DFT Virtual Screening Identifies Rhodium-Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation Posted on August 30, 2016December 10, 2024 by Anonymous
A Homolytic Oxy-Functionalization Mechanism: Intermolecular Hydrocarbyl Migration from M-R to Vanadate Oxo Posted on August 30, 2016December 10, 2024 by Anonymous
Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide Posted on August 30, 2016December 10, 2024 by Anonymous
Initial decomposition reaction of di-tetrazinetetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material Posted on August 30, 2016December 10, 2024 by Anonymous
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5–bistetrazole-1,1–diolate Crystals from Quantum Mechanics Posted on August 30, 2016December 10, 2024 by Anonymous
Covalent O-H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles Posted on August 30, 2016December 10, 2024 by Anonymous
Density Functional Theory Study of Mixed Aldol Condensation Catalyzed by Acidic Zeolites HZSM-5 and HY Posted on August 30, 2016December 10, 2024 by Anonymous
Molecular Dynamics Simulation Study of Sodium Dodecyl Sulfate Micelle: Water Penetration and Sodium Dodecyl Sulfate Dissociation Posted on August 30, 2016December 10, 2024 by Anonymous
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo -[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations Posted on August 30, 2016December 10, 2024 by Anonymous
Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst Posted on August 30, 2016December 10, 2024 by Anonymous
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 Posted on August 30, 2016December 10, 2024 by Anonymous