Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites.
about
Classical reactive molecular dynamics implementations: state of the art.CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.A potential with low point charges for pure siliceous zeolites.Efficient exploration of reaction paths via a freezing string method.Hybrid approach combining dissipative particle dynamics and finite-difference diffusion model: simulation of reactive polymer coupling and interfacial polymerization.Automated discovery of chemically reasonable elementary reaction steps.
P2860
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
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2011年學術文章
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2011年學術文章
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name
Selection and Validation of Ch ...... on Interactions with Zeolites.
@en
Selection and Validation of Ch ...... on Interactions with Zeolites.
@nl
type
label
Selection and Validation of Ch ...... on Interactions with Zeolites.
@en
Selection and Validation of Ch ...... on Interactions with Zeolites.
@nl
prefLabel
Selection and Validation of Ch ...... on Interactions with Zeolites.
@en
Selection and Validation of Ch ...... on Interactions with Zeolites.
@nl
P356
P1476
Selection and Validation of Ch ...... on Interactions with Zeolites.
@en
P2093
Martin Head-Gordon
Paul M Zimmerman
P304
P356
10.1021/CT2001655
P577
2011-05-20T00:00:00Z