De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. - Aiichiro Nakano; Rajiv K. Kalia; Ken-ichi Nomura; Ashish Sharma 001; Priya Vashishta; Fuyuki Shimojo; Adri C. T. van Duin; William A. Goddard III; Rupak Biswas; Deepak Srivastava; Lin H. Yang (Int. J. High Perform. Comput. Appl., 2008)

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques. - Hasan Metin Aktulga; Sagar Pandit; Adri C. T. van Duin; Ananth Grama (SIAM J. Sci. Comput., 2012)

Global optimization of parameters in the reactive force field ReaxFF for SiOH. - Henrik R. Larsson; Adri C. T. van Duin; Bernd Hartke (J. Comput. Chem., 2013)

First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface. - Takahiro Yamada; Donald K. Phelps; Adri C. T. van Duin (J. Comput. Chem., 2013)

Reduced yield stress for zirconium exposed to iodine: reactive force field simulation. - Matthew L. Rossi; Christopher D. Taylor; Adri C. T. van Duin (Adv. Model. Simul. Eng. Sci., 2014)

CLAIMED: A CLAssification-Incorporated Minimum Energy Design to Explore a Multivariate Response Surface With Feasibility Constraints. - Mert Y. Sengul; Yao Song; Linglin He; Adri C. T. van Duin; Ying Hung; Tirthankar Dasgupta (IEEE Trans Autom. Sci. Eng., 2022)