Tag: density functional theory

Researchers used computationally screened deep eutectic solvents to recover ginkgo flavonoids while removing allergenic ginkgolic acids with high selectivity.

University of Pittsburgh researchers have developed a diagnostic-guided method that makes gold-standard coupled cluster calculations fast and accurate for strongly ...

A new Nature Communications study shows that nonbridging surface oxygens, modulated by calcium versus magnesium cations, govern why some olivines ...

Researchers used quantum chemistry to pinpoint the reactive group driving acyl migration in enzymatic soybean oil degumming and showed that ...

A computational study combining density functional theory and multi-target molecular docking finds that the Panax notoginseng compound notoginsenoside L1 binds ...

First-principles calculations predict that a new silicene-like strontium sulfide nanosheet is stable and tunable, and that adsorbing a single vanadium ...

Princeton chemists have developed a rhodium-catalysed macrocyclization using a dual-functional directing group that enables general synthesis of tryptophan-crosslinked macrocyclic peptides, ...

A new deep learning architecture called Hessian Interatomic Potentials predicts the full molecular Hessian directly, delivering one to two orders ...

A neural-network potential developed in Japan enables simulations of 100,000-atom silicon crystals, revealing that hydrogen-induced platelets contain two to three ...

A new review maps the five competing carbon-nitrogen coupling pathways that govern whether electrochemical co-reduction of carbon dioxide and nitrate ...