Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH 4 B 3 H 8 ) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF)

Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

(2020) Peng Gao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ammonium Aminodiboranate: A Long-Sought Isomer of Diammoniate of Diborane and Ammonia Borane Dimer

(2016) Weidong Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2016) Sung Jin Pai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Sung-Yup Kim et al.   LANGMUIR

Boron–nitrogen–hydrogen (BNH) compounds: recent developments in hydrogen storage, applications in hydrogenation and catalysis, and new syntheses

(2012) Zhenguo Huang et al.   Energy & Environmental Science

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

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

(2012) Hasan Metin Aktulga et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Control of hydrogen release and uptake in amine borane molecular complexes: thermodynamics of ammonia borane, ammonium borohydride, and the diammoniate of diborane

(2011) Tom Autrey et al.   FARADAY DISCUSSIONS

Ammonium Octahydrotriborate (NH4B3H8): New Synthesis, Structure, and Hydrolytic Hydrogen Release

(2011) Zhenguo Huang et al.   INORGANIC CHEMISTRY

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

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

Experimental and Computational Study of the Formation Mechanism of the Diammoniate of Diborane: The Role of Dihydrogen Bonds

(2011) Xuenian Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ammonia-Borane and Related Compounds as Dihydrogen Sources

(2010) Anne Staubitz et al.   CHEMICAL REVIEWS

A Simple and Efficient Way to Synthesize Unsolvated Sodium Octahydrotriborate

(2010) Zhenguo Huang et al.   INORGANIC CHEMISTRY

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

Oligomerization and Autocatalysis of NH2BH2with Ammonia−Borane

(2009) Paul M. Zimmerman et al.   INORGANIC CHEMISTRY

Thermochemistry for the Dehydrogenation of Methyl-Substituted Ammonia Borane Compounds

(2009) Daniel J. Grant et al.   JOURNAL OF PHYSICAL CHEMISTRY A