5 research outputs found
112 When Biochemical Failure Does Not Mean Cancer Recurrence in Men Treated by External Beam Radiotherapy and Adjuvant Hormones for Intermediate Risk Prostate Cancer
111 Robustness of the Phoenix Biochemical Failure Definition 10 Years After Completing Dose Escalated Radiotherapy in a Cohort of Intermediate Risk Prostate Cancer Patients
46 Effectiveness of Palliative Hemostatic Radiotherapy for Hemoptysis; A Prospective Single Arm Observational Study
Methanol oxidation to formaldehyde on VSiBEA zeolite: a combined DFT/vdW/transition path sampling and experimental study
Density functional calculations have been performed applying periodic boundary conditions to investigate the oxidation of methanol on vanadium-containing SiBEA zeolite (VSiBEA). Different types of reaction configurations have been set up in conformity with the experimental conditions. Thermodynamic property calculations for T > 0 K have been performed and compared with the available experimental results. Transition path sampling was employed to unravel the reaction mechanisms for oxidation of methanol on vanadium-containing SiBEA zeolites at three temperatures (300, 415, and 523 K). Dispersion interactions were accounted for by adding a damped dispersion term to the PBE energies. The study of different reaction pathways was combined with experimental data that enabled us to shed more light on the reaction mechanism