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The Journal of Physical Chemistry. A|January 20, 2022
ReaxFF Force Field Development for Gas-Phase hBN Nanostructure SynthesisAditya Lele, Predrag Krstic, Adri C T van DuinThe Journal of Chemical Physics|February 8, 2023
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kineticsEfstratios M Kritikos, Aditya Lele, Adri C T van Duin, et al.The Journal of Physical Chemistry. B|March 9, 2018
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed PhaseWeiwei Zhang, Adri C T van DuinThe Journal of Physical Chemistry. A|January 26, 2011
Development and application of a ReaxFF reactive force field for hydrogen combustionSatyam Agrawalla, Adri C T van DuinThe Journal of Physical Chemistry. A|January 11, 2017
Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation KineticsChowdhury Ashraf, Adri C T van DuinThe Journal of Physical Chemistry. B|June 2, 2017
Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion DiffusionWeiwei Zhang, Adri C T van DuinThe Journal of Physical Chemistry. A|June 12, 2013
Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force fieldSung-Yup Kim, Adri C T van DuinJournal of the American Chemical Society|January 12, 2012
Dynamics of confined reactive water in smectite clay-zeolite compositesMichael C Pitman, Adri C T van DuinThe Journal of Physical Chemistry. A|September 28, 2011
Molecular-dynamics-based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force fieldSriram Goverapet Srinivasan, Adri C T van DuinThe Journal of Physical Chemistry Letters|September 7, 2018
Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field SimulationsWeiwei Zhang, Xing Chen, Adri C T van DuinPageof 26