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A. C. T. van Duin
Researcher at Pennsylvania State University
Publications - 46
Citations - 1742
A. C. T. van Duin is an academic researcher from Pennsylvania State University. The author has contributed to research in topics: ReaxFF & Molecular dynamics. The author has an hindex of 24, co-authored 46 publications receiving 1504 citations. Previous affiliations of A. C. T. van Duin include California Institute of Technology.
Papers
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Journal ArticleDOI
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
William A. Goddard,Boris V. Merinov,A. C. T. van Duin,Timo Jacob,Mario Blanco,Valeria Molinero,Seung Soon Jang,Yun Hee Jang +7 more
TL;DR: In this article, a predictive model that can be used to estimate the changes in performance upon changes in the design of a fuel cell was developed, which can be applied to monitor performance of working fuel cells.
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Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine
Maksudbek Yusupov,Erik C. Neyts,Peter Simon,Golibjon Berdiyorov,Ramses Snoeckx,A. C. T. van Duin,Annemie Bogaerts +6 more
TL;DR: In this article, the interaction of reactive oxygen species (i.e., O, OH, HO2 and H2O2) with water was investigated as a simple model system for the liquid layer surrounding biomolecules.
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Reactive Molecular Dynamics study on the first steps of DNA-damage by free hydroxyl radicals
TL;DR: It is illustrated that the randomly distributed clusters of diatomic OH radicals that are primary products of megavoltage ionizing radiation in water-based systems are the main source of hydrogen abstraction as well as formation of carbonyl and hydroxyl groups in the sugar moiety that create holes in the Sugar rings.
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Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls
Maksudbek Yusupov,Erik C. Neyts,Umedjon Khalilov,Ramses Snoeckx,A. C. T. van Duin,Annemie Bogaerts +5 more
TL;DR: In this paper, the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) was investigated by means of reactive molecular dynamics simulations.
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Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations
TL;DR: Yeon et al. as mentioned in this paper used classical molecular dynamics with a Reactive Force Field (ReaxFF), and compared with density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations.