Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials

Liquid organic and inorganic chemical hydrides for high-capacity hydrogen storage

(2015) Qi-Long Zhu et al.   Energy & Environmental Science

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material

(2014) Gang Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

(2013) Sung-Yup Kim et al.   LANGMUIR

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A future energy supply based on Liquid Organic Hydrogen Carriers (LOHC)

(2011) Daniel Teichmann et al.   Energy & Environmental Science

1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity

(2011) Wei Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Single-Component Liquid-Phase Hydrogen Storage Material

(2011) Wei Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Ammonia-Borane and Related Compounds as Dihydrogen Sources

(2010) Anne Staubitz et al.   CHEMICAL REVIEWS

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

(2010) Michael R. Weismiller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen Storage by Boron−Nitrogen Heterocycles: A Simple Route for Spent Fuel Regeneration

(2010) Patrick G. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical and Physical Solutions for Hydrogen Storage

(2009) Ulrich Eberle et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A