Tag: quantum chemistry

A new review maps quantum algorithms onto every stage of drug discovery, quantifying the enormous hardware gap between today's noisy ...

Researchers in China have shown that the tea-derived polyphenol theaflavin 3,3′-digallate dramatically improves the oxidative stability of camellia oil by ...

Quantum chemical simulations show that five pseudo-hemiindigo dyes can switch between isomeric states under visible light and could theoretically operate ...

The first measurement of a chemical bond in a superheavy element compound shows that relativistic effects weaken the seaborgium-carbonyl bond, ...

Machine-learning simulations validated by solid-state NMR spectroscopy reveal that lithium ions form anion-free multi-ion clusters in battery electrolytes, and that ...

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

A Princeton Plasma Physics Laboratory scientist has developed a faster molecular simulation method that identifies promising diamond-based defects for room-temperature ...

Chemists have measured for the first time the bond dissociation energy of a superheavy element compound, confirming that relativistic effects ...

Quantum chemical simulations by Danish researchers show that three atmospherically observed tricarboxylic acids, especially the flexible pinyl diaterpenylic ester, can ...

Molecular dynamics simulations show that thyme constituents, especially thymol, bind and structurally destabilize influenza H1N1 hemagglutinin more effectively than curcumin.