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TAMkin : a versatile package for vibrational analysis and chemical kinetics
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- Conference Paper
- C1
- open access
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene
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How does alkene epoxidation with TBHP occur in MIL-47?
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- Conference Paper
- C3
- open access
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian
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- Conference Paper
- C3
- open access
Crystalline Fe under TPa pressures: simple or complex?
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Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites
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Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition
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- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
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- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics