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Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compo...
The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree... -
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... -
In Silico Design of Porous Polymer Networks: High Throughput Screening for Me...
Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable... -
Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 anal...
Metal–organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface... -
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage...
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate... -
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... -
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage...
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate... -
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage...
Here we present 69,840 covalent organic frameworks (COFs) assembled in silico from a set of 666 distinct organic linkers into 2D-layered and 3D configurations. We investigate... -
Mail-order metal-organic frameworks (MOFs): designing isoreticular MOF-5 anal...
Metal–organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface... -
In silico design of three-dimensional porous covalent organic frameworks via ...
Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metal–organic frameworks (MOFs) with the stability...