Search

Categories

Earth, Space, and Environmental Chemistry

(1)

Physical Chemistry

(1)

Polymer Science

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(3)

Last 3 years

(1)

Keywords

Authors

Adri C.T. van Duin

4 results in Authors: Adri C.T. van Duin

Earth, Space, and Environmental Chemistry

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota, Adri C.T. van Duin

Version 1 posted 22 October 2020

627

Downloads

Theoretical and Computational Chemistry

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen

Version 2 posted 31 July 2019

1,498

Downloads

Theoretical and Computational Chemistry

An Initial Design-enhanced Deep Learning-based Optimization Framework to Parameterize Multicomponent ReaxFF Force Fields

Mert Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C.T. van Duin

Version 2 posted 22 June 2020

967

Downloads

2

Citations

Polymer Science

Perfect and Defective 13C-Furan-Derived Nanothreads from Modest-Pressure Synthesis Analyzed by 13C NMR

Bryan Matsuura, Steven Huss, zhaoxi zheng, Shichen Yuan, Tao Wang, Bo Chen, John V. Badding, Dirk Trauner, Elizabeth Elacqua, Adri C.T. van Duin, Vincent Crespi, Klaus Schmidt-Rohr

Version 2 posted 08 April 2021

467

Downloads