Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
A graph representation of molecular ensembles for polymer property prediction
Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …
molecules, a large chemical space of such materials is hypothetically accessible …
Calculation of absolute molecular entropies and heat capacities made simple
We propose a fully-automated composite scheme for the accurate and numerically stable
calculation of molecular entropies by efficiently combining density-functional theory (DFT) …
calculation of molecular entropies by efficiently combining density-functional theory (DFT) …
Nitrogen‐Rich Rigid Polybenzimidazole With Phosphoric Acid Shows Promising Electrochemical Activity and Stability for High‐Temperature Proton Exchange …
A Gao, W Wang, P Wang, H Wu, C Gong… - Advanced Functional …, 2023 - Wiley Online Library
Polybenzimidazoles (PBIs) are the most promising binders for the catalyst layer (CL) in high‐
temperature proton exchange membrane fuel cells (HT‐PEMFC). However, traditional …
temperature proton exchange membrane fuel cells (HT‐PEMFC). However, traditional …
Automated and efficient generation of general molecular aggregate structures
Modeling intermolecular interactions of complex non‐covalent structures is important in
many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and …
many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and …
Metal-and halide-free, solid-state polymeric water vapor sorbents for efficient water-sorption-driven cooling and atmospheric water harvesting
Metal-and halide-free, solid-state water vapor sorbents are highly desirable for water-
sorption-based applications, because most of the solid sorbents suffer from low water …
sorption-based applications, because most of the solid sorbents suffer from low water …
Spin‐Crossover Grafted Monolayer of a Co (II) Terpyridine Derivative Functionalized with Carboxylic Acid Groups
The synthesis and characterization of a new Co (II) spin‐crossover (SCO) complex based on
4′‐(4‐carboxyphenyl)− 2, 2′: 6′, 2 ″‐terpyridine ligand are reported. This complex can …
4′‐(4‐carboxyphenyl)− 2, 2′: 6′, 2 ″‐terpyridine ligand are reported. This complex can …
Searching the chemical space of bicyclic dienes for molecular solar thermal energy storage candidates
Photoswitches are molecular systems that are chemically transformed subsequent to
interaction with light and they find potential application in many new technologies. The …
interaction with light and they find potential application in many new technologies. The …
Unlocking the computational design of metal–organic cages
Metal–organic cages are macrocyclic structures that can possess an intrinsic void that can
hold molecules for encapsulation, adsorption, sensing, and catalysis applications. As metal …
hold molecules for encapsulation, adsorption, sensing, and catalysis applications. As metal …