A Comparative Theoretical Study of Proton-Coupled Hole Transfer for H2O and Small Organic Molecules (CH3OH, HCOOH, H2CO) on the Anatase TiO2(101) Surface

2014 ◽  
Vol 118 (37) ◽  
pp. 21457-21462 ◽  
Author(s):  
Yongfei Ji ◽  
Bing Wang ◽  
Yi Luo
Keyword(s):  
Organic Molecules ◽  
Theoretical Study ◽  
Anatase Tio2 ◽  
Hole Transfer ◽  
Small Organic Molecules

Reactions between small organic molecules and Ag+ in the gas-phase. A theoretical study

2001 ◽  
Vol 338 (1) ◽  
pp. 74-82 ◽  
Author(s):  
L. Boutreau ◽  
E. Leon ◽  
A. Luna ◽  
P. Toulhoat ◽  
J. Tortajada
Keyword(s):  
Gas Phase ◽  
Organic Molecules ◽  
Theoretical Study ◽  
Small Organic Molecules

Theoretical study of interactions of dickite and kaolinite with small organic molecules

2002 ◽  
Vol 581 (1-3) ◽  
pp. 37-49 ◽  
Author(s):  
Andrea Michalková ◽  
Daniel Tunega ◽  
Ladislav Turi Nagy
Keyword(s):  
Organic Molecules ◽  
Theoretical Study ◽  
Small Organic Molecules

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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