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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... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Two-dimensional materials from high-throughput computational exfoliation of e...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Symmetry-based computational search for novel binary and ternary 2D materials
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine' that constructs... -
Mapping uncharted territory in ice from zeolite networks to ice structures
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed... -
AiiDA 1.0, a scalable computational infrastructure for automated reproducible...
The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
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... -
Genomic and Phenomic Screens for Flower Related RING Type Ubiquitin E3 Ligase...
Flowering time control integrates endogenous as well as environmental signals to promote flower development. The pathways and molecular networks involved are complex and...