ◽  
Author(s):  
Burak Guzelturk ◽  
Pedro Ludwig Hernandez Martinez ◽  
Dewei Zhao ◽  
Xiao Wei Sun ◽  
Hilmi Volkan Demir
Keyword(s):  
Thin Films ◽  
Quantum Dots ◽  
Organic Molecules ◽  
Triplet Exciton ◽  
Colloidal Quantum Dots ◽  
Small Organic Molecules

Multicolor emission from large-area porous thin films constructed of nanowires of small organic molecules

2008 ◽  
Vol 19 (50) ◽  
pp. 505703 ◽  
Author(s):  
Zhe-Chen Wang ◽  
Wen-Chang Xiao ◽  
Xun-Lei Ding ◽  
Yan-Ping Ma ◽  
Wei Xue ◽  
...  
Keyword(s):  
Thin Films ◽  
Organic Molecules ◽  
Large Area ◽  
Small Organic Molecules ◽  
Porous Thin Films

scholarly journals Application of visible-light photosensitization to form alkyl-radical-derived thin films on gold

2017 ◽  
Vol 8 ◽  
pp. 1863-1877 ◽  
Author(s):  
Rashanique D Quarels ◽  
Xianglin Zhai ◽  
Neepa Kuruppu ◽  
Jenny K Hedlund ◽  
Ashley A Ellsworth ◽  
...  
Keyword(s):  
Thin Films ◽  
Visible Light ◽  
Alkyl Radical ◽  
Organic Molecules ◽  
Film Structure ◽  
Small Organic Molecules ◽  
Alkyl Radicals ◽  
Mild Conditions ◽  
Radical Generation ◽  
First Time

Visible-light irradiation of phthalimide esters in the presence of the photosensitizer [Ru(bpy)3]2+ and the stoichiometric reducing agent benzyl nicotinamide results in the formation of alkyl radicals under mild conditions. This approach to radical generation has proven useful for the synthesis of small organic molecules. Herein, we demonstrate for the first time the visible-light photosensitized deposition of robust alkyl thin films on Au surfaces using phthalimide esters as the alkyl radical precursors. In particular, we combine visible-light photosensitization with particle lithography to produce nanostructured thin films, the thickness of which can be measured easily using AFM cursor profiles. Analysis with AFM demonstrated that the films are robust and resistant to mechanical force while contact angle goniometry suggests a multilayered and disordered film structure. Analysis with IRRAS, XPS, and TOF SIMS provides further insights.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

scholarly journals Interaction Mechanisms between Lithium Polysulfides/Sulfide and Small Organic Molecules

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4995-5000 ◽  
Author(s):  
Jiaxiang Zhang ◽  
Junwen Yang ◽  
Ziyue Liu ◽  
Bin Zheng
Keyword(s):  
Organic Molecules ◽  
Small Organic Molecules ◽  
Interaction Mechanisms
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