20 datasets found

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack...

By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. When making new databases of such hypothetical...

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local...

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by...

Metal-organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

Metal-Organic Frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic-organic crystalline materials offer...

A new implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy is discussed. The method is based on...

We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute...

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in...

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue...

Due to their high accuracy, Double-Hybrid Density functionals emerged to important methods for molecular electronic-structure calculations. The high computational costs of...

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating...

Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for...

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack...