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Reactive Molecular Dynamics

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5 results in Keywords: Reactive Molecular Dynamics

Theoretical and Computational Chemistry

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Matthew Kroonblawd, Anthony Yoshimura, Nir Goldman, Amitesh Maiti, James Lewicki, Andrew Saab

Version 1 posted 06 June 2022

214

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Physical Chemistry

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

Scott Kaiser, Zhi Yue, Yuxing Peng, Trung Nguyen, Sijia Chen, Da Teng, Gregory Voth

Version 1 posted 02 April 2024

257

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Materials Science

Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

Ivan Gallegos, Josh Kemppainen, Jacob Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher Wise, S. Gowtham, Gregory Odegard

Version 1 posted 22 May 2023

315

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Theoretical and Computational Chemistry

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version 3 posted 17 April 2023

2,235

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5

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Earth, Space, and Environmental Chemistry

Probing Atomic-Scale Processes at the Ferrihydrite-Water Interface With Reactive Molecular Dynamics

Ardalan Hayatifar, Simon Gravelle, Beatriz D. Moreno, Valerie A. Schoepfer, Matthew B.J. Lindsay

Version 2 posted 30 April 2024

329

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