
Applicability of tailcorrections 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... 
Highthroughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2contaminated supplies has become increasingly important. Here we develop a single metric that captures how well... 
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... 
Applicability of tailcorrections 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... 
Highthroughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2contaminated 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 tailcorrections 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... 
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... 
Highthroughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2contaminated supplies has become increasingly important. Here we develop a single metric that captures how well... 
Highthroughput computational screening of nanoporous adsorbents for CO 2 cap...
With the growth of natural gas as an energy source, upgrading CO2contaminated supplies has become increasingly important. Here we develop a single metric that captures how well... 
Applicability of tailcorrections 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... 
Applicability of tailcorrections 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... 
Applicability of tailcorrections 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... 
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...