Search

Categories

Earth, Space, and Environmental Chemistry

(1)

Materials Science

(1)

Organic Chemistry

(1)

Physical Chemistry

(3)

Polymer Science

(1)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Last 3 years

(5)

Last 12 months

(2)

Keywords

Reactive Molecular Dynamics

Authors

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

221

Downloads

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

2,273

Downloads

5

Citations

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

340

Downloads

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

381

Downloads

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

337

Downloads