A reactive potential for hydrocarbons with intermolecular interactions

By S. Stuart, Alan B. Tutein, J. Harrison. 2000

4,156 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/7c90ee9d2714a24664910edae5d0148eed2a28d7

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Yuri Mishin
2. G. P. P. Pun
3. Rohit Batra
4. I. Suarez-Martinez
5. C. Tomas
6. Zhao Wang
7. Harold S. Park
8. Q. Pei

In Molecular Biology

1. Yuri Mishin
2. Zhao Wang
3. Rohit Batra
4. G. P. P. Pun
5. Q. Pei
6. Yong‐Wei Zhang
7. Rampi Ramprasad
8. Rui Huang

In Physical and Theoretical Chemistry

1. Zhao Wang
2. Yuri Mishin
3. Q. Pei
4. Yong‐Wei Zhang
5. I. Suarez-Martinez
6. Rohit Batra
7. N. Marks
8. G. P. P. Pun

Citations in the corpus

• Physically informed artificial neural networks for atomistic modeling of materials (2018, methodology): “Several functional forms of interatomic potentials have been developed over the years, including the embedded-atom method (EAM) [1–3], the modified EAM (MEAM) [4], the angular-dependent potentials [5], the charge-optimized many-body potentials [6], reactive bond-order potentials [7–9], and reactive ”
• Machine-Learning Interatomic Potentials for Materials Science (2021, background): “The charge-optimized many-body (COMB) potentials [51], reactive bond-order (REBO) potentials [10, 52, 53], and reactive force fields (ReaxFF) [54] are most appropriate for molecular systems with chemical reactions.”
• Graphdiyne: a two-dimensional thermoelectric material with high figure of merit (2015, background): “where the carbon-carbon interactions are described by the adaptive intermolecular reactive empirical bond order (AIREBO) potential [19] and the time step is set to 0.”
• The Effect of Atomic-Scale Roughness on the Adhesion of Nanoscale Asperities: A Combined Simulation and Experimental Investigation (2013, methodology): “The AIREBO potential is based on the second-generation REBO potential designed for carbonand hydrogen-containing materials [36].”