List of works - Cai-Chao Ye

A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface

scientific article

Ab initio thermodynamic optimization of Ni-rich Ni–Co–Mn oxide cathode coatings

Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on Al(111) Surface by Periodic DFT Calculations

Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations.

scientific article published on 24 February 2013

Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation

C3 N-A 2D Crystalline, Hole-Free, Tunable-Narrow-Bandgap Semiconductor with Ferromagnetic Properties

scientific article published on 27 February 2017

Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

scientific article published on 11 February 2020

Crystal Morphology of 3,4‐Bis(3‐nitrofurazan‐4‐yl)furoxan in Methanol and Acetic Acid/Water Solutions by Spiral Growth Mechanism

article published in 2020

Density functional theory studies of methanol adsorption and decomposition mechanism on Al13 clusters

Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al13 clusters

Enhancing the magnetic relaxivity of MRI contrast agents via the localized superacid microenvironment of graphene quantum dots

scientific article published on 17 April 2020

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX orcis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water

Polarizing Graphene Quantum Dots toward Long-Acting Intracellular Reactive Oxygen Species Evaluation and Tumor Detection

scientific article published on 25 February 2020

Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

article

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material

scientific article published on 18 March 2015

Quantum size effect of poly(o-phenylenediamine) quantum dots: From controllable fabrication to tunable photoluminescence properties

Rationalizing the interphase stability of Li|doped-Li7La3Zr2O12via automated reaction screening and machine learning

scholarly article by Bo Liu et al published 2019 in Journal of Materials Chemistry A

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

Strain Energy Calculations of Caged Silanes

Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Theoretical Study on Thermodynamic Properties and Stabilities ofn-Silanes

Theoretical calculation based synthesis of a poly(p-phenylenediamine)–Fe3O4 composite: a magnetically recyclable photocatalyst with high selectivity for acid dyes

scholarly article in RSC Advances, vol. 4 no. 97, 2014

List of works by Cai-Chao Ye