In Situ Synthesis of MIL-100(Fe) in the Capillary Column for Capillary Electrochromatographic Separation of Small Organic Molecules

2013 ◽  
Vol 85 (23) ◽  
pp. 11369-11375 ◽  
Author(s):  
Yinyin Xu ◽  
Laifang Xu ◽  
Shengda Qi ◽  
Yalei Dong ◽  
Zia ur Rahman ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Capillary Column ◽  
In Situ Synthesis ◽  
Small Organic Molecules ◽  
Electrochromatographic Separation

In situ wide angle X-ray diffraction of vapor-deposited glasses of small organic molecules

2013 ◽  
Author(s):  
K. Fukasawa ◽  
T. Takahashi ◽  
T. Matsunami ◽  
H. Nakayama ◽  
K. Ishii
Keyword(s):  
Organic Molecules ◽  
Wide Angle ◽  
X Ray Diffraction ◽  
Small Organic Molecules ◽  
X Ray

scholarly journals In situ formation and photo patterning of emissive quantum dots in small organic molecules

Nanoscale ◽  
2015 ◽  
Vol 7 (25) ◽  
pp. 11163-11172 ◽  
Author(s):  
Ashu K. Bansal ◽  
Muhammad T. Sajjad ◽  
Francesco Antolini ◽  
Lenuta Stroea ◽  
Paulius Gečys ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Quantum Dots ◽  
Organic Semiconductor ◽  
Organic Molecules ◽  
Semiconductor Films ◽  
Small Organic Molecules ◽  
Laser Patterning ◽  
In Situ Formation

Laser patterning of luminescent metal selenide nanoparticles in organic semiconductor films is demonstrated by thermal decomposition of a precursor.

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>

Sign in / Sign up

Export Citation Format

Share Document