- Publication
- Aug 30, 2016
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5–bistetrazole-1,1–diolate Crystals from Quantum Mechanics
An, et al. Journal of Physical Chemistry C, 2014, 118, 27175- Publication
- Aug 30, 2016
Molecular Dynamics Simulation Study of Sodium Dodecyl Sulfate Micelle: Water Penetration and Sodium Dodecyl Sulfate Dissociation
Chun, et al. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015, 474, 36- Publication
- Aug 30, 2016
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo -[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations
Ye, et al. Journal of Physical Chemistry C, 2015, 119(5), 2290- Publication
- Aug 30, 2016
Influence of electron acceptors on the kinetics of metoprolol photocatalytic degradation in TiO2 suspension. A combined experimental and theoretical study
Armakovi’, et al. RSC Advances, 2016, 5, 54589- Publication
- Aug 30, 2016
Kosmotropism of Newly Synthesized 1-butyl-3-methylimidazolium Taurate Ionic Liquid: Experimental and Computational Study
Tot, et al. The Journal of Chemical Thermodynamics, 2016, 94, 85- Publication
- Aug 30, 2016
FT-IR, FT-Raman and NMR Characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and Investigation of its Reactive and Optoelectronic Properties by Molecular Dynamics Simulations and DFT Calculations
Menon, et al. Journal of Molecular Structure, 2016, 1127, 124- Publication
- Aug 30, 2016
Discovery of New Anode SEI Forming Additives Using an in silico Evolutionary Approach
Murdock, et al. ECS Transactions, 2015, 69(1), 67- Publication
- Aug 30, 2016
Atomic-scale Simulation for the Analysis, Optimization and Accelerated Development of Organic Optoelectronic Materials
Halls, et al. Journal of the Imaging Society of Japan, 2015, 54(6), 561- Publication
- Dec 10, 2015
Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model
Evansa, et al. Organic Electronics, 2016, 29, 50-56
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