Adri C. van Duin

Pennsylvania State University, State College, PA, United States 
Mechanical Engineering
"Adri van Duin"


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William A. Goddard post-doc (Chemistry Tree)


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Mert Yigit Sengul grad student Penn State (Chemistry Tree)
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Fantauzzi D, Krick Calderón S, Mueller JE, et al. (2017) Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures. Angewandte Chemie (International Ed. in English)
Ashraf C, van Duin AC. (2017) Extension of the ReaxFF Combustion Force Field Towards Syngas Combustion and Initial Oxidation Kinetics. The Journal of Physical Chemistry. A
Pathak AD, Nedea S, van Duin AC, et al. (2016) Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage. Physical Chemistry Chemical Physics : Pccp. 18: 15838-47
Ostadhossein A, Kim SY, Cubuk ED, et al. (2016) Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Li-ion Batteries: ReaxFF Reactive Force Field Modeling. The Journal of Physical Chemistry. A
Kim SY, Ostadhossein A, van Duin AC, et al. (2016) Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation. Physical Chemistry Chemical Physics : Pccp
Fantauzzi D, Mueller JE, Sabo L, et al. (2015) Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Merinov BV, Mueller JE, van Duin AC, et al. (2014) ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. The Journal of Physical Chemistry Letters. 5: 4039-43
Fantauzzi D, Bandlow J, Sabo L, et al. (2014) Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. Physical Chemistry Chemical Physics : Pccp. 16: 23118-33
Sen FG, Alpas AT, van Duin AC, et al. (2014) Oxidation-assisted ductility of aluminium nanowires. Nature Communications. 5: 3959
Zou C, Raman S, van Duin AC. (2014) Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils. The Journal of Physical Chemistry. B. 118: 6302-15
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