Josh Dunn
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View article: On the estimation of center of mass in periodic systems
On the estimation of center of mass in periodic systems Open
Calculation of the center of mass of a group of particles in a periodically repeating cell is an important aspect of chemical and physical simulations. One popular approach calculates the center of mass via the projection of the individual…
View article: On the Estimation of Centre of Mass in Periodic Systems
On the Estimation of Centre of Mass in Periodic Systems Open
Calculation of the centre of mass of a group of particles in a periodically-repeating cell is an important aspect of chemical and physical simulation. One popular approach calculates the centre of mass via the projection of the individual …
View article: Glassware Heroes: using a virtual reality game to teach glassware assembly reduces mistakes made by laboratory novices
Glassware Heroes: using a virtual reality game to teach glassware assembly reduces mistakes made by laboratory novices Open
The first few weeks in a university level chemistry laboratory can be daunting and off-putting. Student safety is paramount, but, despite the best efforts of technicians and demonstrators, they cannot be everywhere. Here we describe the de…
View article: Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite
Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite Open
The diffusion in ZSM-5 zeolite of methanol and of two series of promoters of the methanol to dimethyl ether reaction (linear methyl esters, benzaldehyde, 4-n-alkyl benzaldehydes) has been studied using classical molecular dynamics in the N…
View article: Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite
Diffusion Mechanisms and Preferential Dynamics of Promoter Molecules in ZSM-5 Zeolite Open
The diffusion in ZSM-5 zeolite of methanol and of two series of promoters of the methanol to dimethyl ether reaction (linear methyl esters, benzaldehyde, 4-n-alkyl benzaldehydes) has been studied using classical molecular dynamics in the N…
View article: kinisi: Bayesian analysis of mass transport frommolecular dynamics simulations
kinisi: Bayesian analysis of mass transport frommolecular dynamics simulations Open
kinisi is a Python package for estimating transport coefficients-e.g., self-diffusion coefficients, * -and their corresponding uncertainties from molecular dynamics simulation data.It includes an implementation of the approximate Bayesian …
View article: Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite
Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite Open
Molecular 3-point turns are seen in molecular dynamics simulations of methanol and promoters of the CH 3 OH to CH 3 OCH 3 reaction. The more catalytically active aromatic aldehydes limit methanol diffusion less than other promoters.
View article: Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5
Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5 Open
Multilevel ab initio calculations reveal the role of promoters in the dehydration of methanol in H-ZSM-5.
View article: Interactive molecular dynamics in virtual reality for modelling materials and catalysts
Interactive molecular dynamics in virtual reality for modelling materials and catalysts Open