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Compression mechanisms of LTA and EMT zeolites
We request 4 days to collect high-resolution structural high-pressure data on two zeolites - zeolite A and EMC-2. Our previous theoretical findings from geometric simulation... -
Structural Investigation of high active Lewis acid catalysts for selective hy...
The selective oxidation of saturated C-H bonds is a crucial step in many industrial processes. Recent we have discovered an alternative green one-step route for the selective... -
Atomic and pore structure of amorphous zeolites
We will investigate a series of amorphised zeolitic solids and determine the short and medium range order structures and more importantly the nature of pore-size when we go from... -
Cooperative Catalysis of Olefin Metathesis over Single Metal Site and Bronste...
Neutron powder diffraction of W/Re/Mo-doped USY zeolites will enable us to rationalize their exceptionally high catalytic activities towards the cross-metathesis reaction... -
An investigation into the structure of zeolites ZSM-5, Beta and Y as a functi...
The inelastic neutron scattering spectrum of commercial samples of industrially important zeolites ZSM-5 (Si/Al ratios: 25, 30, 80,and 280), Beta (Si/Al ratios: 25, 38, and 300)... -
High-throughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well... -
Differentiable sampling of molecular geometries with uncertainty-based advers...
Neural network (NN) force fields can predict potential energy surfaces with high accuracy and speed compared to electronic structure methods typically used to generate their... -
Applicability of tail-corrections in the molecular simulations of porous mate...
Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the... -
On the effects of the degrees of freedom on calculating diffusion properties ...
If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to... -
High-throughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. Here we develop a single metric that captures how well... -
Barcodes for nanoporous materials
In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter... -
Applicability of tail-corrections in the molecular simulations of porous mate...
Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the... -
On the effects of the degrees of freedom on calculating diffusion properties ...
If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to... -
Applicability of tail-corrections in the molecular simulations of porous mate...
Molecular simulations with periodic boundary conditions require to define a certain cutoff distance beyond which pairwise dispersion interactions are neglected. For the... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Predicting Product Distribution of Propene Dimerization in Nanoporous Materia...
Project abstract: In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided...
