The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can…
The promotional effects on photocatalytic hydrogen production of CuxO clusters deposited using atomic layer deposition (ALD) on P25 TiO2 are presented. The structural and surface chemistry study of CuxO/TiO2 samples,…
Triplet-triplet annihilation photon upconversion (TTA-UC) is a process in which triplet excitons combine to form emissive singlets, and holds great promise to improve the spectral match in solar energy and…
Chemotherapy is almost exclusively administered via the intravenous (IV) route, which has serious limitations (e.g., patient discomfort, long hospital stays, need for trained staff, high cost, catheter failures, infections). Therefore,…
Cooperativity is used by living systems to circumvent energetic and entropic barriers to yield highly efficient molecular processes. Cooperative structural transitions involve the simultaneous, concerted displacement of molecules in a…
One can nowadays readily generate monodisperse colloidal nanocrystals, but a retrosynthetic analysis is still not possible since the underlying chemistry is often poorly understood. Here, we provide insight into the…
Triplet sensitization of rubrene by bulk lead halide perovskites has recently resulted in efficient infrared-to-visible photon upconversion via triplet-triplet annihilation. Notably, this process occurrs under solar relavant fluxes, potentially paving…
A stereoselective aminoiodination of activated alkynes withPhI(OAc){2|two} and amines {via|by way of|through|by means of} multiple-sitefunctionalization to afford (Z)diethyl2-(diphenylamino)-3-iodomaleate derivatives with superior yields has been described.The {key|important|crucial|essential} {feature|function} of this reaction…
While traditional crystallographic representations of structure play an important role in materials science, they are unsuitable for efficient machine learning. A range of effective numerical descriptors have been developed for…
The chemical and electrochemical reactions at the positive electrode-electrolyte interface in Li-ion batteries are hugely influential on cycle life and safety. Ni-rich layered transition metal oxides exhibit higher interfacial reactivity…